id category name description provided_by synonym :http://purl.obolibrary.org/obo/chebi/charge :http://purl.obolibrary.org/obo/chebi/formula :http://purl.obolibrary.org/obo/chebi/inchi :http://purl.obolibrary.org/obo/chebi/inchikey :http://purl.obolibrary.org/obo/chebi/mass :http://purl.obolibrary.org/obo/chebi/monoisotopicmass :http://purl.obolibrary.org/obo/chebi/smiles Date comment default_namespace deprecated has_alternative_id has_db_xref has_o_b_o_format_version has_o_b_o_namespace is_cyclic is_transitive knowledge_source logical_interpretation object predicate relation saved_by shorthand subject type CHEBI:117682 biolink:NamedThing 4-(dimethylamino)-N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide chebi589dcat7 0 C29H50N4O7S InChI=1S/C29H50N4O7S/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-41(7,37)38)13-14-26(25)40-23(3)11-8-9-16-39-27(21)19-32(6)28(35)12-10-15-31(4)5/h13-14,17,21-23,27,30,34H,8-12,15-16,18-20H2,1-7H3/t21-,22+,23+,27+/m1/s1 MTZUJVYQNWSRMQ-GGLGADRISA-N 598.797 598.34002 C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C LINCS:LSM-29131 chebi_ontology owl:Class CHEBI:24995 biolink:NamedThing lactam Cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. chebi589dcat7 Laktam|Laktame|lactams|lactam chebi_ontology owl:Class CHEBI:72777 biolink:NamedThing 7,8-dihydroneopterin 2'-phosphate(2-) An organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 7,8-dihydroneopterin 2'-phosphate. chebi589dcat7 7,8-dihydro-D-neopterin 2'-phosphate(2-)|7,8-dihydroneopterin 2'-monophosphate(2-)|(1S,2R)-1-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-1,3-dihydroxypropan-2-yl phosphate|7,8-dihydro-D-neopterin 2'-monophosphate(2-)|7,8-dihydroneopterin 2'-phosphate -2 C9H12N5O7P InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(2-15)21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/p-2/t4-,6+/m1/s1 FBQANDYMCCZFCT-XINAWCOVSA-L 333.19460 333.04853 Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@@H](CO)OP([O-])([O-])=O PMID:19746965|MetaCyc:CPD-13344 chebi_ontology owl:Class CHEBI:58945 biolink:NamedThing organophosphate oxoanion An organic phosphoric acid derivative in which one or more oxygen atoms of the phosphate group(s) has been deprotonated. chebi589dcat7 organophosphate oxoanions chebi_ontology owl:Class CHEBI:77796 biolink:NamedThing 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid A quinolone that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted at positions 1, 6, and 7 by 2,4-difluorophenyl, fluorine, and 3-methylpiperazin-1-yl groups, respectively. chebi589dcat7 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid 0 C21H18F3N3O3 InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30) QKDHBVNJCZBTMR-UHFFFAOYSA-N 417.38110 417.13003 CC1CN(CCN1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F chebi_ontology owl:Class CHEBI:86324 biolink:NamedThing quinolone antibiotic An organonitrogen heterocyclic antibiotic whose structure contains a quinolone or quinolone-related skeleton. chebi589dcat7 quinolone antibiotics chebi_ontology owl:Class CHEBI:65741 biolink:NamedThing 4'-O-demethylknipholone-4'-O-beta-D-glucopyranoside An anthraquinone that is knipholone in which the O-methyl group is replaced by a beta-D-glucopyranosyl group. It is isolated from the roots of Bulbine frutescens and exhibits trypanocidal and antiplasmodial activities. chebi589dcat7 2-acetyl-4-(4,5-dihydroxy-2-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl)-3,5-dihydroxyphenyl beta-D-glucopyranoside 0 C29H26O13 InChI=1S/C29H26O13/c1-9-6-13(33)21-22(23(35)11-4-3-5-12(32)19(11)26(21)38)17(9)20-14(34)7-15(18(10(2)31)25(20)37)41-29-28(40)27(39)24(36)16(8-30)42-29/h3-7,16,24,27-30,32-34,36-37,39-40H,8H2,1-2H3/t16-,24-,27+,28-,29-/m1/s1 AOJYFODHRHWWEN-GQUXZSRASA-N 582.510 582.13734 O([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=CC(=C(C=3C4=C(C(=O)C5=C(C=CC=C5C4=O)O)C(=CC3C)O)C(=C2C(=O)C)O)O Reaxys:10140237|PMID:12193014 chebi_ontology owl:Class CHEBI:22798 biolink:NamedThing beta-D-glucoside Any D-glucoside in which the anomeric centre has beta-configuration. chebi589dcat7 beta-D-glucosides|a beta-D-glucoside|beta-D-glucoside 0 C6H11O6R 179.148 179.05556 [C@@H]1(O[C@H]([C@H](O)[C@H]([C@@H]1O)O)O*)CO CHEBI:10400 KEGG:C00963 chebi_ontology owl:Class CHEBI:115400 biolink:NamedThing 1-(3-methoxyphenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea chebi589dcat7 0 C25H34N4O5 InChI=1S/C25H34N4O5/c1-16-13-26-17(2)15-34-22-12-19(9-10-21(22)24(30)29(3)14-23(16)33-5)28-25(31)27-18-7-6-8-20(11-18)32-4/h6-12,16-17,23,26H,13-15H2,1-5H3,(H2,27,28,31)/t16-,17+,23-/m0/s1 NAQHKEYVSHPAHI-MFEFFIJZSA-N 470.562 470.25292 C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C LINCS:LSM-26857 chebi_ontology owl:Class CHEBI:160047 biolink:NamedThing Lys-Ile-Pro chebi589dcat7 (2R)-1-[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid 0 C17H32N4O4 InChI=1S/C17H32N4O4/c1-3-11(2)14(20-15(22)12(19)7-4-5-9-18)16(23)21-10-6-8-13(21)17(24)25/h11-14H,3-10,18-19H2,1-2H3,(H,20,22)(H,24,25)/t11-,12-,13+,14-/m0/s1 IZJGPPIGYTVXLB-FQUUOJAGSA-N 356.467 356.24236 O=C(N1[C@H](CCC1)C(O)=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@H](CC)C chebi_ontology owl:Class CHEBI:16670 biolink:NamedThing peptide Amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another with formal loss of water. The term is usually applied to structures formed from alpha-amino acids, but it includes those derived from any amino carboxylic acid. X = OH, OR, NH2, NHR, etc. chebi589dcat7 peptidos|Peptide|peptido|Peptid|peptides 0 (C2H2NOR)nC2H3NOR CHEBI:7990|CHEBI:14753|CHEBI:25906 KEGG:C00012 chebi_ontology owl:Class CHEBI:65476 biolink:NamedThing BE-54238B An organic heterohexacyclic compound that is isolated from Streptomyces sp. A54238. It exhibits inhibitory efficacy against the growth of human tumour cells. chebi589dcat7 7-hydroxy-1-(1-hydroxyethyl)-8-methyl-2,3,8,9a,10,12a-hexahydro-6H-benzo[cd]furo[2',3':5,6]pyrano[3,4-g]pyrrolo[1,2-a]indole-6,11(1H)-dione 0 C22H21NO6 InChI=1S/C22H21NO6/c1-8(24)11-4-5-12-10-3-6-13(25)18-17(10)20(23(11)12)19-16(21(18)27)9(2)28-14-7-15(26)29-22(14)19/h3,6,8-9,11,14,22,24,27H,4-5,7H2,1-2H3 GROPDRMIDADBEP-UHFFFAOYSA-N 395.40520 395.13689 CC(O)C1CCc2c3C=CC(=O)c4c(O)c5C(C)OC6CC(=O)OC6c5c(n12)c34 PMID:10724004|Reaxys:8517555 chebi_ontology owl:Class CHEBI:38101 biolink:NamedThing organonitrogen heterocyclic compound Any organonitrogen compound containing a cyclic component with nitrogen and at least one other element as ring member atoms. chebi589dcat7 organonitrogen heterocyclic compounds|heterocyclic organonitrogen compounds chebi_ontology owl:Class CHEBI:79879 biolink:NamedThing B-norcholesterol A 3beta-hydroxy-Delta(5)-steroid that is cholesterol in which a methylene (CH2) group has been removed from the B-ring. chebi589dcat7 B-norcholest-5-en-3beta-ol|(3beta)-B-norcholest-5-en-3-ol|7-norcholest-5-en-3beta-ol|(3R,3aR,5aS,5bR,8S,10aS,10bS)-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,5a,5b,6,7,8,9,10a,10b-tetradecahydrocyclopenta[a]fluoren-8-ol|3beta-hydroxy-B-norcholest-5-ene 0 C26H44O InChI=1S/C26H44O/c1-17(2)7-6-8-18(3)22-9-10-23-21-16-19-15-20(27)11-13-25(19,4)24(21)12-14-26(22,23)5/h16-18,20-24,27H,6-15H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26-/m1/s1 WEZNLBQEKWESKA-XSLNCIIRSA-N 372.637 372.33922 [H][C@@]1(CC[C@@]2([H])[C@]3([H])C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C CAS:6544-70-3|PMID:31545961|PMID:4301039|KEGG:C15378 chebi_ontology owl:Class CHEBI:1722 biolink:NamedThing 3beta-hydroxy-Delta(5)-steroid Any 3beta-hydroxy-steroid that contains a double bond between positions 5 and 6. chebi589dcat7 3beta-hydroxy-Delta(5)-steroids|a 3beta-hydroxy-Delta(5)-steroid|3beta-hydroxy Delta(5)-steroids 0 C19H29OR 273.434 273.22184 C12C(C3C(C(CC3)*)(C)CC1)CC=C4C2(CC[C@@H](C4)O)C CHEBI:20245|CHEBI:13608|CHEBI:136845 KEGG:C03836|MetaCyc:3b-hydroxy-D5-steroids chebi_ontology owl:Class CHEBI:108076 biolink:NamedThing 3-(4-methoxyanilino)-1-(3,4,5-trimethoxyphenyl)-2-propen-1-one chebi589dcat7 0 C19H21NO5 InChI=1S/C19H21NO5/c1-22-15-7-5-14(6-8-15)20-10-9-16(21)13-11-17(23-2)19(25-4)18(12-13)24-3/h5-12,20H,1-4H3 IBIXFMIFCOIBJZ-UHFFFAOYSA-N 343.374 343.14197 COC1=CC=C(C=C1)NC=CC(=O)C2=CC(=C(C(=C2)OC)OC)OC LINCS:LSM-19453 chebi_ontology owl:Class CHEBI:35618 biolink:NamedThing aromatic ether Any ether in which the oxygen is attached to at least one aryl substituent. chebi589dcat7 chebi_ontology owl:Class CHEBI:67558 biolink:NamedThing 5E-7-oxozeaenol A macrolide that is the 7-oxo derivative of zeaenol (the 5E stereoisomer). Isolated from Fungi, it exhibits cytotoxic, antibacterial and inhibitory activity against NF-kappaB. chebi589dcat7 LL-Z1640-1|(2E,5S,6S,8E,11S)-5,6,15-trihydroxy-17-methoxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(18),2,8,14,16-pentaene-7,13-dione|(3S,5E,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione 0 C19H22O7 InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3+/t11-,15-,18+/m0/s1 NEQZWEXWOFPKOT-ULSULSEOSA-N 362.37380 362.13655 COc1cc(O)c2C(=O)O[C@@H](C)C\C=C\C(=O)[C@@H](O)[C@@H](O)C\C=C\c2c1 PMID:21513293|Reaxys:5452473 chebi_ontology owl:Class CHEBI:93291 biolink:NamedThing 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-(1-pyrrolidinyl)ethyl]acetamide chebi589dcat7 0 C21H24Cl2N2O InChI=1S/C21H24Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3/t20-/m1/s1 AEJOEPSMZCEYJN-HXUWFJFHSA-N 391.335 390.12657 CN([C@H](CN1CCCC1)C2=CC=CC=C2)C(=O)CC3=CC(=C(C=C3)Cl)Cl LINCS:LSM-3643 chebi_ontology owl:Class CHEBI:22160 biolink:NamedThing acetamides Compounds with the general formula RNHC(=O)CH3. chebi589dcat7 chebi_ontology owl:Class CHEBI:128623 biolink:NamedThing [(8R,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol chebi589dcat7 0 C29H35FN2O2 InChI=1S/C29H35FN2O2/c30-26-6-2-1-5-24(26)10-7-22-8-11-25(12-9-22)29-27-20-31(19-23-13-17-34-18-14-23)15-3-4-16-32(27)28(29)21-33/h1-2,5-6,8-9,11-12,23,27-29,33H,3-4,13-21H2/t27-,28-,29-/m0/s1 CUZIWLSYIOFIPC-AWCRTANDSA-N 462.600 462.26826 C1CCN2[C@@H](CN(C1)CC3CCOCC3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F LINCS:LSM-40177 chebi_ontology owl:Class CHEBI:36820 biolink:NamedThing ring assembly Two or more cyclic systems (single rings or fused systems) which are directly joined to each other by double or single bonds are named ring assemblies when the number of such direct ring junctions is one less than the number of cyclic systems involved. chebi589dcat7 ring assemblies|ring assembly chebi_ontology owl:Class CHEBI:79710 biolink:NamedThing Androsta-4,9(11)-diene-3,17-dione chebi589dcat7 9(11)-Dehydroandrostenedione 0 C19H24O2 InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h8,11,14-15H,3-7,9-10H2,1-2H3/t14-,15-,18-,19-/m0/s1 HJTUINCBGMVXOB-LNMJFAINSA-N 284.39270 284.17763 C[C@]12CC=C3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O KEGG:C15194 chebi_ontology owl:Class CHEBI:36834 biolink:NamedThing 3-hydroxy steroid Any hydroxy steroid carrying a hydroxy group at position 3. chebi589dcat7 3-hydroxy steroids chebi_ontology owl:Class CHEBI:49059 biolink:NamedThing D-threonic acid chebi589dcat7 (2S,3R)-2,3,4-trihydroxybutanoic acid|D-threonic acid 0 C4H8O5 InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m1/s1 JPIJQSOTBSSVTP-GBXIJSLDSA-N 136.10332 136.03717 OC[C@@H](O)[C@H](O)C(O)=O Beilstein:1722838 chebi_ontology owl:Class CHEBI:26984 biolink:NamedThing threonic acid chebi589dcat7 threonic acid|rel-(2R,3S)-2,3,4-trihydroxybutanoic acid|2,3,4-trihydroxy-(threo)-butanoic acid|(R*,S*)-2,3,4-trihydroxybutanoic acid 0 C4H8O5 136.103 136.03717 Beilstein:1722842|Beilstein:8036290|CAS:3909-12-4 chebi_ontology owl:Class CHEBI:40087 biolink:NamedThing N-[(5-{2-[(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}thiophen-2-yl)carbonyl]-L-glutamic acid chebi589dcat7 chebi_ontology owl:Class CHEBI:26961 biolink:NamedThing thiophenes Compounds containing at least one thiophene ring. chebi589dcat7 chebi_ontology owl:Class CHEBI:132925 biolink:NamedThing SH-11037 A homoisoflavonoid that is cremastranone in which the phenolic hydroxy of the 3-hydroxy-4-methoxybenzyl group has undergone formal esterification with N-Boc-L-phenylalanine and in which both of the remaining hydroxy groups have undergone O-methylation. chebi589dcat7 2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl N-(tert-butoxycarbonyl)-L-phenylalaninate|2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl (2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate 0 C34H39NO10 InChI=1S/C34H39NO10/c1-34(2,3)45-33(38)35-23(16-20-11-9-8-10-12-20)32(37)44-25-17-21(13-14-24(25)39-4)15-22-19-43-26-18-27(40-5)30(41-6)31(42-7)28(26)29(22)36/h8-14,17-18,22-23H,15-16,19H2,1-7H3,(H,35,38)/t22?,23-/m0/s1 WNDLJGVBWVLFKK-WCSIJFPASA-N 621.675 621.25740 C12=C(C(=C(C=C1OCC(C2=O)CC=3C=CC(=C(C3)OC(=O)[C@@H](NC(OC(C)(C)C)=O)CC=4C=CC=CC4)OC)OC)OC)OC PMID:27481561|Reaxys:27554585|PMID:26035340|PMID:27148944 chebi_ontology owl:Class CHEBI:86008 biolink:NamedThing homoisoflavonoid Any homoflavonoid characterized by addition of an extra carbon atom to the C6-C3-C6 backbone of the isoflavonoid skeleton. chebi589dcat7 homoisoflavonoids chebi_ontology owl:Class CHEBI:65886 biolink:NamedThing euphornin L A macrocyclic diterpenoid isolated from Euphorbia helioscopia and has been shown to exhibit cytotoxicity against HL-60 cell lines. chebi589dcat7 (1S,2R,3aR,4R,5S,6E,9R,11R,12E,13aS)-3a,4,9,11-tetrakis(acetyloxy)-2,5,8,8,12-pentamethyl-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopenta[12]annulen-1-yl benzoate 0 C35H46O10 InChI=1S/C35H46O10/c1-20-15-16-34(8,9)30(42-24(5)37)18-29(41-23(4)36)21(2)17-28-31(44-33(40)27-13-11-10-12-14-27)22(3)19-35(28,45-26(7)39)32(20)43-25(6)38/h10-17,20,22,28-32H,18-19H2,1-9H3/b16-15+,21-17+/t20-,22+,28-,29+,30+,31-,32+,35+/m0/s1 FZKCYZNAORCYGO-YJKPJJMFSA-N 626.73370 626.30910 [H][C@@]12\C=C(C)\[C@@H](C[C@@H](OC(C)=O)C(C)(C)\C=C\[C@H](C)[C@@H](OC(C)=O)[C@]1(C[C@@H](C)[C@@H]2OC(=O)c1ccccc1)OC(C)=O)OC(C)=O PMID:18452010|PMID:19099222 chebi_ontology owl:Class CHEBI:23849 biolink:NamedThing diterpenoid Any terpenoid derived from a diterpene. The term includes compounds in which the C20 skeleton of the parent diterpene has been rearranged or modified by the removal of one or more skeletal atoms (generally methyl groups). chebi589dcat7 C20 isoprenoids|diterpenoides|diterpenoids LIPID_MAPS_class:LMPR0104 chebi_ontology owl:Class CHEBI:104993 biolink:NamedThing 1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[4-(1-pyrrolidinylsulfonyl)phenyl]-1,2,4-triazol-3-yl]thio]ethanone chebi589dcat7 0 C23H25N5O3S2 InChI=1S/C23H25N5O3S2/c1-26-22(18-8-10-19(11-9-18)33(30,31)27-13-4-5-14-27)24-25-23(26)32-16-21(29)28-15-12-17-6-2-3-7-20(17)28/h2-3,6-11H,4-5,12-16H2,1H3 VMCJBYOKXRANAM-UHFFFAOYSA-N 483.609 483.13988 CN1C(=NN=C1SCC(=O)N2CCC3=CC=CC=C32)C4=CC=C(C=C4)S(=O)(=O)N5CCCC5 LINCS:LSM-16356 chebi_ontology owl:Class CHEBI:35727 biolink:NamedThing triazoles An azole in which the five-membered heterocyclic aromatic skeleton contains three N atoms and two C atoms. chebi589dcat7 triazole compounds chebi_ontology owl:Class CHEBI:65600 biolink:NamedThing cathestatin B A carboxamide obtained by the formal condensation of the carboxylic group of oxirane-2,3-dicarboxylic acid with the amino group of N-(4-aminobutyl)-L-tyrosinamide (the 2S,3S stereoisomer). An antibiotic isolated from the fermentation broth of Penicillium citrinum, it acts as a potent inhibitor of cysteine protease. chebi589dcat7 (2S,3S)-3-{[(2S)-1-[(4-aminobutyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}oxirane-2-carboxylic acid 0 C17H23N3O6 InChI=1S/C17H23N3O6/c18-7-1-2-8-19-15(22)12(9-10-3-5-11(21)6-4-10)20-16(23)13-14(26-13)17(24)25/h3-6,12-14,21H,1-2,7-9,18H2,(H,19,22)(H,20,23)(H,24,25)/t12-,13-,14-/m0/s1 JAJMETBQBCMJSZ-IHRRRGAJSA-N 365.38100 365.15869 NCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1O[C@@H]1C(O)=O PMID:8642005|PMID:7766039|Reaxys:7231119 chebi_ontology owl:Class CHEBI:25384 biolink:NamedThing monocarboxylic acid An oxoacid containing a single carboxy group. chebi589dcat7 monocarboxylic acids chebi_ontology owl:Class CHEBI:65458 biolink:NamedThing aureoquinone A naphthoquinone that is 1,4-naphthoquinone substituted by hydroxy groups at positions 2, 5, 7,and 8 and methyl groups at positions 3 and 6. It is isolated from surface cultures of Aureobasidium and acts as a protease inhibitor. chebi589dcat7 2,5,7,8-tetrahydroxy-3,6-dimethylnaphthalene-1,4-dione 0 C12H10O6 InChI=1S/C12H10O6/c1-3-7(13)5-6(11(17)9(3)15)12(18)10(16)4(2)8(5)14/h13,15-17H,1-2H3 REESKGYZXCEZKQ-UHFFFAOYSA-N 250.20420 250.04774 CC1=C(O)C(=O)c2c(O)c(O)c(C)c(O)c2C1=O PMID:11213290|Patent:DE10349512|Reaxys:2588151 chebi_ontology owl:Class CHEBI:132157 biolink:NamedThing hydroxy-1,4-naphthoquinone Any member of the class of 1,4-naphthoquinones in which the naphthoquinone moiety is substituted by at least one hydroxy group. chebi589dcat7 hydroxy-1,4-naphthoquinones chebi_ontology owl:Class CHEBI:140930 biolink:NamedThing 10S,17S-DiHDoHE chebi589dcat7 0 C22H32O4 InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8-,10-3-,11-6-,17-12+,18-13+/t20-,21-/m0/s1 CRDZYJSQHCXHEG-XLBFCUQGSA-N 360.488 360.23006 C(O)(=O)CC/C=C\C/C=C\C[C@@H](/C=C/C=C\C=C\[C@H](C/C=C\CC)O)O LIPID_MAPS_instance:LMFA04040003 chebi_ontology owl:Class CHEBI:27283 biolink:NamedThing very long-chain fatty acid A fatty acid which has a chain length greater than C22. Very long-chain fatty acids which have a chain length greater than C27 are also known as ultra-long-chain fatty acids. chebi589dcat7 higher fatty acid|VLCFAs|VLCFA|very long-chain fatty acids 0 CH2OR 45.017 44.99765 OC([*])=O LIPID_MAPS_instance:LMFA01010025 chebi_ontology owl:Class CHEBI:150629 biolink:NamedThing CID 91845711 chebi589dcat7 WURCS=2.0/5,16,15/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][a1221m-1a_1-5]/1-1-2-3-1-4-1-4-1-4-3-1-4-1-4-5/a4-b1_a6-p1_b4-c1_c3-d1_c6-k1_d2-e1_d4-g1_e4-f1_g4-h1_h3-i1_i4-j1_k2-l1_k6-n1_l4-m1_n4-o1|Gal(b1-4)GlcNAc(b1-3)Gal(b1-4)GlcNAc(b1-4)[Gal(b1-4)GlcNAc(b1-2)]Man(a1-3)[Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]b-GlcNAc|beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->3)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-[beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)]-alpha-D-manno-hexopyranosyl-(1->3)-[beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-[beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->6)]-alpha-D-manno-hexopyranosyl-(1->6)]-beta-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-[6-deoxy-alpha-L-galacto-hexopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-gluco-hexopyranose 0 C110H183N7O80 InChI=1S/C110H183N7O80/c1-24-54(137)69(152)75(158)102(170-24)168-23-46-90(62(145)47(95(166)171-46)111-25(2)130)187-98-50(114-28(5)133)65(148)88(42(19-128)179-98)193-108-82(165)92(61(144)45(184-108)22-169-109-93(196-100-52(116-30(7)135)67(150)85(39(16-125)181-100)190-105-78(161)72(155)57(140)34(11-120)174-105)74(157)59(142)44(185-109)21-167-96-48(112-26(3)131)63(146)83(37(14-123)177-96)188-103-76(159)70(153)55(138)32(9-118)172-103)195-110-94(197-101-53(117-31(8)136)68(151)86(40(17-126)182-101)191-106-79(162)73(156)58(141)35(12-121)175-106)80(163)89(43(20-129)183-110)186-97-49(113-27(4)132)64(147)87(41(18-127)178-97)192-107-81(164)91(60(143)36(13-122)176-107)194-99-51(115-29(6)134)66(149)84(38(15-124)180-99)189-104-77(160)71(154)56(139)33(10-119)173-104/h24,32-110,118-129,137-166H,9-23H2,1-8H3,(H,111,130)(H,112,131)(H,113,132)(H,114,133)(H,115,134)(H,116,135)(H,117,136)/t24-,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55-,56-,57-,58-,59+,60-,61+,62+,63-,64+,65+,66+,67+,68+,69+,70-,71-,72-,73-,74-,75-,76+,77+,78+,79+,80-,81+,82-,83+,84+,85+,86+,87+,88+,89+,90+,91-,92-,93-,94-,95+,96+,97-,98-,99-,100-,101-,102+,103-,104-,105-,106-,107-,108-,109-,110+/m0/s1 UPFTUNYKAZPQJO-ISAVEHBFSA-N 2883.643 2882.04667 O([C@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4NC(=O)C)CO)[C@H]3O)CO)[C@H](O)[C@H]2NC(=O)C)CO)[C@H](O)[C@@H]1O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H]([C@H](O)[C@H](O)[C@H]7O)CO)[C@H](O)[C@H]6NC(=O)C)CO)CO)[C@H]8[C@H](O)[C@H](O[C@@H](O[C@H]9[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]9CO)O[C@H]%10[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]%10CO[C@@H]%11O[C@H]([C@@H](O)[C@@H](O)[C@@H]%11O)C)O)[C@H]8O)CO[C@H]%12O[C@@H]([C@@H](O)[C@H](O)[C@@H]%12O[C@@H]%13O[C@@H]([C@@H](O[C@@H]%14O[C@@H]([C@H](O)[C@H](O)[C@H]%14O)CO)[C@H](O)[C@H]%13NC(=O)C)CO)CO[C@@H]%15O[C@@H]([C@@H](O[C@@H]%16O[C@@H]([C@H](O)[C@H](O)[C@H]%16O)CO)[C@@H](O)[C@H]%15NC(=O)C)CO GlyTouCan:G36787EI|GlyGen:G36787EI chebi_ontology owl:Class CHEBI:78616 biolink:NamedThing carbohydrates and carbohydrate derivatives Any organooxygen compound that is a polyhydroxy-aldehyde or -ketone, or a compound derived from one. Carbohydrates contain only carbon, hydrogen and oxygen and usually have an empirical formula Cm(H2O)n; carbohydrate derivatives may contain other elements by substitution or condensation. chebi589dcat7 carbohydrates and derivatives|carbohydrates and their derivatives chebi_ontology owl:Class CHEBI:137579 biolink:NamedThing diacylglycerol 44:3 chebi589dcat7 DG(44:3) 0 C47H86O5 89.070 730.64753 C(O*)C(O*)CO* chebi_ontology owl:Class CHEBI:18035 biolink:NamedThing diglyceride A glyceride that is glycerol in which any two of the hydroxy groups have been acylated. In the structure shown, two of the R groups (positions not specified) are acyl groups while the remaining R group can be either H or an alkyl group. chebi589dcat7 a diacylglycerol|diglycerides|di-O-acylglycerols|Diglyceride|diacylglycerols|Diacylglycerol 0 C5H6O5R2 89.07000 89.02387 [*]OCC(CO[*])O[*] CHEBI:23653|CHEBI:14135|CHEBI:4481 KEGG:C00165|LIPID_MAPS_class:LMGL0201 chebi_ontology owl:Class CHEBI:162626 biolink:NamedThing Gln-Val-Gly chebi589dcat7 2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]acetic acid 0 C12H22N4O5 InChI=1S/C12H22N4O5/c1-6(2)10(12(21)15-5-9(18)19)16-11(20)7(13)3-4-8(14)17/h6-7,10H,3-5,13H2,1-2H3,(H2,14,17)(H,15,21)(H,16,20)(H,18,19)/t7-,10-/m0/s1 QGWXAMDECCKGRU-XVKPBYJWSA-N 302.331 302.15902 O=C(N[C@@H](C(C)C)C(=O)NCC(O)=O)[C@@H](N)CCC(=O)N chebi_ontology owl:Class CHEBI:132478 biolink:NamedThing sphinganine-1-phosphocholine A phosphosphingolipid consisting of sphinganine having a phosphocholine group attached to its primary hydroxyl group. chebi589dcat7 SM(d18:0/0:0)|LysoSM(d18:0)|dihydrosphingosine-1-phosphocholine|dihydrosphingosylphosphorylcholine|(2S,3R)-2-amino-3-hydroxyoctadecyl 2-(trimethylazaniumyl)ethyl phosphate 0 C23H51N2O5P InChI=1S/C23H51N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h22-23,26H,5-21,24H2,1-4H3/t22-,23+/m0/s1 GSEOJHIBPQRSNH-XZOQPEGZSA-N 466.636 466.35356 O=P(OCC[N+](C)(C)C)(OC[C@H](N)[C@@H](CCCCCCCCCCCCCCC)O)[O-] Reaxys:9819448|LIPID_MAPS_instance:LMSP01060002|PMID:26364855 chebi_ontology owl:Class CHEBI:36700 biolink:NamedThing phosphocholines Any compound having phosphocholine as part of its structure. chebi589dcat7 O-phosphocholines|choline phosphates|phosphorylcholines chebi_ontology owl:Class CHEBI:157241 biolink:NamedThing (2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid chebi589dcat7 WURCS=2.0/5,5,4/[h2112h_2*NCC/3=O][a2112h-1b_1-5][a1221m-1a_1-5][Aad21122h-2a_2-6_5*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O]/1-2-3-4-5/a3-b1_a6-e1_b2-c1_b3-d2 0 C39H67N3O28 InChI=1S/C39H67N3O28/c1-11-23(53)29(59)30(60)36(64-11)68-34-33(70-39(38(61)62)5-16(50)21(41-13(3)48)32(69-39)24(54)17(51)7-44)27(57)20(9-46)66-37(34)67-31(15(6-43)40-12(2)47)25(55)18(52)10-63-35-22(42-14(4)49)28(58)26(56)19(8-45)65-35/h11,15-37,43-46,50-60H,5-10H2,1-4H3,(H,40,47)(H,41,48)(H,42,49)(H,61,62)/t11-,15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25-,26+,27-,28+,29+,30-,31+,32+,33-,34+,35+,36-,37-,39-/m0/s1 WWCBSZPSXAQGEJ-IFPQTWCSSA-N 1025.958 1025.39111 O([C@@H]1[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@@H]([C@@H](O)[C@H](O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO)[C@@H](NC(=O)C)CO)[C@]4(O[C@H]([C@H](NC(=O)C)[C@@H](O)C4)[C@H](O)[C@H](O)CO)C(O)=O GlyTouCan:G48321FJ|GlyGen:G48321FJ chebi_ontology owl:Class CHEBI:99917 biolink:NamedThing N-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-3-(1-piperidinyl)propanamide chebi589dcat7 0 C22H34ClN3O5S InChI=1S/C22H34ClN3O5S/c23-17-5-4-6-19(15-17)32(29,30)25-20-8-7-18(31-21(20)16-27)9-11-24-22(28)10-14-26-12-2-1-3-13-26/h4-6,15,18,20-21,25,27H,1-3,7-14,16H2,(H,24,28)/t18-,20-,21+/m0/s1 QYROUQDLUMQXKE-SESVDKBCSA-N 488.042 487.19077 C1CCN(CC1)CCC(=O)NCC[C@@H]2CC[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC(=CC=C3)Cl LINCS:LSM-11296 chebi_ontology owl:Class CHEBI:20857 biolink:NamedThing C-glycosyl compound A glycosyl compound arising formally from the elimination of water from a glycosidic hydroxy group and an H atom bound to a carbon atom, thus creating a C-C bond. chebi589dcat7 C-glycoside|C-glycosyl compounds|C-glycosides chebi_ontology owl:Class CHEBI:46442 biolink:NamedThing vanadate(3-) A vanadium oxoanion that is a trianion with formula VO4 in which the vanadium is in the +5 oxidation state and is attached to four oxygen atoms. chebi589dcat7 orthovanadate|tetraoxovanadate(V)|tetraoxidovanadate(3-)|[VO4](3-)|VANADATE ION|ortho-Vanadate|tetraoxovanadate(3-)|VO4(3-)|vanadate -3 O4V InChI=1S/4O.V/q;3*-1; LSGOVYNHVSXFFJ-UHFFFAOYSA-N 114.93910 114.92526 [O-][V]([O-])([O-])=O CHEBI:46439|CHEBI:10617 COMe:MOL000160|Wikipedia:Vanadate|PDBeChem:VO4|PMID:16529963|CAS:14333-18-7|PMID:12151384|MolBase:48|Gmelin:2106|KEGG:C11627|PMID:16921521|PMID:19689775|PMID:2959372 chebi_ontology owl:Class CHEBI:30528 biolink:NamedThing vanadium oxoanion chebi589dcat7 vanadium oxoanions|vanadium oxoanion|Vanadate CHEBI:35167|CHEBI:27272|CHEBI:9929 KEGG:C00754 chebi_ontology owl:Class CHEBI:106876 biolink:NamedThing N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide chebi589dcat7 0 C29H47N5O6S InChI=1S/C29H47N5O6S/c1-7-13-32(5)17-27-21(2)16-34(22(3)19-35)29(36)25-15-24(31-41(37,38)28-18-33(6)20-30-28)11-12-26(25)40-23(4)10-8-9-14-39-27/h11-12,15,18,20-23,27,31,35H,7-10,13-14,16-17,19H2,1-6H3/t21-,22+,23+,27+/m0/s1 IKHNOPCXKIAMPI-IILZIBOQSA-N 593.781 593.32471 CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C LINCS:LSM-18231 chebi_ontology owl:Class CHEBI:52898 biolink:NamedThing azamacrocycle A cyclic macromolecule containing one or more nitrogen atoms in place of carbon either as the divalent group NH for the group CH2 or a single trivalent nitrogen atom for the group CH. chebi589dcat7 aza-macrocycle|aza macrocycle|aza macrocyclic compound|azamacrocycles chebi_ontology owl:Class CHEBI:162307 biolink:NamedThing Pro-Gly-Gln chebi589dcat7 (2S)-5-amino-5-oxo-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid 0 C12H20N4O5 InChI=1S/C12H20N4O5/c13-9(17)4-3-8(12(20)21)16-10(18)6-15-11(19)7-2-1-5-14-7/h7-8,14H,1-6H2,(H2,13,17)(H,15,19)(H,16,18)(H,20,21)/t7-,8-/m0/s1 JMVQDLDPDBXAAX-YUMQZZPRSA-N 300.315 300.14337 O=C(NCC(=O)N[C@@H](CCC(=O)N)C(O)=O)[C@H]1NCCC1 chebi_ontology owl:Class CHEBI:25676 biolink:NamedThing oligopeptide A peptide containing a relatively small number of amino acids. chebi589dcat7 Oligopeptid|oligopeptides|oligopeptido CHEBI:7755 Wikipedia:Oligopeptide chebi_ontology owl:Class CHEBI:177874 biolink:NamedThing NiFe4S5 cluster A nickel-iron-sulfur cluster in which the nickel and iron atoms are linked by bridging sulfur atoms with the ratio Ni:Fe:S = 1:4:5. chebi589dcat7 [Ni-4Fe-5S] cluster 0 Fe4NiS5 InChI=1S/4Fe.Ni.5S DHBVHUGSWMHFLY-UHFFFAOYSA-N 442.370 441.53544 [Fe]12S3[Ni]4S[Fe]S5[Fe]3S2[Fe]5S14 PDBeChem:NFS|PMID:15113209 chebi_ontology owl:Class CHEBI:60400 biolink:NamedThing nickel-iron-sulfur cluster A metal-sulfur cluster comprising both nickel and iron atoms and bridging sulfur ligands. chebi589dcat7 Ni/Fe/S cluster|[Ni-Fe-S] cluster chebi_ontology owl:Class CHEBI:92365 biolink:NamedThing 3-oxo-2-phenyl-1,2-benzothiazole-5-carbonitrile chebi589dcat7 0 C14H8N2OS InChI=1S/C14H8N2OS/c15-9-10-6-7-13-12(8-10)14(17)16(18-13)11-4-2-1-3-5-11/h1-8H XQEDKYZZOOXEPS-UHFFFAOYSA-N 252.293 252.03573 C1=CC=C(C=C1)N2C(=O)C3=C(S2)C=CC(=C3)C#N LINCS:LSM-2448 chebi_ontology owl:Class CHEBI:37947 biolink:NamedThing benzothiazoles chebi589dcat7 chebi_ontology owl:Class CHEBI:119870 biolink:NamedThing 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)thio]-N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]acetamide chebi589dcat7 0 C15H19N5O2S4 InChI=1S/C15H19N5O2S4/c1-4-20-12(22)11-9(6-8(3)25-11)16-14(20)24-7-10(21)17-13-18-19-15(26-13)23-5-2/h8H,4-7H2,1-3H3,(H,17,18,21) GPRJQOQOYLDMRI-UHFFFAOYSA-N 429.609 429.04216 CCN1C(=O)C2=C(CC(S2)C)N=C1SCC(=O)NC3=NN=C(S3)SCC LINCS:LSM-31314 chebi_ontology owl:Class CHEBI:35839 biolink:NamedThing arsorane chebi589dcat7 lambda(5)-arsane|arsorane 0 AsH5 InChI=1S/AsH5/h1H5 FFBCLZHRHDRKFK-UHFFFAOYSA-N 79.96130 79.96072 [H][As]([H])([H])([H])[H] Gmelin:693277 chebi_ontology owl:Class CHEBI:35840 biolink:NamedThing arsoranes lambda(5)-arsane and its hydrocarbyl derivatives. By extension the term also applies to arsonium ylides. chebi589dcat7 arsoranes chebi_ontology owl:Class CHEBI:64236 biolink:NamedThing (6E)-8-oxogeraniol A monoterpenoid that is geraniol bearing an oxo substituent at position 8. chebi589dcat7 (6E)-8-oxogeraniol|(E,E)-8-hydroxy-2,6-dimethylocta-2,6-dienal|trans,trans-8-hydroxy-2,6-dimethylocta-2,6-dienal|(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienal 0 C10H16O2 InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,8,11H,3-4,7H2,1-2H3/b9-6+,10-5+ FRKZCCBKUZTFCA-TXFIJWAUSA-N 168.23280 168.11503 C\C(CC\C=C(/C)C=O)=C/CO Reaxys:2434221|MetaCyc:CPD-9976 chebi_ontology owl:Class CHEBI:25409 biolink:NamedThing monoterpenoid Any terpenoid derived from a monoterpene. The term includes compounds in which the C10 skeleton of the parent monoterpene has been rearranged or modified by the removal of one or more skeletal atoms (generally methyl groups). chebi589dcat7 monoterpenoids LIPID_MAPS_class:LMPR0102 chebi_ontology owl:Class CHEBI:82154 biolink:NamedThing Chlorfenethol chebi589dcat7 0 C14H12Cl2O InChI=1S/C14H12Cl2O/c1-14(17,10-2-6-12(15)7-3-10)11-4-8-13(16)9-5-11/h2-9,17H,1H3 URYAFVKLYSEINW-UHFFFAOYSA-N 267.15000 266.02652 CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 KEGG:C19023|CAS:80-06-8 chebi_ontology owl:Class CHEBI:51614 biolink:NamedThing diarylmethane Any compound containing two aryl groups connected by a single C atom. chebi589dcat7 diarylmethanes chebi_ontology owl:Class CHEBI:50631 biolink:NamedThing nitronaphthalene A nitroarene that is naphthalene substituted by at least one nitro group. chebi589dcat7 nitronaphthalenes chebi_ontology owl:Class CHEBI:25477 biolink:NamedThing naphthalenes Any benzenoid aromatic compound having a skeleton composed of two ortho-fused benzene rings. chebi589dcat7 chebi_ontology owl:Class CHEBI:148560 biolink:NamedThing N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-Acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide chebi589dcat7 2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-alpha-D-manno-hexopyranosyl-(1->3)-beta-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-[6-deoxy-alpha-L-galacto-hexopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-gluco-hexopyranose|WURCS=2.0/5,6,5/[a2122h-1x_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a1221m-1a_1-5]/1-2-3-4-2-5/a4-b1_a6-f1_b4-c1_c3-d1_d2-e1|GlcNAc(b1-2)Man(a1-3)Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc 0 C42H71N3O30 InChI=1S/C42H71N3O30/c1-10-22(53)29(60)31(62)40(66-10)65-9-18-34(27(58)19(37(64)67-18)43-11(2)50)72-39-21(45-13(4)52)28(59)33(17(8-49)71-39)73-41-32(63)35(25(56)16(7-48)69-41)74-42-36(30(61)24(55)15(6-47)70-42)75-38-20(44-12(3)51)26(57)23(54)14(5-46)68-38/h10,14-42,46-49,53-64H,5-9H2,1-4H3,(H,43,50)(H,44,51)(H,45,52)/t10-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31-,32-,33+,34+,35-,36-,37?,38-,39-,40+,41-,42+/m0/s1 XDRUYSWRCXMWNU-HGCXPHLSSA-N 1098.021 1097.41224 O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)O)[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6NC(=O)C)CO)CO)[C@@H]4O)CO GlyGen:G28987BJ|GlyTouCan:G28987BJ chebi_ontology owl:Class CHEBI:28963 biolink:NamedThing amino sugar Any sugar having one or more alcoholic hydroxy groups replaced by substituted or unsubstituted amino groups. chebi589dcat7 Aminosugars|aminosugar|amino sugars CHEBI:22481|CHEBI:2662|CHEBI:22530 PMID:18424273|KEGG:C05383|PMID:9056391 chebi_ontology owl:Class CHEBI:85530 biolink:NamedThing N(1),N(8)-bis(coumaroyl)spermidine A secondary amino compound that is spermidine in which each of the primary amino groups has been mono-acylated by formal condensation with trans-coumaric acid. chebi589dcat7 (2E)-3-(4-hydroxyphenyl)-N-{3-[(4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino}butyl)amino]propyl}prop-2-enamide 0 C25H31N3O4 InChI=1S/C25H31N3O4/c29-22-10-4-20(5-11-22)8-14-24(31)27-18-2-1-16-26-17-3-19-28-25(32)15-9-21-6-12-23(30)13-7-21/h4-15,26,29-30H,1-3,16-19H2,(H,27,31)(H,28,32)/b14-8+,15-9+ QYBCBMVQSCJMSA-VOMDNODZSA-N 437.53130 437.23146 Oc1ccc(\C=C\C(=O)NCCCCNCCCNC(=O)\C=C\c2ccc(O)cc2)cc1 PMID:19168716|Reaxys:7391649 chebi_ontology owl:Class CHEBI:26195 biolink:NamedThing polyphenol Members of the class of phenols that contain 2 or more benzene rings each of which is substituted by at least one hydroxy group. chebi589dcat7 polyphenols Wikipedia:Polyphenol chebi_ontology owl:Class CHEBI:159617 biolink:NamedThing Leu-Tyr-Phe chebi589dcat7 (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid 0 C24H31N3O5 InChI=1S/C24H31N3O5/c1-15(2)12-19(25)22(29)26-20(13-17-8-10-18(28)11-9-17)23(30)27-21(24(31)32)14-16-6-4-3-5-7-16/h3-11,15,19-21,28H,12-14,25H2,1-2H3,(H,26,29)(H,27,30)(H,31,32)/t19-,20-,21-/m0/s1 RDFIVFHPOSOXMW-ACRUOGEOSA-N 441.528 441.22637 O=C(N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(O)=O)[C@@H](N)CC(C)C chebi_ontology owl:Class CHEBI:134285 biolink:NamedThing diacylglycerol 28:2 A diglyceride in which the two acyl groups contain a total of 28 carbons and 2 double bonds. chebi589dcat7 DG(28:2)|diacylglycerol (28:2) 0 C31H56O5 89.070 508.41277 C(O*)C(O*)CO* chebi_ontology owl:Class CHEBI:94782 biolink:NamedThing 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(1-pyrrolidinyl)propoxy]quinazoline chebi589dcat7 0 C25H27FN4O3 InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3 XXJWYDDUDKYVKI-UHFFFAOYSA-N 450.506 450.20672 CC1=CC2=C(N1)C=CC(=C2F)OC3=NC=NC4=CC(=C(C=C43)OC)OCCCN5CCCC5 LINCS:LSM-5926 chebi_ontology owl:Class CHEBI:117713 biolink:NamedThing N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide chebi589dcat7 0 C36H48N4O5 InChI=1S/C36H48N4O5/c1-26-22-40(27(2)25-41)36(43)32-21-31(38-35(42)20-29-11-6-5-7-12-29)13-14-33(32)45-28(3)10-8-9-19-44-34(26)24-39(4)23-30-15-17-37-18-16-30/h5-7,11-18,21,26-28,34,41H,8-10,19-20,22-25H2,1-4H3,(H,38,42)/t26-,27-,28-,34+/m1/s1 NYAGJJIVOVZRJD-XTBAQLHPSA-N 616.791 616.36247 C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4 LINCS:LSM-29162 chebi_ontology owl:Class CHEBI:80791 biolink:NamedThing Anemonin chebi589dcat7 Pulsatilla camphor 0 C10H8O4 InChI=1S/C10H8O4/c11-7-1-3-9(13-7)5-6-10(9)4-2-8(12)14-10/h1-4H,5-6H2/t9-,10-/m1/s1 JLUQTCXCAFSSLD-NXEZZACHSA-N 192.16810 192.04226 O=C1O[C@@]2(CC[C@@]22OC(=O)C=C2)C=C1 CAS:508-44-1|KEGG:C16913 chebi_ontology owl:Class CHEBI:50523 biolink:NamedThing butenolide A gamma-lactone that consists of a 2-furanone skeleton and its substituted derivatives. chebi589dcat7 furan-2-one|butenolides|2-furanone 0 C4H4O2 84.074 84.02113 CHEBI:38121|CHEBI:22960 Wikipedia:Butenolide chebi_ontology owl:Class CHEBI:103381 biolink:NamedThing N-[(3S,9S,10R)-9-[[benzoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide chebi589dcat7 0 C36H45N3O6 InChI=1S/C36H45N3O6/c1-25-22-39(26(2)24-40)36(43)31-21-30(37-34(41)28-14-7-5-8-15-28)18-19-32(31)45-27(3)13-11-12-20-44-33(25)23-38(4)35(42)29-16-9-6-10-17-29/h5-10,14-19,21,25-27,33,40H,11-13,20,22-24H2,1-4H3,(H,37,41)/t25-,26-,27+,33-/m1/s1 ZQNJSJYLLBSSCW-JIXXDEQJSA-N 615.760 615.33084 C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4 LINCS:LSM-14725 chebi_ontology owl:Class CHEBI:156162 biolink:NamedThing 5-cis Carbaprostacyclin chebi589dcat7 (5Z)-5-[(3aS,4R,6aR)-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid 0 C21H34O3 InChI=1S/C21H34O3/c1-2-3-4-8-19(22)13-12-17-10-11-18-14-16(15-20(17)18)7-5-6-9-21(23)24/h7,12-13,17-20,22H,2-6,8-11,14-15H2,1H3,(H,23,24)/b13-12+,16-7-/t17-,18-,19+,20-/m1/s1 MNUUSJMBYLYXGD-WABHOSQQSA-N 334.500 334.25079 O[C@H](\C=C\[C@@H]1[C@@]2([C@](CC1)(C\C(\C2)=C\CCCC(O)=O)[H])[H])CCCCC chebi_ontology owl:Class CHEBI:103032 biolink:NamedThing 2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide chebi589dcat7 0 C28H29FN2O6S InChI=1S/C28H29FN2O6S/c1-17(18-5-3-2-4-6-18)30-27(33)15-21-14-24-23-13-20(9-12-25(23)37-28(24)26(16-32)36-21)31-38(34,35)22-10-7-19(29)8-11-22/h2-13,17,21,24,26,28,31-32H,14-16H2,1H3,(H,30,33)/t17-,21-,24+,26-,28-/m0/s1 SUQCIPRCFCPKOO-WINGKJCMSA-N 540.605 540.17304 C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F LINCS:LSM-14378 chebi_ontology owl:Class CHEBI:35358 biolink:NamedThing sulfonamide An amide of a sulfonic acid RS(=O)2NR'2. chebi589dcat7 sulfonamides 0 NO2SR3 78.07100 77.96497 [*]S(=O)(=O)N([*])[*] PMID:26811268|Wikipedia:Sulfonamide|PMID:2434548|PMID:11498380|PMID:26832216 chebi_ontology owl:Class CHEBI:89606 biolink:NamedThing 12(13)Ep-9-KODE chebi589dcat7 trans-12,13-Epoxy-11-oxo-trans-9-octadecenoate|(10E)-9-oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid|trans-12,13-Epoxy-11-oxo-trans-9-octadecenoic acid 0 C18H30O4 InChI=1S/C18H30O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-14,16-17H,2-12H2,1H3,(H,20,21)/b14-13+ RCMABBHQYMBYKV-BUHFOSPRSA-N 310.429 310.21441 C(CC1C(/C=C/C(CCCCCCCC(O)=O)=O)O1)CCC HMDB:HMDB0013623|PMID:21359215|PMID:7284410 chebi_ontology owl:Class CHEBI:59644 biolink:NamedThing oxo fatty acid Any fatty acid containing at least one aldehydic or ketonic group in addition to the carboxylic acid group. chebi589dcat7 oxo fatty acids PMID:8638935|PMID:6434570|PMID:8454196 chebi_ontology owl:Class CHEBI:117198 biolink:NamedThing 9-oxo-N-(1-phenylethyl)-3-bicyclo[3.3.1]nonanecarboxamide chebi589dcat7 0 C18H23NO2 InChI=1S/C18H23NO2/c1-12(13-6-3-2-4-7-13)19-18(21)16-10-14-8-5-9-15(11-16)17(14)20/h2-4,6-7,12,14-16H,5,8-11H2,1H3,(H,19,21) NDYPFWPCXATQQP-UHFFFAOYSA-N 285.381 285.17288 CC(C1=CC=CC=C1)NC(=O)C2CC3CCCC(C2)C3=O LINCS:LSM-28647 chebi_ontology owl:Class CHEBI:22712 biolink:NamedThing benzenes Any benzenoid aromatic compound consisting of the benzene skeleton and its substituted derivatives. chebi589dcat7 chebi_ontology owl:Class CHEBI:144041 biolink:NamedThing (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoate An (omega-1)-hydroxy-long-chain fatty acid anion that is the conjugate base of (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. chebi589dcat7 17-hydroxylinoleate|(9Z,12Z)-17-hydroxyoctadeca-9,12-dienoate|17-hydroxy-(9Z,12Z)-octadecadienoate -1 C18H31O3 InChI=1S/C18H32O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,7,9,17,19H,4-6,8,10-16H2,1H3,(H,20,21)/p-1/b3-2-,9-7- PLKBLKWFUGXKDQ-YXRHTCTQSA-M 295.444 295.22787 C(=C\C/C=C\CCCC(C)O)\CCCCCCCC(=O)[O-] chebi_ontology owl:Class CHEBI:144045 biolink:NamedThing (omega-1)-hydroxy-long-chain fatty acid anion Any long-chain fatty acid anion resulting from the deprotonatnion of an (omega-1)-hydroxy-long-chain fatty acid. chebi589dcat7 long-chain (omega-1)-hydroxy fatty acid anion|an (omega-1)-hydroxy-long-chain fatty acid|(omega-1)-hydroxy-long-chain fatty acid anions|long-chain (omega-1)-hydroxy fatty acid anions -1 C3H5O3R 89.070 89.02387 C(=O)([O-])*C(C)O chebi_ontology owl:Class CHEBI:175859 biolink:NamedThing Humulinone chebi589dcat7 3,4,5-trihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)-5-(4-methylpent-3-enoyl)cyclopent-2-en-1-one 0 C21H30O6 InChI=1S/C21H30O6/c1-12(2)7-8-16(23)21(27)19(25)17(15(22)11-14(5)6)18(24)20(21,26)10-9-13(3)4/h7,9,14,24,26-27H,8,10-11H2,1-6H3 KXBNQEYVZSCSNH-UHFFFAOYSA-N 378.465 378.20424 OC1(C(O)(C(=O)C(=C1O)C(=O)CC(C)C)C(=O)CC=C(C)C)CC=C(C)C Chemspider:57524134 chebi_ontology owl:Class CHEBI:65189 biolink:NamedThing 9-deoxy-9-acetamido-alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine An amino trisaccharide consisting of a 9-deoxy-9-acetamido-N-acetyl-alpha-neuraminyl residue attached to the galactose residue of N-acetyllactosamine via an alpha-(2->6)-linkage. chebi589dcat7 9-NAc-alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc|5,9-diacetamido-3,5,9-trideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose|9-NAc-alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc|9NAcNeu5Acalpha2-6Galbeta1-4GlcNAcbeta 0 C27H45N3O19 InChI=1S/C27H45N3O19/c1-8(32)28-5-12(36)17(37)23-15(29-9(2)33)11(35)4-27(49-23,26(43)44)45-7-14-18(38)20(40)21(41)25(47-14)48-22-13(6-31)46-24(42)16(19(22)39)30-10(3)34/h11-25,31,35-42H,4-7H2,1-3H3,(H,28,32)(H,29,33)(H,30,34)(H,43,44)/t11-,12+,13+,14+,15+,16+,17+,18-,19+,20-,21+,22+,23+,24+,25-,27+/m0/s1 JJBUKMZTIWZKGT-ICTHHDDWSA-N 715.65490 715.26473 [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CNC(C)=O PMID:19443021 chebi_ontology owl:Class CHEBI:59266 biolink:NamedThing amino trisaccharide An amino oligosaccharide that is a trisaccharide having one or more substituted or unsubstituted amino groups in place of hydroxy groups at unspecified positions. chebi589dcat7 amino trisaccharides chebi_ontology owl:Class CHEBI:2625 biolink:NamedThing amataine A polycyclic indole alkaloid that is obtained from the root bark of Voacanga africana. chebi589dcat7 Subssesiline|methyl ent-6beta,21;8beta,2';6'beta,21'-triepoxy-17'-methoxy-2,3-didehydro-(7alphaC4'',3'beta)-3',4''-dihydro-2'H-spiro[aspidospermidine-7,5''-pyrido[1',2',3':1,2,3]aspidospermidine]-3-carboxylate|Grandifoline|Amataine 0 C43H48N4O6 InChI=1S/C43H48N4O6/c1-49-29-9-5-7-27-31(29)47-23-40-21-24-20-38-13-18-51-30(38)10-15-45-16-12-42(27,35(38)45)43(24,47)53-37(40)46-17-11-41-26-6-3-4-8-28(26)44-32(41)25(33(48)50-2)22-39(34(41)46)14-19-52-36(39)40/h3-9,24,30,34-37,44H,10-23H2,1-2H3/t24-,30-,34-,35-,36+,37+,38+,39-,40+,41-,42+,43+/m0/s1 RZBFPDQKWUWUCK-SFUBKHQQSA-N 716.86458 716.35739 [H][C@]12C[C@]34CCO[C@@]3([H])CCN3CC[C@@]5(c6cccc(OC)c6N6C[C@@]7(C1)[C@@]([H])(O[C@]256)N1CC[C@@]25C(Nc6ccccc26)=C(C[C@@]2(CCO[C@@]72[H])[C@]15[H])C(=O)OC)[C@]43[H] KNApSAcK:C00001684|PMID:25052206|Reaxys:1070890|CAS:31148-60-4|KEGG:C08433 chebi_ontology owl:Class CHEBI:25248 biolink:NamedThing methyl ester Any carboxylic ester resulting from the formal condensation of a carboxy group with methanol. chebi589dcat7 carboxylic acid methyl esters|carboxylic acid methyl ester 0 C2H3O2R 59.044 59.01330 COC([*])=O chebi_ontology owl:Class CHEBI:48391 biolink:NamedThing cinacalcet hydrochloride A hydrochloride derived from equimolar amounts of cinacalcet and hydrogen chloride. chebi589dcat7 CNC-HCl|Mimpara|SENSIPAR(TM)|N-[(1R)-1-(1-naphthyl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine hydrochloride|Sensipar 0 C22H22F3N.HCl|C22H23ClF3N InChI=1S/C22H22F3N.ClH/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;1H/t16-;/m1./s1 QANQWUQOEJZMLL-PKLMIRHRSA-N 393.87267 393.14711 Cl.C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12 PMID:17652181|Patent:US2010298606|Patent:WO2010094674|Beilstein:10219584|CAS:364782-34-3|PMID:16200170|PMID:16680561|Reaxys:10219584|Patent:US2007060645|PMID:20555319|KEGG:D03505 chebi_ontology owl:Class CHEBI:36807 biolink:NamedThing hydrochloride A salt formally resulting from the reaction of hydrochloric acid with an organic base. chebi589dcat7 hydrochlorides|Hydrochlorid|hydrochloride salts chebi_ontology owl:Class CHEBI:141552 biolink:NamedThing forasartan A member of the class of pyridines that is pyridine which is substituted at positions 2 and 5 by o-(tetrazol-5-yl)phenyl and (3,5-dibutyl-1,2,4-triazol-1-yl)methyl groups, respectively. It is a nonpeptide antagonist of angiotensin II, type 1 (AT1) receptors, used for the treatment of hypertension. chebi589dcat7 forasartanum|forasartan|SC 52458|SC-52458|5-[(3,5-dibutyl-1H-1,2,4-triazol-1-yl)methyl]-2-[2-(1H-tetrazol-5-yl)phenyl]pyridine 0 C23H28N8 InChI=1S/C23H28N8/c1-3-5-11-21-25-22(12-6-4-2)31(28-21)16-17-13-14-20(24-15-17)18-9-7-8-10-19(18)23-26-29-30-27-23/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,26,27,29,30) YONOBYIBNBCDSJ-UHFFFAOYSA-N 416.523 416.24369 C=1C=CC=C(C1C2=NN=NN2)C=3C=CC(=CN3)CN4N=C(N=C4CCCC)CCCC PMID:9194514|KEGG:D04243|Reaxys:9361619|Wikipedia:Forasartan|CAS:145216-43-9|PMID:8981065|DrugBank:DB01342|PMID:7505365|HMDB:HMDB0015434|PMID:9156352 chebi_ontology owl:Class CHEBI:35689 biolink:NamedThing tetrazoles An azole in which the five-membered heterocyclic aromatic skeleton contains four N atoms and one C atom. chebi589dcat7 chebi_ontology owl:Class CHEBI:154700 biolink:NamedThing N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-Dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-5-hydroxy-4-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide chebi589dcat7 WURCS=2.0/5,6,5/[a2122h-1a_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5][a2112h-1a_1-5]/1-2-3-2-4-5/a4-b1_b3-c1_c3-d1_d2-e1_d3-f1|Fuc(a1-2)[Gal(a1-3)]Gal(b1-3)GlcNAc(b1-3)Gal(b1-4)a-Glc|6-deoxy-alpha-L-galacto-hexopyranosyl-(1->2)-[alpha-D-galacto-hexopyranosyl-(1->3)]-beta-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->3)-beta-D-galacto-hexopyranosyl-(1->4)-alpha-D-gluco-hexopyranose 0 C38H65NO30 InChI=1S/C38H65NO30/c1-8-16(46)21(51)25(55)35(59-8)69-32-31(68-36-26(56)22(52)17(47)10(3-40)62-36)20(50)13(6-43)64-38(32)66-29-15(39-9(2)45)34(61-11(4-41)18(29)48)67-30-19(49)12(5-42)63-37(27(30)57)65-28-14(7-44)60-33(58)24(54)23(28)53/h8,10-38,40-44,46-58H,3-7H2,1-2H3,(H,39,45)/t8-,10+,11+,12+,13+,14+,15+,16+,17-,18+,19-,20-,21+,22-,23+,24+,25-,26+,27+,28+,29+,30-,31-,32+,33-,34-,35-,36+,37-,38-/m0/s1 LHCCIWFEIPRWNL-HHKZYUHNSA-N 1015.915 1015.35914 O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O)[C@@H]4O[C@@H]([C@H](O)[C@H](O[C@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)[C@H]4O[C@@H]6O[C@H]([C@@H](O)[C@@H](O)[C@@H]6O)C)CO GlyGen:G86820JX|GlyTouCan:G86820JX chebi_ontology owl:Class CHEBI:50699 biolink:NamedThing oligosaccharide A compound in which monosaccharide units are joined by glycosidic linkages. The term is commonly used to refer to a defined structure as opposed to a polymer of unspecified length or a homologous mixture. When the linkages are of other types the compounds are regarded as oligosaccharide analogues. chebi589dcat7 oligosacarido|O-glycosylglycosides|Oligosaccharide|oligosaccharides|oligosacaridos|O-glycosylglycoside CHEBI:35319|CHEBI:25679|CHEBI:7758 KEGG:C00930 chebi_ontology owl:Class CHEBI:175780 biolink:NamedThing Hovenine A chebi589dcat7 3-methyl-2-(methylamino)-N-[(10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide 0 C27H42N4O4 InChI=1S/C27H42N4O4/c1-8-18(6)22(28-7)26(33)31-23-24(17(4)5)35-20-11-9-19(10-12-20)13-14-29-25(32)21(15-16(2)3)30-27(23)34/h9-14,16-18,21-24,28H,8,15H2,1-7H3,(H,29,32)(H,30,34)(H,31,33)/b14-13- ARFZEJYVBXGWDN-YPKPFQOOSA-N 486.657 486.32061 O1C(C(NC(=O)C(NC)C(CC)C)C(=O)NC(CC(C)C)C(=O)NC=CC2=CC=C1C=C2)C(C)C Chemspider:4476718|HMDB:HMDB0030200 chebi_ontology owl:Class CHEBI:78187 biolink:NamedThing (2E,9Z)-octadecadienoyl-CoA A polyunsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9Z)-octadecadienoic acid. chebi589dcat7 (2E,9Z)-octadecadienoyl-coenzyme A|3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E,9Z)-octadeca-2,9-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate} 0 C39H66N7O17P3S InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,18-19,26-28,32-34,38,49-50H,4-10,13-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b12-11-,19-18+/t28-,32-,33-,34+,38-/m1/s1 REOYMONHGHULEY-PPSVNWDXSA-N 1029.96400 1029.34488 CCCCCCCC\C=C/CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12 chebi_ontology owl:Class CHEBI:85348 biolink:NamedThing 11,12-saturated fatty acyl-CoA Any fatty acyl-CoA in which the 11-12 bond of the fatty acyl group is saturated. chebi589dcat7 0 C33H57N7O17P3SR 948.831 948.27445 CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCC[*] chebi_ontology owl:Class CHEBI:99389 biolink:NamedThing N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide chebi589dcat7 0 C23H33N5O5S InChI=1S/C23H33N5O5S/c1-16-11-28(12-18-9-24-15-25-10-18)17(2)14-33-21-7-6-19(26-34(5,30)31)8-20(21)23(29)27(3)13-22(16)32-4/h6-10,15-17,22,26H,11-14H2,1-5H3/t16-,17+,22-/m1/s1 VPVAZUBGKWFEKV-HYFFOGBASA-N 491.606 491.22024 C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3 LINCS:LSM-10768 chebi_ontology owl:Class CHEBI:115883 biolink:NamedThing N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide chebi589dcat7 0 C31H35N5O4S InChI=1S/C31H35N5O4S/c1-20-16-36(17-22-11-13-32-14-12-22)21(2)19-40-26-10-9-23(15-24(26)31(38)35(3)18-27(20)39-4)33-29(37)30-34-25-7-5-6-8-28(25)41-30/h5-15,20-21,27H,16-19H2,1-4H3,(H,33,37)/t20-,21+,27+/m0/s1 VDJCKUULTDNAAX-FYQCMVGJSA-N 573.708 573.24098 C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CC=NC=C5 LINCS:LSM-27340 chebi_ontology owl:Class CHEBI:131882 biolink:NamedThing SB-590885 A mixture of (E)- and (Z)-SB-590885. chebi589dcat7 SB590885|SB 590885 0 C27H27N5O2 453.537 453.21648 PMID:16260133|PMID:17145850|PMID:26081844|Reaxys:18849081|PMID:24821574|CAS:405554-55-4 chebi_ontology owl:Class CHEBI:60004 biolink:NamedThing mixture A mixture is a chemical substance composed of multiple molecules, at least two of which are of a different kind. chebi589dcat7 Mischung chebi_ontology owl:Class CHEBI:102351 biolink:NamedThing LSM-13703 chebi589dcat7 0 C27H33N3O5 InChI=1S/C27H33N3O5/c1-34-23-5-3-2-4-18(23)19-8-9-21-25-24(27(33)28-10-12-35-13-11-28)20(16-31)22(15-30(21)26(19)32)29(25)14-17-6-7-17/h2-5,8-9,17,20,22,24-25,31H,6-7,10-16H2,1H3/t20-,22-,24+,25+/m0/s1 ZZGFZYXZJHIJMZ-MMTHZHQFSA-N 479.569 479.24202 COC1=CC=CC=C1C2=CC=C3[C@@H]4[C@@H]([C@H]([C@@H](N4CC5CC5)CN3C2=O)CO)C(=O)N6CCOCC6 LINCS:LSM-13703 chebi_ontology owl:Class CHEBI:38193 biolink:NamedThing phenylpyridine chebi589dcat7 phenylpyridines chebi_ontology owl:Class CHEBI:164188 biolink:NamedThing Thr-Pro-Leu chebi589dcat7 (2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid 0 C15H27N3O5 InChI=1S/C15H27N3O5/c1-8(2)7-10(15(22)23)17-13(20)11-5-4-6-18(11)14(21)12(16)9(3)19/h8-12,19H,4-7,16H2,1-3H3,(H,17,20)(H,22,23)/t9-,10+,11+,12+/m1/s1 DEGCBBCMYWNJNA-RHYQMDGZSA-N 329.397 329.19507 O=C(N[C@@H](CC(C)C)C(O)=O)[C@H]1N(CCC1)C(=O)[C@@H](N)[C@H](O)C Chemspider:58808822 chebi_ontology owl:Class CHEBI:3477 biolink:NamedThing Ceceline chebi589dcat7 Ceceline 0 C19H16N2O2 InChI=1S/C19H16N2O2/c1-23-14-6-7-17-16(11-14)15-8-9-20-18(19(15)21-17)10-12-2-4-13(22)5-3-12/h2-9,11,21-22H,10H2,1H3 BHOQLEQHXKFSAO-UHFFFAOYSA-N 304.343 304.12118 COc1ccc2[nH]c3c(Cc4ccc(O)cc4)nccc3c2c1 KNApSAcK:C00001706|KEGG:C09130|CAS:76525-09-2 chebi_ontology owl:Class CHEBI:61379 biolink:NamedThing harmala alkaloid Any member of a class of naturally occurring alkaloids based on a 1-methyl-9H-beta-carboline skeleton. chebi589dcat7 harmala alkaloids chebi_ontology owl:Class CHEBI:28527 biolink:NamedThing rutin A rutinoside that is quercetin with the hydroxy group at position C-3 substituted with glucose and rhamnose sugar groups. chebi589dcat7 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside|3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one|Phytomelin|Quercetin-3-rutinoside|Quercetin 3-rutinoside|3-Rutinosyl quercetin|3-Rhamnoglucosylquercetin|Rutoside|Rutin 0 C27H30O16 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 IKGXIBQEEMLURG-NVPNHPEKSA-N 610.521 610.15338 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O CHEBI:8923|CHEBI:26585|CHEBI:45398 PDBeChem:RUT|PMID:14979715|Beilstein:75455|KEGG:D08499|KNApSAcK:C00005413|KEGG:D00190|CAS:153-18-4|PMID:30307940|DrugBank:DB01698|Drug_Central:3535|HMDB:HMDB0003249|Wikipedia:Rutin|PMID:33917795|PMID:15601236|PMID:31382673|KEGG:C05625|LINCS:LSM-2457|PMID:20701244|MetaCyc:RUTIN|Reaxys:75455 chebi_ontology owl:Class CHEBI:64621 biolink:NamedThing quercetin O-glucoside A quercetin O-glycoside that is an O-glucosylated derivative of quercetin. chebi589dcat7 quercetin O-glucosides chebi_ontology owl:Class CHEBI:49190 biolink:NamedThing 2-methylpentadecanal A 2-methyl-branched fatty aldehyde that is pentadecanal in which a hydrogen at position 2 has been replaced by a methyl group. chebi589dcat7 2-methylpentadecanal 0 C16H32O InChI=1S/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(2)15-17/h15-16H,3-14H2,1-2H3 AULXFJFWCQVVTN-UHFFFAOYSA-N 240.42468 240.24532 [H]C(=O)C(C)CCCCCCCCCCCCC chebi_ontology owl:Class CHEBI:133249 biolink:NamedThing saturated fatty aldehyde A fatty aldehyde in which there is no carbon-carbon unsaturation. chebi589dcat7 saturated fatty aldehydes|a saturated fatty aldehyde 0 CHOR 29.018 29.00274 *C([H])=O PMID:14564727|PMID:4531008|PMID:17805609 chebi_ontology owl:Class CHEBI:66126 biolink:NamedThing juglanin A A cyclic ketone isolated from the extract of the seed husks of walnuts Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. chebi589dcat7 16-hydroxy-4,17-dimethoxy-2-oxatricyclo[13.2.2.1(3,7)]icosa-1(17),3(20),4,6,15,18-hexaen-10-one 0 C21H24O5 InChI=1S/C21H24O5/c1-24-17-11-8-14-7-10-16(22)6-4-3-5-15-9-12-18(26-19(17)13-14)21(25-2)20(15)23/h8-9,11-13,23H,3-7,10H2,1-2H3 WQHLZXQHMPOZGL-UHFFFAOYSA-N 356.41230 356.16237 COc1ccc2CCC(=O)CCCCc3ccc(Oc1c2)c(OC)c3O PMID:18771874|PMID:18343385|PMID:21157684|Reaxys:18605218|PMID:18496782|Chemspider:24721802 chebi_ontology owl:Class CHEBI:33853 biolink:NamedThing phenols Organic aromatic compounds having one or more hydroxy groups attached to a benzene or other arene ring. chebi589dcat7 phenols|arenols|a phenol|Aryl alcohol 0 C6HOR5 89.072 89.00274 C1(=C(C(=C(C(=C1*)*)*)*)*)O CHEBI:2857|CHEBI:13664|CHEBI:25969|CHEBI:13825 MetaCyc:Phenols|KEGG:C15584|Wikipedia:Phenols chebi_ontology owl:Class CHEBI:101640 biolink:NamedThing (2S,3S,4S)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile chebi589dcat7 0 C19H22N2O InChI=1S/C19H22N2O/c20-12-17-19(18(13-22)21-17)16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h8-11,14,17-19,21-22H,1-5,13H2/t17-,18-,19+/m1/s1 ANDSQWRABKLSGR-QRVBRYPASA-N 294.391 294.17321 C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3C#N)CO LINCS:LSM-13003 chebi_ontology owl:Class CHEBI:38777 biolink:NamedThing azetidines chebi589dcat7 chebi_ontology owl:Class CHEBI:139724 biolink:NamedThing bhas#12-CoA CoA ester of bhas#12 chebi589dcat7 0 C33H56N7O22P3S InChI=1S/C33H56N7O22P3S/c1-16(58-32-20(43)11-19(42)17(2)59-32)9-18(41)10-23(45)66-8-7-35-22(44)5-6-36-30(48)27(47)33(3,4)13-57-65(54,55)62-64(52,53)56-12-21-26(61-63(49,50)51)25(46)31(60-21)40-15-39-24-28(34)37-14-38-29(24)40/h14-21,25-27,31-32,41-43,46-47H,5-13H2,1-4H3,(H,35,44)(H,36,48)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/t16-,17+,18-,19-,20-,21-,25-,26-,27+,31-,32-/m1/s1 XBAWSFFIUSWJMC-FHHZALDKSA-N 1027.820 1027.24120 C[C@H](C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O chebi_ontology owl:Class CHEBI:50860 biolink:NamedThing organic molecular entity Any molecular entity that contains carbon. chebi589dcat7 organic compounds|organic entity|organic molecular entities CHEBI:33244|CHEBI:25700 chebi_ontology owl:Class CHEBI:146838 biolink:NamedThing beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->2)-D-Galp An amino trisaccharide consisting of two 2-acetamido-2-deoxy-beta-D-glucopyranose residues and a D-galactopyranose residue joined in sequence by (1->4) and (1->2) glycosidic linkages. chebi589dcat7 N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide|WURCS=2.0/2,3,2/[a2112h-1x_1-5][a2122h-1b_1-5_2*NCC/3=O]/1-2-2/a2-b1_b4-c1|2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-D-galacto-hexopyranose|2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-D-galactopyranose|GlcNAc(b1-4)GlcNAc(b1-2)Gal 0 C22H38N2O16 InChI=1S/C22H38N2O16/c1-6(28)23-11-15(32)13(30)9(4-26)37-21(11)39-18-10(5-27)38-22(12(16(18)33)24-7(2)29)40-19-17(34)14(31)8(3-25)36-20(19)35/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14+,15-,16-,17+,18-,19-,20?,21+,22+/m1/s1 UYGRYXWJTJIXNK-FOBDTGOYSA-N 586.544 586.22213 O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@@H]2[C@@H](O)[C@@H](O)[C@H](OC2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO KEGG:G09048|GlyTouCan:G05581UW|GlyGen:G05581UW chebi_ontology owl:Class CHEBI:131863 biolink:NamedThing docosanoid Any oxygenated derivative of C22 polyunsaturated fatty acids, such as docosapentaenoic acid (DPA) and docosahexaenoic acid (DHA). chebi589dcat7 docosanoids chebi_ontology owl:Class CHEBI:15904 biolink:NamedThing long-chain fatty acid A fatty acid with a chain length ranging from C13 to C22. chebi589dcat7 Higher fatty acid|LCFA|Long-chain fatty acid|LCFAs|long-chain fatty acids 0 CHO2R 45.017 44.99765 OC([*])=O CHEBI:13655|CHEBI:6528|CHEBI:14529|CHEBI:25075 KEGG:C00638 chebi_ontology owl:Class CHEBI:80488 biolink:NamedThing 5-Deoxyleucopelargonidin chebi589dcat7 0 C15H14O5 InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,13-19H/t13-,14-,15+/m0/s1 NTLUSUFJOUMRLA-SOUVJXGZSA-N 274.26870 274.08412 O[C@H]1[C@@H](O)c2ccc(O)cc2O[C@@H]1c1ccc(O)cc1 KNApSAcK:C00020071|KEGG:C16415 chebi_ontology owl:Class CHEBI:60835 biolink:NamedThing leucoanthocyanidin A hydroxyflavan with hydroxy groups at positions 3 and 4. Further oxygenation may be present at other ring positions. They are considered as derivatives of anthocyanidin and hence are termed leucoanthocyanidin. chebi589dcat7 flavan-3,4-diols|3,4-dihydroxyflavans|flavan-3,4-diol|leucoanthocyanidins|3,4-dihydroxyflavan 0 C15H5O3R9 233.19840 233.02387 OC1C(O)c2c([*])c([*])c([*])c([*])c2OC1c1c([*])c([*])c([*])c([*])c1[*] Wikipedia:Leucoanthocyanidin chebi_ontology owl:Class CHEBI:147597 biolink:NamedThing CID 91851030 chebi589dcat7 WURCS=2.0/6,16,15/[a2122h-1x_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][a1221m-1a_1-5]/1-2-3-4-2-5-2-2-5-2-4-2-5-2-5-6/a4-b1_a6-p1_b4-c1_c3-d1_c4-j1_c6-k1_d2-e1_d4-h1_e4-f1_f3-g1_h4-i1_k2-l1_k6-n1_l4-m1_n4-o1|2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->3)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-[beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)]-alpha-D-manno-hexopyranosyl-(1->3)-[beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-[beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->6)]-alpha-D-manno-hexopyranosyl-(1->6)][2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)]-beta-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-[6-deoxy-alpha-L-galacto-hexopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-gluco-hexopyranose|GlcNAc(b1-3)Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-4)]Man(a1-3)[Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)][GlcNAc(b1-4)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc 0 C112H186N8O80 InChI=1S/C112H186N8O80/c1-25-57(141)73(157)78(162)105(173-25)171-23-47-91(67(151)49(97(169)174-47)113-26(2)133)190-102-54(118-31(7)138)70(154)89(43(19-130)183-102)195-110-84(168)94(198-112-96(82(166)90(45(21-132)186-112)189-101-53(117-30(6)137)69(153)86(41(17-128)182-101)192-107-80(164)75(159)61(145)37(13-124)178-107)200-104-56(120-33(9)140)72(156)88(44(20-131)185-104)194-109-83(167)93(64(148)39(15-126)180-109)197-100-51(115-28(4)135)66(150)59(143)35(11-122)176-100)92(196-99-50(114-27(3)134)65(149)58(142)34(10-121)175-99)48(188-110)24-172-111-95(199-103-55(119-32(8)139)71(155)87(42(18-129)184-103)193-108-81(165)76(160)62(146)38(14-125)179-108)77(161)63(147)46(187-111)22-170-98-52(116-29(5)136)68(152)85(40(16-127)181-98)191-106-79(163)74(158)60(144)36(12-123)177-106/h25,34-112,121-132,141-169H,10-24H2,1-9H3,(H,113,133)(H,114,134)(H,115,135)(H,116,136)(H,117,137)(H,118,138)(H,119,139)(H,120,140)/t25-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60-,61-,62-,63+,64-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74-,75-,76-,77-,78-,79+,80+,81+,82-,83+,84-,85+,86+,87+,88+,89+,90+,91+,92+,93-,94+,95-,96-,97?,98+,99-,100-,101-,102-,103-,104-,105+,106-,107-,108-,109-,110-,111-,112+/m0/s1 ZDXBIRASVDAETE-YERXWSFMSA-N 2924.696 2923.07322 O([C@H]1[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)[C@H](O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]4CO[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)O)[C@H]1O)CO[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@H](O)[C@H](O)[C@H]8O)CO)[C@H](O)[C@H]7NC(=O)C)CO)CO[C@@H]9O[C@@H]([C@@H](O[C@@H]%10O[C@@H]([C@H](O)[C@H](O)[C@H]%10O)CO)[C@H](O)[C@H]9NC(=O)C)CO)[C@H]%11O[C@@H]([C@@H](O[C@@H]%12O[C@@H]([C@@H](O[C@@H]%13O[C@@H]([C@H](O)[C@H](O)[C@H]%13O)CO)[C@H](O)[C@H]%12NC(=O)C)CO)[C@H](O)[C@@H]%11O[C@@H]%14O[C@@H]([C@@H](O[C@@H]%15O[C@@H]([C@H](O)[C@H](O[C@@H]%16O[C@@H]([C@@H](O)[C@H](O)[C@H]%16NC(=O)C)CO)[C@H]%15O)CO)[C@H](O)[C@H]%14NC(=O)C)CO)CO GlyTouCan:G11540FP|GlyGen:G11540FP chebi_ontology owl:Class CHEBI:18154 biolink:NamedThing polysaccharide A biomacromolecule consisting of large numbers of monosaccharide residues linked glycosidically. This term is commonly used only for those containing more than ten monosaccharide residues. chebi589dcat7 glycans|polisacaridos|Glykan|Glycan|Glykane|Polysaccharide|polisacarido|polysaccharides|Glycane CHEBI:14864|CHEBI:8322|CHEBI:26205 KEGG:C00420 chebi_ontology owl:Class CHEBI:69929 biolink:NamedThing Xanthoxyletin chebi589dcat7 5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one|7-Hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-6-acrylic Acid delta-Lactone|Xanthoxyloin|Xanthoxylin N 0 C15H14O4 InChI=1S/C15H14O4/c1-15(2)7-6-10-12(19-15)8-11-9(14(10)17-3)4-5-13(16)18-11/h4-8H,1-3H3 JSJIIHRNDMLJGK-UHFFFAOYSA-N 258.26930 258.08921 COc1c2C=CC(C)(C)Oc2cc2oc(=O)ccc12 CAS:84-99-1|PMID:21302964|HMDB:HMDB0033931 chebi_ontology owl:Class CHEBI:23403 biolink:NamedThing coumarins chebi589dcat7 chebi_ontology owl:Class CHEBI:65459 biolink:NamedThing australifungin A carbobicyclic compound that is 4a,5,6,7,8,8a-hexahydronaphthalen-1(4H)-one substituted by hydroxy groups at positions 2, 5 and 8, a (2Z)-3-hydroxyprop-2-enoyl group at position 4, methyl groups at positions 4 and 7 and a 2R-octan-2-yl group at position 3 (the 4S,4aR,5S,7R,8R,8aS stereoisomer). It is isolated from the fermentation extracts of Sporormiella australis and exhibits antifungal activity by interfering with the fungal lipid metabolism. chebi589dcat7 (4S,4aR,5S,7R,8R,8aS)-2,5,8-trihydroxy-4-[(2Z)-3-hydroxyprop-2-enoyl]-4,7-dimethyl-3-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydronaphthalen-1(4H)-one 0 C23H36O6 InChI=1S/C23H36O6/c1-5-6-7-8-9-13(2)18-22(29)21(28)17-19(15(25)12-14(3)20(17)27)23(18,4)16(26)10-11-24/h10-11,13-15,17,19-20,24-25,27,29H,5-9,12H2,1-4H3/b11-10-/t13-,14-,15+,17+,19-,20-,23-/m1/s1 QURROFPXYUFYAZ-GFHGMWMXSA-N 408.52830 408.25119 [H][C@@]12[C@H](O)[C@H](C)C[C@H](O)[C@@]1([H])[C@](C)(C(=O)\C=C/O)C([C@H](C)CCCCCC)=C(O)C2=O PMID:9516416|Reaxys:7226637|PMID:18952903|PMID:7797434|PMID:10563338|PMID:22226824|PMID:12684378 chebi_ontology owl:Class CHEBI:36785 biolink:NamedThing carbobicyclic compound A bicyclic compound in which all the ring atoms are carbon. chebi589dcat7 carbobicyclic compounds chebi_ontology owl:Class CHEBI:50173 biolink:NamedThing all-trans-acitretin chebi589dcat7 acitretin|Soriatane|(all-E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid|Neotigason|Acitretinum|Acitretine|Acitretina|Etretin|all-trans-3,7-Dimethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-2,4,6,8-nonatetraenoic acid|(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid 0 C21H26O3 InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+ IHUNBGSDBOWDMA-AQFIFDHZSA-N 326.42934 326.18819 COc1cc(C)c(\C=C\C(C)=C\C=C\C(C)=C\C(O)=O)c(C)c1C Drug_Central:78|Patent:US4105681|Patent:DE2414619|Wikipedia:Acitretin|KEGG:D02754|Beilstein:2458933|CAS:55079-83-9|DrugBank:DB00459 chebi_ontology owl:Class CHEBI:79020 biolink:NamedThing alpha,beta-unsaturated monocarboxylic acid A monocarboxylic acid in which the carbon of the carboxy group is directly attached to a C=C or C#C bond. chebi589dcat7 2,3-unsaturated monocarboxylic acid|2,3-unsaturated monocarboxylic acids|alpha,beta-unsaturated monocarboxylic acids chebi_ontology owl:Class CHEBI:153538 biolink:NamedThing alpha-D-Manp6P-(1->3)-alpha-D-Manp A disaccharide phosphate consisting of a 6-O-phosphono-alpha-D-mannopyranose residue and an alpha-D-mannopyranose residue joined in sequence by a (1->3) glycosidic bond. chebi589dcat7 [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(2S,3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl dihydrogen phosphate|WURCS=2.0/2,2,1/[a1122h-1a_1-5][a1122h-1a_1-5_6*OPO/3O/3=O]/1-2/a3-b1|Man6P(a1-3)a-Man|6-O-phosphono-alpha-D-manno-hexopyranosyl-(1->3)-alpha-D-manno-hexopyranose|3-O-(6-O-phosphono-alpha-D-mannopyranosyl)-alpha-D-mannopyranose 0 C12H23O14P InChI=1S/C12H23O14P/c13-1-3-6(15)10(9(18)11(19)24-3)26-12-8(17)7(16)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12-/m1/s1 CFWSLGHHXNWYGD-LBGGPIGOSA-N 422.276 422.08254 O(P(O)(=O)O)C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O[C@H](O)[C@H]2O)CO)[C@@H](O)[C@@H](O)[C@@H]1O GlyGen:G73658SZ|GlyTouCan:G73658SZ chebi_ontology owl:Class CHEBI:63362 biolink:NamedThing glycosylmannose derivative A disaccharide derivative that is formally obtained from a glycosylmannose. chebi589dcat7 glycosylmannose derivatives chebi_ontology owl:Class CHEBI:98026 biolink:NamedThing LSM-9405 chebi589dcat7 0 C29H36N4O5 InChI=1S/C29H36N4O5/c1-18-14-33(19(2)16-34)28(35)25-13-9-8-12-24(25)23-11-7-6-10-22(23)17-37-26(18)15-32(5)29(36)30-27-20(3)31-38-21(27)4/h6-13,18-19,26,34H,14-17H2,1-5H3,(H,30,36)/t18-,19-,26+/m1/s1 SNXQORXMPHKSCQ-UDCNLSRBSA-N 520.621 520.26857 C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@H](C)CO LINCS:LSM-9405 chebi_ontology owl:Class CHEBI:33836 biolink:NamedThing benzenoid aromatic compound chebi589dcat7 benzenoid aromatic compounds|benzenoid compound chebi_ontology owl:Class CHEBI:135891 biolink:NamedThing etiroxate chebi589dcat7 0 C18H17I4NO4 InChI=1S/C18H17I4NO4/c1-3-26-17(25)18(2,23)8-9-4-13(21)16(14(22)5-9)27-10-6-11(19)15(24)12(20)7-10/h4-7,24H,3,8,23H2,1-2H3 LWZCMKGGFONJPB-UHFFFAOYSA-N 818.950 818.73364 O(C1=C(I)C=C(C=C1I)CC(C(OCC)=O)(N)C)C2=CC(I)=C(C(=C2)I)O Drug_Central:3210|CAS:17365-01-4 chebi_ontology owl:Class CHEBI:171422 biolink:NamedThing PE-NMe(20:4(5Z,8Z,11Z,14Z)/20:1(11Z)) chebi589dcat7 [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] (Z)-icos-11-enoate 0 C46H82NO8P InChI=1S/C46H82NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47-3)55-46(49)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12,14,18-21,24,26,30,32,44,47H,4-11,13,15-17,22-23,25,27-29,31,33-43H2,1-3H3,(H,50,51)/b14-12-,20-18-,21-19-,26-24-,32-30- GPTIGEOUMDORML-GMLFCECDSA-N 808.135 807.57781 P(OCC(OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OCCNC)(O)=O HMDB:HMDB0113435|Chemspider:74850306 chebi_ontology owl:Class CHEBI:16038 biolink:NamedThing phosphatidylethanolamine A class of glycerophospholipids in which a phosphatidyl group is esterified to the hydroxy group of ethanolamine. chebi589dcat7 O-(1-beta-Acyl-2-acyl-sn-glycero-3-phospho)ethanolamine|Cephalin|(3-Phosphatidyl)-ethanolamine|PtdEtn|PE|(3-Phosphatidyl)ethanolamine|1-Acyl-2-acyl-sn-glycero-3-phosphoethanolamine|phosphatidyl(amino)ethanols|Phosphatidylethanolamine|1,2-diacyl-sn-glycero-3-phosphoethanolamine|phosphatidylethanolamines 0 C7H12NO8PR2 269.146 269.03005 O(P(=O)(OCCN)O)CC(OC(*)=O)COC(*)=O CHEBI:8129|CHEBI:26030|CHEBI:7661|CHEBI:26031|CHEBI:12701|CHEBI:14803 PMID:16620109|PMID:7980848|LIPID_MAPS_instance:LMGP02010000|DrugBank:DB04327|PMID:18398168|PMID:23369752|PMID:11829744|PMID:18034796|Wikipedia:Phosphatidylethanolamine|PMID:18462396|PMID:10540156|PMID:16303767|PMID:23543734|PMID:18259190|PMID:19393163|PMID:23354482|HMDB:HMDB0060501|PMID:16037249|PMID:12139474|PMID:11042504|PMID:18570887|KEGG:C00350|PMID:11159918|PMID:15653902|PMID:3196084|PMID:18957134 chebi_ontology owl:Class CHEBI:20502 biolink:NamedThing 5,10-methylenetetrahydrofolic acid chebi589dcat7 N-{4-[3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzoyl}-L-glutamic acid 0 C20H23N7O6 InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12?,13-/m0/s1 QYNUQALWYRSVHF-ABLWVSNPSA-N 457.44020 457.17098 Nc1nc2NCC3CN(CN3c2c(=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Beilstein:72305 chebi_ontology owl:Class CHEBI:22702 biolink:NamedThing benzamides chebi589dcat7 chebi_ontology owl:Class CHEBI:138298 biolink:NamedThing 2-hydroxyicosanoyl-CoA(4-) A fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyicosanoyl-CoA; major species at pH 7.3. chebi589dcat7 2-hydroxyarachidoyl-CoA(4-)|2-hydroxyeicosanoyl-CoA -4 C41H70N7O18P3S InChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(49)40(54)70-24-23-43-31(50)21-22-44-38(53)35(52)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-34(65-67(55,56)57)33(51)39(64-30)48-28-47-32-36(42)45-27-46-37(32)48/h27-30,33-35,39,49,51-52H,4-26H2,1-3H3,(H,43,50)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/t29?,30-,33-,34-,35+,39-/m1/s1 OABXIFAEJYWYDG-MNCIRMMRSA-J 1074.020 1073.37328 [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCCCCCCCCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O PMID:12031666 chebi_ontology owl:Class CHEBI:157766 biolink:NamedThing 2-hydroxy-fatty acyl-CoA(4-) A fatty acyl-CoA that is hydroxylated at position 2 of the acyl chain, major species at pH 7.3. chebi589dcat7 a 2-hydroxy-fatty acyl-CoA|alpha-hydroxy-fatty acyl-CoA(4-) -4 C23H33N7O18P3SR 820.533 820.08156 [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C(*)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O chebi_ontology owl:Class CHEBI:105424 biolink:NamedThing 2-[5-(3,4-dimethylphenyl)-4-oxo-3-thieno[2,3-d]pyrimidinyl]acetonitrile chebi589dcat7 0 C16H13N3OS InChI=1S/C16H13N3OS/c1-10-3-4-12(7-11(10)2)13-8-21-15-14(13)16(20)19(6-5-17)9-18-15/h3-4,7-9H,6H2,1-2H3 OFUZKQAUTNCHRE-UHFFFAOYSA-N 295.361 295.07793 CC1=C(C=C(C=C1)C2=CSC3=C2C(=O)N(C=N3)CC#N)C LINCS:LSM-16787 chebi_ontology owl:Class CHEBI:38106 biolink:NamedThing organosulfur heterocyclic compound chebi589dcat7 organosulfur heterocyclic compounds|heterocyclic organosulfur compounds chebi_ontology owl:Class CHEBI:77179 biolink:NamedThing 4-O-methylrhodomycin D An anthracycline that is aklavinone having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue and a methyl group attached as positions 4 and 7 respectively. chebi589dcat7 7-O-daunosaminyl-4-O-methyl-epsilon-rhodomycinone|4-O-methylrhodomycinone D|methyl (1R,2R,4S)-4-[(3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy]-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate 0 C29H33NO11 InChI=1S/C29H33NO11/c1-5-29(37)10-15(41-16-9-13(30)23(31)11(2)40-16)18-19(22(29)28(36)39-4)27(35)20-21(26(18)34)25(33)17-12(24(20)32)7-6-8-14(17)38-3/h6-8,11,13,15-16,22-23,31,34-35,37H,5,9-10,30H2,1-4H3/t11-,13-,15-,16-,22-,23+,29+/m0/s1 KPBSBYSJFXROOJ-FUXNZPHBSA-N 571.57240 571.20536 CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC MetaCyc:CPD-15783|Reaxys:6949593 chebi_ontology owl:Class CHEBI:63367 biolink:NamedThing monosaccharide derivative A carbohydrate derivative that is formally obtained from a monosaccharide. chebi589dcat7 monosaccharide derivatives chebi_ontology owl:Class CHEBI:64438 biolink:NamedThing 3-diazoniobenzoate The aromatic diazonium ion that is diazotised 3-aminobenzoic acid. chebi589dcat7 meta-azobenzoate|1-benzenediazonium-3-carboxylate|m-carboxybenzenediazonium, inner salt|3-carboxybenzenediazonium, inner salt|3-diazoniobenzoate|m-azobenzoate|m-diazoniobenzoate|m-benzenediazonium carboxylate|phenyldiazonium-3-carboxylate 0 C7H4N2O2 InChI=1S/C7H4N2O2/c8-9-6-3-1-2-5(4-6)7(10)11/h1-4H JGDVEGYTXVVWGW-UHFFFAOYSA-N 148.11890 148.02728 [O-]C(=O)c1cccc(c1)[N+]#N PMID:13912955|Reaxys:3666719 chebi_ontology owl:Class CHEBI:53507 biolink:NamedThing aromatic diazonium ion A diazonium ion where one of the diazonium nitrogen atoms is connected to an aromatic group. chebi589dcat7 aryldiazonium ions|aryldiazonium ion|aromatic diazonium ions chebi_ontology owl:Class CHEBI:129635 biolink:NamedThing (6S,7R,8R)-7-(4-bromophenyl)-4-ethyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one chebi589dcat7 0 C15H19BrN2O2 InChI=1S/C15H19BrN2O2/c1-2-17-7-12-15(10-3-5-11(16)6-4-10)13(9-19)18(12)14(20)8-17/h3-6,12-13,15,19H,2,7-9H2,1H3/t12-,13+,15-/m1/s1 YPNLXOUGQFNUKR-VNHYZAJKSA-N 339.228 338.06299 CCN1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br LINCS:LSM-41186 chebi_ontology owl:Class CHEBI:156387 biolink:NamedThing aspyrone A member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one in which the hydrogens at positions 3, 5S and 6R are replaced by (2S,3S)-3-methyloxiran-2-yl, hydroxy and methyl groups, respectively. It is a fungal metabolite isolated from Aspergillus melleus and exhibits nematicidal, antibacterial and antifungal properties. chebi589dcat7 (5S,6R)-5-hydroxy-6-methyl-3-[(2S,3S)-3-methyloxiran-2-yl]-5,6-dihydro-2H-pyran-2-one 0 C9H12O4 InChI=1S/C9H12O4/c1-4-7(10)3-6(9(11)13-4)8-5(2)12-8/h3-5,7-8,10H,1-2H3/t4-,5+,7+,8-/m1/s1 RCAULRNMJFUWRP-HETMPLHPSA-N 184.191 184.07356 [H][C@@]1(C)O[C@@]1([H])C1=C[C@H](O)[C@@H](C)OC1=O PMID:8534985|CAS:17398-00-4|PMID:18661951|PMID:19589392|PMID:31284571|PMID:28958507 chebi_ontology owl:Class CHEBI:75885 biolink:NamedThing 2-pyranones A pyranone based on the structure of 2H-pyran-2-one and its substituted derivatives. chebi589dcat7 2H-pyran-2-ones|2-oxo-2H-pyrans|pyran-2-ones|alpha-pyrones|2-pyrones chebi_ontology owl:Class CHEBI:136612 biolink:NamedThing Theasinensin F chebi589dcat7 (4,4',5,5',6-Pentahydroxy-2,2'-biphenyldiyl)bis[(2R,3R)-5,7-dihydroxy-3,4-dihydro-2H-chromene-2,3-diyl] bis(3,4,5-trihydroxybenzoate) 0 C44H34O21 InChI=1S/C44H34O21/c45-16-5-23(47)20-12-34(64-43(60)14-1-27(51)37(56)28(52)2-14)41(62-32(20)7-16)19-10-26(50)25(49)9-18(19)36-22(11-31(55)39(58)40(36)59)42-35(13-21-24(48)6-17(46)8-33(21)63-42)65-44(61)15-3-29(53)38(57)30(54)4-15/h1-11,34-35,41-42,45-59H,12-13H2/t34-,35-,41-,42-/m1/s1 JLFHSPGTENNODT-WLDZFSAMSA-N 898.730 898.15926 O1[C@@]([C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)CC=3C1=CC(O)=CC3O)(C=4C(C=5C([C@H]6OC=7C(C[C@H]6OC(=O)C8=CC(O)=C(O)C(O)=C8)=C(O)C=C(O)C7)=CC(O)=C(O)C5)=C(O)C(O)=C(O)C4)[H] Chemspider:410677|HMDB:HMDB0038830 chebi_ontology owl:Class CHEBI:23053 biolink:NamedThing catechin Members of the class of hydroxyflavan that have a flavan-3-ol skeleton and its substituted derivatives. chebi589dcat7 catechins|(+/-)-Catechin|catechin 0 C15H14O6 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 PFTAWBLQPZVEMU-UHFFFAOYSA-N 290.269 290.07904 C1(C=2C=C(C(O)=CC2)O)OC=3C(=C(C=C(C3)O)O)CC1O LINCS:LSM-1682|KEGG:C17590 chebi_ontology owl:Class CHEBI:118807 biolink:NamedThing 2-(dimethylamino)-N-[(2S,3S,6R)-6-[2-[[(4-fluoroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]acetamide chebi589dcat7 0 C19H29FN4O4 InChI=1S/C19H29FN4O4/c1-24(2)11-18(26)23-16-8-7-15(28-17(16)12-25)9-10-21-19(27)22-14-5-3-13(20)4-6-14/h3-6,15-17,25H,7-12H2,1-2H3,(H,23,26)(H2,21,22,27)/t15-,16+,17-/m1/s1 HVYAXUQBEQKNPC-IXDOHACOSA-N 396.457 396.21728 CN(C)CC(=O)N[C@H]1CC[C@@H](O[C@@H]1CO)CCNC(=O)NC2=CC=C(C=C2)F LINCS:LSM-30256 chebi_ontology owl:Class CHEBI:22475 biolink:NamedThing amino acid amide An amide of an amino acid formed formally by conversion of the carboxy group to a carboxamido group. chebi589dcat7 chebi_ontology owl:Class CHEBI:167003 biolink:NamedThing komodoquinone A An anthracycline that is komodoquinone B in which the hydroxy group at position 1 is replaced by a 3,6-dideoxy-3-(dimethylamino)-alpha-L-galactopyranoside group. First isolated from the marine bacterium Streptomyces sp. KS3, it induces neuronal cell differentiation in the neuroblastoma cell line. chebi589dcat7 (8S,10S)-6,8,10,11-tetrahydroxy-8-methyl-5,12-dioxo-5,7,8,9,10,12-hexahydrotetracen-1-yl 3,6-dideoxy-3-(dimethylamino)-alpha-L-galactopyranoside|(+)-komodoquinone A 0 C27H31NO10 InChI=1S/C27H31NO10/c1-10-20(30)19(28(3)4)25(35)26(37-10)38-14-7-5-6-11-16(14)24(34)18-17(21(11)31)22(32)12-8-27(2,36)9-13(29)15(12)23(18)33/h5-7,10,13,19-20,25-26,29-30,32-33,35-36H,8-9H2,1-4H3/t10-,13-,19+,20+,25-,26-,27-/m0/s1 QHKOGJYMAOSTLN-UEAQBVAUSA-N 529.542 529.19480 C[C@@H]1O[C@@H](OC2=CC=CC3=C2C(=O)C2=C(O)C4=C(C[C@](C)(O)C[C@@H]4O)C(O)=C2C3=O)[C@@H](O)[C@@H]([C@@H]1O)N(C)C PMID:30995392|Patent:JP2005080616|KNApSAcK:C00031956|PMID:14575440|CAS:630094-57-4|PMID:14646317 chebi_ontology owl:Class CHEBI:51286 biolink:NamedThing tetracenequinones chebi589dcat7 chebi_ontology owl:Class CHEBI:67467 biolink:NamedThing 14,15-dihydroajugapitin A diterpenoid isolated from the aerial parts of Ajuga bracteosa. chebi589dcat7 (1R,2S,3R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S,3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-3-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylbutanoate 0 C29H44O10 InChI=1S/C29H44O10/c1-7-15(2)25(33)39-24-20(32)12-21-27(6,22-11-19-8-9-34-26(19)38-22)16(3)10-23(37-18(5)31)28(21,13-35-17(4)30)29(24)14-36-29/h15-16,19-24,26,32H,7-14H2,1-6H3/t15?,16-,19-,20-,21-,22+,23+,24+,26+,27+,28+,29-/m1/s1 XMVULWKEVGKECE-DBNYLVSFSA-N 552.65370 552.29345 CCC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1 PMID:21539300|Reaxys:6759279 chebi_ontology owl:Class CHEBI:59770 biolink:NamedThing cyclic acetal An acetal in the molecule of which the acetal carbon and one or both oxygen atoms thereon are members of a ring. chebi589dcat7 cyclic acetals chebi_ontology owl:Class CHEBI:52425 biolink:NamedThing EC 3.2.1.18 (exo-alpha-sialidase) inhibitor An antiviral drug targeted at influenza viruses. Its mode of action consists of blocking the function of the viral neuraminidase protein (EC 3.2.1.18), thus preventing the virus from budding from the host cell. chebi589dcat7 acetylneuraminyl hydrolase inhibitors|exo-alpha-sialidase (EC 3.2.1.18) inhibitor|EC 3.2.1.18 (exo-alpha-sialidase) inhibitors|EC 3.2.1.18 inhibitors|sialidase inhibitor|N-acylneuraminate glycohydrolase inhibitor|neuraminidase inhibitors|N-acylneuraminate glycohydrolase inhibitors|alpha-neuraminidase inhibitors|exo-alpha-sialidase inhibitor|alpha-neuraminidase inhibitor|exo-alpha-sialidase (EC 3.2.1.18) inhibitors|acetylneuraminyl hydrolase inhibitor|EC 3.2.1.18 inhibitor|neuraminidase inhibitor|sialidase inhibitors|acetylneuraminidase inhibitors|exo-alpha-sialidase inhibitors|acetylneuraminidase inhibitor chebi_ontology owl:Class CHEBI:52424 biolink:NamedThing EC 3.2.1.* (glycosidase) inhibitor An EC 3.2.* (glycosylase) inhibitor that interferes with the action of any glycosidase (i.e. enzymes hydrolysing O- and S-glycosyl compounds, EC 3.2.1.*). chebi589dcat7 glycoside hydrolase inhibitors|EC 3.2.1.* inhibitor|EC 3.2.1.* inhibitors|glycosidase (EC 3.2.1.*) inhibitor|EC 3.2.1.* (glycosidase) inhibitors|glycosidase inhibitors|glycosidase inhibitor|glycosidase (EC 3.2.1.*) inhibitors CHEBI:76776 chebi_ontology owl:Class CHEBI:132389 biolink:NamedThing hyponine E A sesquiterpene alkaloid that is isolated from Tripterygium hypoglaucum. chebi589dcat7 hyponin E|7-(nicotinoyloxy)-O(5)-furanoyl-O(5)-deacetyl-7-deoxo-evonine 0 C45H48N2O19 InChI=1S/C45H48N2O19/c1-21-22(2)38(52)65-35-33(60-24(4)49)37(62-26(6)51)44(20-58-23(3)48)36(61-25(5)50)32(63-39(53)27-12-9-15-46-18-27)30-34(64-41(55)29-14-11-17-57-29)45(44,43(35,8)56)66-42(30,7)19-59-40(54)28-13-10-16-47-31(21)28/h9-18,21-22,30,32-37,56H,19-20H2,1-8H3/t21?,22?,30-,32-,33+,34-,35+,36-,37+,42+,43+,44-,45+/m1/s1 PMRSIAJYXABCTQ-IWYQQVOHSA-N 920.866 920.28513 C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(=O)C=5OC=CC5)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C)=O)COC(=O)C)OC(=O)C)OC(C=6C=CC=NC6)=O)[C@@](COC(C7=C(C1C)N=CC=C7)=O)(C)O4)C)[H])=O)C CAS:226975-99-1|KNApSAcK:C00039396 chebi_ontology owl:Class CHEBI:25106 biolink:NamedThing macrolide A macrocyclic lactone with a ring of twelve or more members derived from a polyketide. chebi589dcat7 Makrolid|macrolides|macrolide Wikipedia:Macrolide chebi_ontology owl:Class CHEBI:66055 biolink:NamedThing hyperinol B A hexacyclic triterpenoid that is 13,28-epoxyursan-28-one with a terminal double bond between positions 20(30) and is substituted by hydroxy groups at position 3 and 22 (the 3beta,19alpha,22alpha stereoisomer). It is a taraxastane-type triterpene isolated from Hypericum oblongifolium and exhibits enzyme inhibitory activity against chymotrypsin. chebi589dcat7 3beta,22alpha-dihydroxy-20(30)-taraxastene-28,13beta-olide|(3beta,19alpha,22alpha)-3,22-dihydroxy-13,28-epoxyurs-20(30)-en-28-one 0 C30H46O4 InChI=1S/C30H46O4/c1-17-16-22(32)29-15-14-28(7)27(6)12-8-19-25(3,4)21(31)10-11-26(19,5)20(27)9-13-30(28,34-24(29)33)23(29)18(17)2/h18-23,31-32H,1,8-16H2,2-7H3/t18-,19+,20-,21+,22+,23-,26+,27-,28+,29-,30+/m1/s1 QYROTRGSZYKHDK-WVDNJEOKSA-N 470.68380 470.33961 [H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@@]45OC(=O)[C@]6(CC[C@@]34C)[C@@H](O)CC(=C)[C@@H](C)[C@@]56[H])[C@@]1(C)CC[C@H](O)C2(C)C Reaxys:10504503|PMID:16880649 chebi_ontology owl:Class CHEBI:35681 biolink:NamedThing secondary alcohol A secondary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has two other carbon atoms attached to it. chebi589dcat7 R-CHOH-R'|secondary alcohols|a secondary alcohol|Secondary alcohol 0 CH2OR2 30.026 30.01056 *C(*)O CHEBI:26617|CHEBI:13686|CHEBI:8741|CHEBI:13425|CHEBI:58662|CHEBI:9077 KEGG:C01612|KEGG:C00432 chebi_ontology owl:Class CHEBI:110660 biolink:NamedThing N-[(5R,6S,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide chebi589dcat7 0 C27H34FN3O6 InChI=1S/C27H34FN3O6/c1-17-13-31(27(34)20-8-6-7-9-22(20)28)18(2)15-37-23-12-19(29-25(32)16-35-4)10-11-21(23)26(33)30(3)14-24(17)36-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,29,32)/t17-,18+,24-/m0/s1 SKGDHEHUMDACHN-RHGYRFJNSA-N 515.575 515.24316 C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3F LINCS:LSM-22105 chebi_ontology owl:Class CHEBI:4518 biolink:NamedThing dienestrol An olefinic compound that is hexa-2,4-diene substituted by 4-hydroxyphenyl groups at positions 3 and 4 respectively. chebi589dcat7 Dehydrostilbestrol|dienestrol|4,4'-Hydroxy-gamma,delta-diphenyl-beta,delta-hexadiene|Di(p-oxyphenyl)-2,4-hexadiene|Dienestrol|p,p'-(Diethylideneethylene)diphenol|4,4'-hexa-2,4-diene-3,4-diyldiphenol 0 C18H18O2 InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3 NFDFQCUYFHCNBW-UHFFFAOYSA-N 266.33432 266.13068 CC=C(c1ccc(O)cc1)C(=CC)c1ccc(O)cc1 KEGG:C08090|Patent:US2464203|Reaxys:2053692|DrugBank:DB00890|LINCS:LSM-4142|PMID:25188907|Patent:US2465505|CAS:84-17-3|PMID:18275104|KEGG:D00898|Wikipedia:Dienestrol chebi_ontology owl:Class CHEBI:77155 biolink:NamedThing gypenoside XVII A ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranoside and beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. chebi589dcat7 (3beta,12beta)-20-{[6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}-12-hydroxydammar-24-en-3-yl beta-D-glucopyranoside 0 C48H82O18 InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,45-,46+,47+,48-/m0/s1 ZRBFCAALKKNCJG-SJYBZOGZSA-N 947.15390 946.55012 CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C PMID:24333127|PMID:23717145|PMID:22450790|PMID:23717079|Reaxys:5723307|MetaCyc:CPD-12099|PMID:18167439|PMID:22419094 chebi_ontology owl:Class CHEBI:36847 biolink:NamedThing 12beta-hydroxy steroid chebi589dcat7 12beta-hydroxy steroids chebi_ontology owl:Class CHEBI:172038 biolink:NamedThing 4-Hydroxy-alprenolol chebi589dcat7 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenol 0 C15H23NO3 InChI=1S/C15H23NO3/c1-4-5-12-8-13(17)6-7-15(12)19-10-14(18)9-16-11(2)3/h4,6-8,11,14,16-18H,1,5,9-10H2,2-3H3 HNXRWPIZRBNFDD-UHFFFAOYSA-N 265.353 265.16779 O(CC(O)CNC(C)C)C1=C(CC=C)C=C(O)C=C1 Chemspider:149778|CAS:54175-82-5|HMDB:HMDB0061122 chebi_ontology owl:Class CHEBI:31744 biolink:NamedThing kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside A kaempferol O-glucoside that is kaempferol attached to a beta-D-sophorotriosyl residue at position 3 via a glycosidic linkage. chebi589dcat7 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside|Kaempferol 3-sophorotrioside 0 C33H40O21 InChI=1S/C33H40O21/c34-7-15-19(40)23(44)26(47)31(49-15)53-29-24(45)20(41)17(9-36)51-33(29)54-30-25(46)21(42)16(8-35)50-32(30)52-28-22(43)18-13(39)5-12(38)6-14(18)48-27(28)10-1-3-11(37)4-2-10/h1-6,15-17,19-21,23-26,29-42,44-47H,7-9H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,29-,30-,31+,32+,33+/m1/s1 MGAFCXOXRHSKIA-MEBVLIOMSA-N 772.65810 772.20621 OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(oc5cc(O)cc(O)c5c4=O)-c4ccc(O)cc4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O HMDB:HMDB0032008|KEGG:C12635|KNApSAcK:C00005208|LIPID_MAPS_instance:LMPK12111744|PMID:11515568|Reaxys:7406268|CAS:80714-53-0 chebi_ontology owl:Class CHEBI:64634 biolink:NamedThing kaempferol O-glucoside A glycosyloxyflavone that is an O-glucosylated derivative of kaempferol. chebi589dcat7 chebi_ontology owl:Class CHEBI:614 biolink:NamedThing 1-caffeoyl-beta-D-glucose A cinnamate ester obtained by the formal condensation of the 1-hydroxy group of beta-D-glucopyranose with the carboxy group of trans-caffeic acid. chebi589dcat7 1-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranose|1-O-[(E)-caffeoyl]-beta-D-glucose 0 C15H18O9 InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1 WQSDYZZEIBAPIN-VBQORRLJSA-N 342.29800 342.09508 OC[C@H]1O[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O Reaxys:1295557|HMDB:HMDB0036937|KEGG:C10433|CAS:14364-08-0|KNApSAcK:C00002718 chebi_ontology owl:Class CHEBI:63097 biolink:NamedThing N-{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl}-32-(indol-3-yl)-29-oxo-4,7,10,13,16,19,22,25-octaoxa-28-azadotriacontan-1-amide A furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2. chebi589dcat7 N-{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl}-32-(1H-indol-3-yl)-29-oxo-4,7,10,13,16,19,22,25-octaoxa-28-azadotriacontan-1-amide 0 C42H64N6O15 InChI=1S/C42H64N6O15/c43-41(51)36(9-3-4-14-45-42(52)37-11-12-40(63-37)48(53)54)47-39(50)13-16-55-18-20-57-22-24-59-26-28-61-30-31-62-29-27-60-25-23-58-21-19-56-17-15-44-38(49)10-5-6-33-32-46-35-8-2-1-7-34(33)35/h1-2,7-8,11-12,32,36,46H,3-6,9-10,13-31H2,(H2,43,51)(H,44,49)(H,45,52)(H,47,50) XGTAUMORDDXRPO-UHFFFAOYSA-N 892.98880 892.44297 NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12 PMID:21944756 chebi_ontology owl:Class CHEBI:35716 biolink:NamedThing C-nitro compound A nitro compound having the nitro group (-NO2) attached to a carbon atom. chebi589dcat7 C-nitro compounds chebi_ontology owl:Class CHEBI:1445 biolink:NamedThing 3-Acetylmorphine chebi589dcat7 O(3)-Monoacetylmorphine|3-Acetylmorphine 0 C19H21NO4 InChI=1S/C19H21NO4/c1-10(21)23-15-6-3-11-9-13-12-4-5-14(22)18-19(12,7-8-20(13)2)16(11)17(15)24-18/h3-6,12-14,18,22H,7-9H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1 GMLREHXYJDLZOU-LEPYJNQMSA-N 327.375 327.14706 CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5OC(C)=O KEGG:C11778|CAS:5140-28-3 chebi_ontology owl:Class CHEBI:25418 biolink:NamedThing morphinane alkaloid An isoquinoline alkaloid based on a morphinan skeleton and its substituted derivatives. chebi589dcat7 morphinane alkaloids chebi_ontology owl:Class CHEBI:125963 biolink:NamedThing 1-[(2S,3R)-2-(hydroxymethyl)-6-[oxo(2-pyrazinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-1-propanone chebi589dcat7 0 C20H22N4O3 InChI=1S/C20H22N4O3/c1-2-17(26)24-16(11-25)18(14-6-4-3-5-7-14)20(24)12-23(13-20)19(27)15-10-21-8-9-22-15/h3-10,16,18,25H,2,11-13H2,1H3/t16-,18-/m1/s1 VTGHQTOBEXVTNQ-SJLPKXTDSA-N 366.414 366.16919 CCC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3=NC=CN=C3)C4=CC=CC=C4)CO LINCS:LSM-37530 chebi_ontology owl:Class CHEBI:107732 biolink:NamedThing 1-(3-chloro-4-fluorophenyl)-4-[(4-methyl-1-piperazinyl)-oxomethyl]-2-pyrrolidinone chebi589dcat7 0 C16H19ClFN3O2 InChI=1S/C16H19ClFN3O2/c1-19-4-6-20(7-5-19)16(23)11-8-15(22)21(10-11)12-2-3-14(18)13(17)9-12/h2-3,9,11H,4-8,10H2,1H3 FHGYJOBEMJFCCO-UHFFFAOYSA-N 339.793 339.11498 CN1CCN(CC1)C(=O)C2CC(=O)N(C2)C3=CC(=C(C=C3)F)Cl LINCS:LSM-19110 chebi_ontology owl:Class CHEBI:38260 biolink:NamedThing pyrrolidines Any of a class of heterocyclic amines having a saturated five-membered ring. chebi589dcat7 CHEBI:26922|CHEBI:38191 chebi_ontology owl:Class CHEBI:61725 biolink:NamedThing oct-2-enal An enal consisting of oct-2-ene having an oxo group at the 1-position. chebi589dcat7 2-octen-1-al|oct-2-enal|oct-2-en-1-al|2-octenal 0 C8H14O InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3 LVBXEMGDVWVTGY-UHFFFAOYSA-N 126.19620 126.10447 [H]C(=O)C([H])=C([H])CCCCC PMID:23543734|CAS:2363-89-5|LIPID_MAPS_instance:LMFA06000029|Reaxys:1751699|PMID:20736172 chebi_ontology owl:Class CHEBI:13757 biolink:NamedThing n-alk-2-enal An enal obtained by formal dehydrogenation across positions 2 and 3 of any n-alkanal chebi589dcat7 an alk-2-enal 0 C3H3OR 55.055 55.01839 [H]C(C=C*)=O chebi_ontology owl:Class CHEBI:66161 biolink:NamedThing samaderine E A quassinoid isolated from Quassia indica and Samadera indica and has been shown to exhibit antimalarial and cytotoxic activities. chebi589dcat7 (1beta,11beta,12alpha)-1,11,12,14-tetrahydroxy-13,20-epoxypicras-3-ene-2,16-dione 0 C20H26O8 InChI=1S/C20H26O8/c1-8-4-10(21)15(24)17(2)9(8)5-11-19-7-27-18(3,16(25)13(23)14(17)19)20(19,26)6-12(22)28-11/h4,9,11,13-16,23-26H,5-7H2,1-3H3/t9-,11+,13+,14+,15+,16-,17-,18+,19+,20+/m0/s1 MGGPOESVKAWHRB-KZOVRTNRSA-N 394.41560 394.16277 [H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]13[C@@]4(O)CC(=O)O2 PMID:8945767|Reaxys:6668062 chebi_ontology owl:Class CHEBI:18946 biolink:NamedThing delta-lactone A lactone having a six-membered lactone ring. chebi589dcat7 1,5-lactones|delta-lactones|delta-lactona|delta-lactonas|delta-lactone|1,5-lactone chebi_ontology owl:Class CHEBI:63858 biolink:NamedThing sulfacetamide sodium An organic sodium salt that is the monohydrate form of sulfacetamide sodium. chebi589dcat7 Sulphacetamide Sodium|sodium acetyl[(4-aminophenyl)sulfonyl]azanide--water (1/1)|sulfacetamide sodium monohydrate|Sodium Sulfacetamide|sulfacetamide sodium hydrate 0 C8H11N2NaO4S InChI=1S/C8H10N2O3S.Na.H2O/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8;;/h2-5H,9H2,1H3,(H,10,11);;1H2/q;+1;/p-1 IHCDKJZZFOUARO-UHFFFAOYSA-M 254.23900 254.03372 O.[Na+].CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1 DrugBank:DB00634|KEGG:D00871|Reaxys:6994485 chebi_ontology owl:Class CHEBI:35505 biolink:NamedThing hydrate An addition compound that contains water in weak chemical combination with another compound. chebi589dcat7 Hydrat|hydrates|hidrato|hidratos chebi_ontology owl:Class CHEBI:115986 biolink:NamedThing N-[(5S,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide chebi589dcat7 0 C22H33N3O6 InChI=1S/C22H33N3O6/c1-14-10-25(16(3)26)15(2)12-31-19-9-17(23-21(27)13-29-5)7-8-18(19)22(28)24(4)11-20(14)30-6/h7-9,14-15,20H,10-13H2,1-6H3,(H,23,27)/t14-,15+,20+/m0/s1 XSLDIBSITHUXPL-BXTJHSDWSA-N 435.515 435.23694 C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C LINCS:LSM-27442 chebi_ontology owl:Class CHEBI:25918 biolink:NamedThing peptidyl-glutamate chebi589dcat7 chebi_ontology owl:Class CHEBI:24315 biolink:NamedThing glutamic acid derivative An amino acid derivative resulting from reaction of glutamic acid at the amino group or either of the carboxy groups, or from the replacement of any hydrogen by a heteroatom. The definition normally excludes peptides containing glutamic acid residues. chebi589dcat7 chebi_ontology owl:Class CHEBI:91126 biolink:NamedThing 2-trans,4-trans-xanthoxin An apo carotenoid sesquiterpenoid that is xanthoxin in which the double bonds at positions 2 and 4 have E (trans) configuration. chebi589dcat7 2-trans,4-trans-xanthoxin|(E,E)-xanthoxin|trans,trans-Xanthoxin|2E,4E-xanthoxin|(2E,4E)-5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-3-methylpenta-2,4-dienal 0 C15H22O3 InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6+/t12-,14+,15-/m0/s1 ZTALKMXOHWQNIA-LVMPZUNDSA-N 250.334 250.15689 [C@@]12(C(C[C@H](O)C[C@@]1(C)O2)(C)C)/C=C/C(=C/C([H])=O)/C MetaCyc:CPD-14384|Reaxys:4353854|CAS:28874-44-4|KNApSAcK:C00037925|PMID:12809718|PMID:12172025 chebi_ontology owl:Class CHEBI:36758 biolink:NamedThing apo carotenoid sesquiterpenoid chebi589dcat7 apo carotenoid sesquiterpenoids|apocarotenoid sesquiterpenoids|apocarotenoid sesquiterpenoid chebi_ontology owl:Class CHEBI:118131 biolink:NamedThing [(2S,3S,6S)-3-amino-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-oxanyl]methanol chebi589dcat7 0 C13H25N5O2 InChI=1S/C13H25N5O2/c1-17(2)7-10-8-18(16-15-10)6-5-11-3-4-12(14)13(9-19)20-11/h8,11-13,19H,3-7,9,14H2,1-2H3/t11-,12-,13+/m0/s1 RSSFQYFOHBQLRO-RWMBFGLXSA-N 283.370 283.20083 CN(C)CC1=CN(N=N1)CC[C@@H]2CC[C@@H]([C@H](O2)CO)N LINCS:LSM-29580 chebi_ontology owl:Class CHEBI:162937 biolink:NamedThing Ser-Asp-Ala chebi589dcat7 (3S)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid 0 C10H17N3O7 InChI=1S/C10H17N3O7/c1-4(10(19)20)12-9(18)6(2-7(15)16)13-8(17)5(11)3-14/h4-6,14H,2-3,11H2,1H3,(H,12,18)(H,13,17)(H,15,16)(H,19,20)/t4-,5-,6-/m0/s1 KNZQGAUEYZJUSQ-ZLUOBGJFSA-N 291.260 291.10665 O=C(N[C@@H](C)C(O)=O)[C@@H](NC(=O)[C@@H](N)CO)CC(O)=O chebi_ontology owl:Class CHEBI:99296 biolink:NamedThing N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(3-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide chebi589dcat7 0 C27H34N4O5 InChI=1S/C27H34N4O5/c1-17-14-31(26(33)20-6-5-11-28-13-20)18(2)16-36-23-10-9-21(29-25(32)19-7-8-19)12-22(23)27(34)30(3)15-24(17)35-4/h5-6,9-13,17-19,24H,7-8,14-16H2,1-4H3,(H,29,32)/t17-,18+,24+/m0/s1 DILHJWACXDWAEF-HOOSLVGPSA-N 494.584 494.25292 C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CN=CC=C4 LINCS:LSM-10675 chebi_ontology owl:Class CHEBI:86204 biolink:NamedThing chromium trinitrate An inorganic nitrate salt consisting of chromium and nitrate in which the ratio of chromium (in the +3 oxidation state) to nitrate is 1:3 chebi589dcat7 Chromium(III) nitrate|chromium(3+) trinitrate|Chromic nitrate|Cr(NO3)3|Chromium (3+) nitrate 0 CrN3O9 InChI=1S/Cr.3NO3/c;3*2-1(3)4/q+3;3*-1 PHFQLYPOURZARY-UHFFFAOYSA-N 238.01080 237.90396 [Cr+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O Wikipedia:Chromium_nitrate|CAS:13548-38-4|Reaxys:11343059 chebi_ontology owl:Class CHEBI:35403 biolink:NamedThing chromium coordination entity chebi589dcat7 chromium coordination entities|chromium coordination compounds chebi_ontology owl:Class CHEBI:162357 biolink:NamedThing Pro-His-Leu chebi589dcat7 (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid 0 C17H27N5O4 InChI=1S/C17H27N5O4/c1-10(2)6-14(17(25)26)22-16(24)13(7-11-8-18-9-20-11)21-15(23)12-4-3-5-19-12/h8-10,12-14,19H,3-7H2,1-2H3,(H,18,20)(H,21,23)(H,22,24)(H,25,26)/t12-,13-,14-/m0/s1 STASJMBVVHNWCG-IHRRRGAJSA-N 365.434 365.20630 O=C(N[C@@H](CC=1NC=NC1)C(=O)N[C@@H](CC(C)C)C(O)=O)[C@H]2NCCC2 Chemspider:5731261 chebi_ontology owl:Class CHEBI:48213 biolink:NamedThing amylmetacresol A phenol having the structure of m-cresol substituted at the 6-position with an amyl group. chebi589dcat7 6-n-pentyl-m-cresol|6-amyl-m-cresol|amylmetacresolum|6-n-amyl-m-cresol|6-pentyl-m-cresol|Amylmetacresol|5-methyl-2-pentylphenol 0 C12H18O InChI=1S/C12H18O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h7-9,13H,3-6H2,1-2H3 CKGWFZQGEQJZIL-UHFFFAOYSA-N 178.27072 178.13577 CCCCCc1ccc(C)cc1O CAS:1300-94-3|Beilstein:2440952 chebi_ontology owl:Class CHEBI:167782 biolink:NamedThing Lidocaine n-oxide chebi589dcat7 2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethanamine oxide 0 C14H22N2O2 InChI=1S/C14H22N2O2/c1-5-16(18,6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) YDVXPJXUHRROBA-UHFFFAOYSA-N 250.342 250.16813 O=C(NC1=C(C=CC=C1C)C)C[N+]([O-])(CC)CC CAS:2903-45-9|Chemspider:2300816 chebi_ontology owl:Class CHEBI:35352 biolink:NamedThing organonitrogen compound Any heteroorganic entity containing at least one carbon-nitrogen bond. chebi589dcat7 organonitrogen compounds|organonitrogens chebi_ontology owl:Class CHEBI:72332 biolink:NamedThing (R)-8-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine An imidazochromene that is 1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine bearing additional 3-(dimethylamino)propyl and (dimethylamino)methyl substituents at positions 1 and 8 respectively (the R-enantiomer). chebi589dcat7 (8R)-8-(dimethylaminomethyl)-1-[3-(dimethylamino)propyl]-8,9-dihydro-7H-pyrano[3,2-e]benzimidazol-2-amine|(8R)-8-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine 0 C18H29N5O InChI=1S/C18H29N5O/c1-21(2)8-5-9-23-17-14-10-13(11-22(3)4)12-24-16(14)7-6-15(17)20-18(23)19/h6-7,13H,5,8-12H2,1-4H3,(H2,19,20)/t13-/m1/s1 HTUXJUVSTFSWOD-CYBMUJFWSA-N 331.45580 331.23721 CN(C)CCCn1c(N)nc2ccc3OC[C@@H](CN(C)C)Cc3c12 PDBeChem:SS0 chebi_ontology owl:Class CHEBI:72333 biolink:NamedThing imidazochromene An organic heterotricyclic compound that consists of a chromene ring system having an imidazole ring ortho-fused at any position. chebi589dcat7 chromenoimidazole|imidazochromenes|chromenoimidazoles chebi_ontology owl:Class CHEBI:102512 biolink:NamedThing (3S,6aR,8R,10aR)-3-hydroxy-8-[2-oxo-2-(4-pyrimidinylmethylamino)ethyl]-N-phenyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide chebi589dcat7 0 C23H29N5O5 InChI=1S/C23H29N5O5/c29-18-12-28(23(31)27-16-4-2-1-3-5-16)20-7-6-19(33-21(20)14-32-13-18)10-22(30)25-11-17-8-9-24-15-26-17/h1-5,8-9,15,18-21,29H,6-7,10-14H2,(H,25,30)(H,27,31)/t18-,19+,20+,21-/m0/s1 DCLGJFWUMIZFMI-BQJUDKOJSA-N 455.508 455.21687 C1C[C@@H]2[C@H](COC[C@H](CN2C(=O)NC3=CC=CC=C3)O)O[C@H]1CC(=O)NCC4=NC=NC=C4 LINCS:LSM-13861 chebi_ontology owl:Class CHEBI:47857 biolink:NamedThing ureas chebi589dcat7 urea derivatives CHEBI:36947|CHEBI:27220 chebi_ontology owl:Class CHEBI:99335 biolink:NamedThing N-[(2R,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-4-fluoro-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide chebi589dcat7 0 C23H31F3N2O4S InChI=1S/C23H31F3N2O4S/c1-16(23(32-4)14-27(3)13-18-11-20(25)7-10-22(18)26)12-28(17(2)15-29)33(30,31)21-8-5-19(24)6-9-21/h5-11,16-17,23,29H,12-15H2,1-4H3/t16-,17-,23-/m1/s1 HABLAPXLJDLSLY-SEPYTNNBSA-N 488.565 488.19566 C[C@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@@H](CN(C)CC2=C(C=CC(=C2)F)F)OC LINCS:LSM-10714 chebi_ontology owl:Class CHEBI:127105 biolink:NamedThing tribromosalicylanilide A salicylanilide derivative with bromo- substituents at C-3 and C-5 of the salicylate moiety and at C-4 of the anilide moiety. chebi589dcat7 3,5-Dibromo-N-(4-bromo-phenyl)-2-hydroxy-benzamide|3,5-dibromo-N-(4-bromophenyl)-2-hydroxybenzamide|Tribromsalan|Polybrominated salicylanilide|Agramed|Tribromosalicyanilide|TBS|3,4',5-Tribromosalicylanilide|TRIBROMSALAN|Tribromsalanum 0 C13H8Br3NO2 InChI=1S/C13H8Br3NO2/c14-7-1-3-9(4-2-7)17-13(19)10-5-8(15)6-11(16)12(10)18/h1-6,18H,(H,17,19) KVSKGMLNBAPGKH-UHFFFAOYSA-N 449.92000 446.81052 Oc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Br)cc1 CAS:87-10-5|Beilstein:2146888|PMID:1640019|PMID:7328586|PMID:3941411|PMID:20583855 chebi_ontology owl:Class CHEBI:53468 biolink:NamedThing salicylanilides The compound salicylanilide and its derivatives. chebi589dcat7 chebi_ontology owl:Class CHEBI:31125 biolink:NamedThing 4-Demethylpremithramycinone chebi589dcat7 4-Demethylpremithramycinone 0 C20H16O9 InChI=1S/C20H16O9/c1-6(21)12-17(26)15(24)10-4-8-2-7-3-9(22)5-11(23)13(7)16(25)14(8)19(28)20(10,29)18(12)27/h2-3,5,10,15,22-26,29H,4H2,1H3/t10-,15-,20+/m0/s1 PVBMPOWPNVAEKO-KAFSRPFYSA-N 400.336 400.07943 CC(=O)C1=C(O)[C@@H](O)[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O)C1=O KEGG:C12382 chebi_ontology owl:Class CHEBI:25392 biolink:NamedThing naphthols Any hydroxynaphthalene derivative that has a single hydroxy substituent. chebi589dcat7 chebi_ontology owl:Class CHEBI:128326 biolink:NamedThing LSM-39881 chebi589dcat7 0 C22H33N3O3 InChI=1S/C22H33N3O3/c1-6-8-16-9-11-17(12-10-16)21-18(13-24(5)20(27)7-2)25(19(21)14-26)22(28)23-15(3)4/h6,8-12,15,18-19,21,26H,7,13-14H2,1-5H3,(H,23,28)/t18-,19+,21-/m1/s1 YDHFMTCRVQBOGL-SVFBPWRDSA-N 387.517 387.25219 CCC(=O)N(C)C[C@@H]1[C@H]([C@@H](N1C(=O)NC(C)C)CO)C2=CC=C(C=C2)C=CC LINCS:LSM-39881 chebi_ontology owl:Class CHEBI:94245 biolink:NamedThing 3-(3-oxo-1,2-benzothiazol-2-yl)-N-(phenylmethyl)benzamide chebi589dcat7 0 C21H16N2O2S InChI=1S/C21H16N2O2S/c24-20(22-14-15-7-2-1-3-8-15)16-9-6-10-17(13-16)23-21(25)18-11-4-5-12-19(18)26-23/h1-13H,14H2,(H,22,24) OVZKCFIPHFFYBJ-UHFFFAOYSA-N 360.431 360.09325 C1=CC=C(C=C1)CNC(=O)C2=CC(=CC=C2)N3C(=O)C4=CC=CC=C4S3 LINCS:LSM-4868 chebi_ontology owl:Class CHEBI:146450 biolink:NamedThing N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-Acetamido-5-[(2S,3S,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide chebi589dcat7 WURCS=2.0/3,6,5/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3-3/a4-b1_b4-c1_c6-d1_d6-e1_e2-f1|Man(a1-2)Man(a1-6)Man(a1-6)Man(b1-4)GlcNAc(b1-4)b-GlcNAc|alpha-D-manno-hexopyranosyl-(1->2)-alpha-D-manno-hexopyranosyl-(1->6)-alpha-D-manno-hexopyranosyl-(1->6)-beta-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranose 0 C40H68N2O31 InChI=1S/C40H68N2O31/c1-9(47)41-17-23(53)32(13(5-45)65-35(17)62)71-36-18(42-10(2)48)24(54)33(14(6-46)68-36)72-39-31(61)27(57)22(52)16(70-39)7-63-37-29(59)26(56)21(51)15(69-37)8-64-40-34(28(58)20(50)12(4-44)67-40)73-38-30(60)25(55)19(49)11(3-43)66-38/h11-40,43-46,49-62H,3-8H2,1-2H3,(H,41,47)(H,42,48)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32-,33-,34+,35-,36+,37+,38-,39+,40+/m1/s1 MQERIUWPNJBGES-CIVAESKOSA-N 1072.967 1072.38060 O1[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)[C@H]1CO GlyGen:G02763QD|GlyTouCan:G02763QD chebi_ontology owl:Class CHEBI:112582 biolink:NamedThing N-(2-aminophenyl)-4-[[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl-methylamino]methyl]benzamide chebi589dcat7 0 C30H41N7O4 InChI=1S/C30H41N7O4/c1-21-16-36(22(2)19-38)29(39)9-6-14-37-25(15-32-34-37)20-41-28(21)18-35(3)17-23-10-12-24(13-11-23)30(40)33-27-8-5-4-7-26(27)31/h4-5,7-8,10-13,15,21-22,28,38H,6,9,14,16-20,31H2,1-3H3,(H,33,40)/t21-,22-,28-/m1/s1 DAHNEQAICFEUKA-DQCZWYHMSA-N 563.692 563.32200 C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@H](C)CO LINCS:LSM-23992 chebi_ontology owl:Class CHEBI:2678 biolink:NamedThing Amphenone B chebi589dcat7 Amphenone B 0 C16H18N2O InChI=1S/C16H18N2O/c1-11(19)16(2,12-3-7-14(17)8-4-12)13-5-9-15(18)10-6-13/h3-10H,17-18H2,1-2H3 MKBVGNJXUNEBAL-UHFFFAOYSA-N 254.328 254.14191 CC(=O)C(C)(c1ccc(N)cc1)c1ccc(N)cc1 KEGG:C07616|CAS:2686-47-7 chebi_ontology owl:Class CHEBI:81054 biolink:NamedThing sakuranin A flavanone glycoside that is sakuranetin attached to a beta-D-glucopyranosyl residue at position 5 via a glycosidic linkage. chebi589dcat7 (S)-5-beta-D-glucopyranosyloxy-2-(4-hydroxy-phenyl)-7-methoxy-chroman-4-one|NSC 407308|(2S)-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl beta-D-glucopyranoside 0 C22H24O10 InChI=1S/C22H24O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,26-28H,8-9H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1 NEPMMBQHELYZIW-YMTXFHFDSA-N 448.42000 448.13695 COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1 PMID:15796208|PMID:20577825|PMID:22860454|KEGG:C17391|PMID:25593395|Wikipedia:Sakuranin|LIPID_MAPS_instance:LMPK12140564|KNApSAcK:C00008219|Reaxys:100817|CAS:529-39-5 chebi_ontology owl:Class CHEBI:140331 biolink:NamedThing 4'-hydroxyflavanones Any hydroxyflavanone having a hydroxy substituent located at position 4'. chebi589dcat7 a 4'-hydroxyflavanone 0 C15H3O3R9 231.183 231.00822 C1(=C(C(=C(C2=C1OC(C(C2=O)*)C3=C(C(=C(C(=C3*)*)O)*)*)*)*)*)* MetaCyc:4-Hydroxyflavanones chebi_ontology owl:Class CHEBI:29414 biolink:NamedThing chloridodioxygen(.) chebi589dcat7 chloridodioxygen(O--O)(.)|(ClOO)(.)|chloroperoxyl|ClOO|ClOO(.)|chlorine superoxide|chlorine peroxide 0 ClO2 InChI=1S/ClO2/c1-3-2 ASCHNMXUWBEZDM-UHFFFAOYSA-N 67.45150 66.95868 [O]OCl CAS:17376-09-9|Gmelin:130320 chebi_ontology owl:Class CHEBI:52357 biolink:NamedThing chlorine dioxide chebi589dcat7 ClO2(.)|dioxygen chloride 0 ClO2 67.452 66.95868 chebi_ontology owl:Class CHEBI:111502 biolink:NamedThing N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide chebi589dcat7 0 C29H39N5O5 InChI=1S/C29H39N5O5/c1-19-16-34(20(2)18-35)28(37)23-10-7-11-24(32-27(36)21-12-14-30-15-13-21)26(23)39-25(19)17-33(3)29(38)31-22-8-5-4-6-9-22/h7,10-15,19-20,22,25,35H,4-6,8-9,16-18H2,1-3H3,(H,31,38)(H,32,36)/t19-,20-,25-/m1/s1 KKCRHGGATFNVQS-UMEGOILYSA-N 537.652 537.29512 C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO LINCS:LSM-22958 chebi_ontology owl:Class CHEBI:25529 biolink:NamedThing pyridinecarboxamide A member of the class of pyridines that is a substituted pyridine in which at least one of the substituents is a carboxamide or N-substituted caraboxamide group. chebi589dcat7 pyridinecarboxamides chebi_ontology owl:Class CHEBI:133804 biolink:NamedThing (1->3)-dodeca-beta-D-glucan A (1->3)-beta-D-glucan consisting of 12 glucosyl residues linked in a linear sequence. chebi589dcat7 beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc|[beta-D-Glcp-(1->3)]11-beta-D-Glcp|dodeca-beta-(1->3)-D-glucopyranan|(1->3)-dodeca-beta-D-glucopyranan|dodeca-beta-glucopyranan|[3)-beta-D-Glc-(1->]12|[beta-D-Glcp-(1->3)-]11beta-D-Glcp|dodeca-beta(1->3)-D-glucopyranan|Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta|dodeca-beta-glucan|dodeca-beta-(1->3)-D-glucan|beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp|beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose|[3)-beta-D-Glcp-(1->]12|[beta-D-Glc-(1->3)]11-beta-D-Glc|[beta-D-Glc-(1->3)-]11beta-D-Glc|dodeca-beta(1->3)-D-glucan|beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucose 0 C72H122O61 InChI=1S/C72H122O61/c73-1-13-25(85)37(97)38(98)62(112-13)124-51-27(87)15(3-75)114-64(40(51)100)126-53-29(89)17(5-77)116-66(42(53)102)128-55-31(91)19(7-79)118-68(44(55)104)130-57-33(93)21(9-81)120-70(46(57)106)132-59-35(95)23(11-83)122-72(48(59)108)133-60-36(96)24(12-84)121-71(49(60)109)131-58-34(94)22(10-82)119-69(47(58)107)129-56-32(92)20(8-80)117-67(45(56)105)127-54-30(90)18(6-78)115-65(43(54)103)125-52-28(88)16(4-76)113-63(41(52)101)123-50-26(86)14(2-74)111-61(110)39(50)99/h13-110H,1-12H2/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+/m1/s1 UMAIBQXXWUFVTN-NEYMMMOXSA-N 1963.705 1962.64445 [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@H]6O)CO)O[C@@H]7[C@H]([C@@H](O[C@@H]([C@H]7O)CO)O[C@@H]8[C@H]([C@@H](O[C@@H]([C@H]8O)CO)O[C@@H]9[C@H]([C@@H](O[C@@H]([C@H]9O)CO)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)O[C@@H]%12[C@H]([C@@H](O[C@@H]([C@H]%12O)CO)O)O)O)O)O)O)O)O)O)O)O)O PMID:27624963 chebi_ontology owl:Class CHEBI:37671 biolink:NamedThing (1->3)-beta-D-glucan A beta-D-glucan in which the glucose units are connected by (1->3) linkages. chebi589dcat7 beta-1,3-glucan|(1,3-beta-D-Glucosyl)n-1|callose|(1,3-beta-D-Glucosyl)n+1|zymosan|1,3-beta-D-Glucan|(1,3-beta-D-glucosyl)n|(1,3-beta-D-Glucosyl)n|curdlan|beta-(1,3)-glucan|1,3-beta-Glucan|(1->3)-beta-D-glucopyranan 0 (C6H10O5)n.H2O CHEBI:10802|CHEBI:530|CHEBI:10800|CHEBI:60750|CHEBI:18922 PMID:27562783|KEGG:C00965|KEGG:G10477 chebi_ontology owl:Class CHEBI:30006 biolink:NamedThing L-leucine residue chebi589dcat7 L-leucine residue|L|L-leucine|-Leu-|L-leucyl|Leu 0 C6H11NO 113.15768 113.08406 C(=O)(*)[C@@H](N*)CC(C)C RESID:AA0011 chebi_ontology owl:Class CHEBI:33700 biolink:NamedThing proteinogenic amino-acid residue chebi589dcat7 standard amino-acid residues|canonical amino-acid residue|common amino acid residues|proteinogenic amino-acid residues|canonical amino-acid residues|standard amino acid residues chebi_ontology owl:Class CHEBI:6437 biolink:NamedThing levetiracetam A pyrrolidinone and carboxamide that is N-methylpyrrolidin-2-one in which one of the methyl hydrogens is replaced by an aminocarbonyl group, while another is replaced by an ethyl group (the S enantiomer). An anticonvulsant, it is used for the treatment of epilepsy in both human and veterinary medicine. chebi589dcat7 (-)-(S)-alpha-ethyl-2-oxo-1-pyrrolidineacetamide|(2S)-2-(2-oxopyrrolidin-1-yl)butanamide|(S)-alpha-ethyl-2-oxo-1-pyrrolidineacetamide|levetiracetamum|(S)-(-)-alpha-ethyl-2-oxo-1-pyrrolidineacetamide|levetiracetam|UCB-L 059|Keppra|Levetiracetam 0 C8H14N2O2 InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1 HPHUVLMMVZITSG-LURJTMIESA-N 170.20900 170.10553 CC[C@H](N1CCCC1=O)C(N)=O DrugBank:DB01202|PMID:22119754|VSDB:2979|Drug_Central:1563|KEGG:C07841|LINCS:LSM-5603|PMID:22321334|Reaxys:8407472|CAS:102767-28-2|KEGG:D00709|Wikipedia:Levetiracetam chebi_ontology owl:Class CHEBI:74223 biolink:NamedThing pyrrolidin-2-ones A pyrrolidinone in which the oxo group is at position 2 of the pyrrolidine ring. chebi589dcat7 pyrrolidine-2-ones|2-pyrrolidones|2-pyrrolidinones 0 C4NOR7 78.04890 77.99799 [*]N1C(=O)C([*])([*])C([*])([*])C1([*])[*] chebi_ontology owl:Class CHEBI:134412 biolink:NamedThing 10-formyltetrahydrofolyl-(Glu)n A tetrahydrofolyl glutamate consisting of a 10-formyltetrahydrofolyl group linked via an amide bond to a poly(gamma-glutamyl chain) chebi589dcat7 10-formyl-tetrahydropteroyl-[gamma-Glu]n|10-formyl-tetrahydrofolyl-poly(glutamic acid) macromolecule|10-formyl-THF-polyglutamic acid 0 (C5H7NO3)n.C15H16N6O4 PMID:2985605|PMID:6138353 chebi_ontology owl:Class CHEBI:26908 biolink:NamedThing tetrahydrofolyl glutamate chebi589dcat7 chebi_ontology owl:Class CHEBI:169081 biolink:NamedThing 6-(3,4-dihydroxyphenyl)-13-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,11-dioxatricyclo[8.4.0.0?,?]tetradeca-1,7,9-trien-4-one chebi589dcat7 4-(3,4-dihydroxyphenyl)-9-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,8,9,10-tetrahydro-3H-pyrano[2,3-h]chromen-2-one 0 C31H32O14 InChI=1S/C31H32O14/c1-41-21-7-13(3-5-17(21)34)29-19(36)8-15-20(42-29)10-22(43-31-28(40)27(39)26(38)23(11-32)44-31)25-14(9-24(37)45-30(15)25)12-2-4-16(33)18(35)6-12/h2-7,10,14,19,23,26-29,31-36,38-40H,8-9,11H2,1H3 WCVSSCBDAFMQBR-UHFFFAOYSA-N 628.583 628.17921 O1C(OC2=C3C(CC(OC3=C4CC(O)C(OC4=C2)C5=CC(OC)=C(O)C=C5)=O)C6=CC(O)=C(O)C=C6)C(O)C(O)C(O)C1CO HMDB:HMDB0124848 chebi_ontology owl:Class CHEBI:72544 biolink:NamedThing flavonoids Any organic molecular entity whose stucture is based on derivatives of a phenyl-substituted 1-phenylpropane possessing a C15 or C16 skeleton, or such a structure which is condensed with a C6-C3 lignan precursors. The term is a 'superclass' comprising all members of the classes of flavonoid, isoflavonoid, neoflavonoid, chalcones, dihydrochalcones, aurones, pterocarpan, coumestans, rotenoid, flavonolignan, homoflavonoid and flavonoid oligomers. Originally restricted to natural products, the term is also applied to synthetic compounds related to them. chebi589dcat7 flavonoid Wikipedia:Flavonoids chebi_ontology owl:Class CHEBI:39618 biolink:NamedThing hexane-1,6-diamine A C6 alkane-alpha,omega-diamine. chebi589dcat7 H2N(CH2)6NH2|HEX-NH2|1,6-diamino-n-hexane|1,6-hexanediamine|hexane-1,6-diamine|1,6-hexamethylenediamine|1,6-hexylenediamine|diaminohexane|hexamethylene diamine|hexamethylenediamine|1,6-diaminohexane|hexylenediamine|HMDA|HEXANE-1,6-DIAMINE 0 C6H16N2 InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2 NAQMVNRVTILPCV-UHFFFAOYSA-N 116.20472 116.13135 NCCCCCCN Wikipedia:Hexamethylenediamine|Beilstein:1098307|Gmelin:2578|PMID:23530439|CAS:124-09-4|PMID:24064415|DrugBank:DB03260|PDBeChem:16D|Reaxys:1098307|PMID:21527495|PMID:23933844|PMID:6182245|PMID:22986425 chebi_ontology owl:Class CHEBI:35411 biolink:NamedThing alkane-alpha,omega-diamine A primary diamine that is ethane or a higher alkane in which a hydrogen of each of the terminal methyl groups has been replaced by an amino group. H2NCH2(CH2)nCH2NH2, where n = 0, 1, 2, etc. chebi589dcat7 Alkane-alpha,omega-diamine|alkane-alpha,omega-diamines|alpha,omega-Diamine 0 H4N2(CH2)n|(CH2)n.C2H8N2 CHEBI:13775|CHEBI:22316|CHEBI:13808|CHEBI:10204|CHEBI:2577 KEGG:C02896|KEGG:C03687 chebi_ontology owl:Class CHEBI:34063 biolink:NamedThing naphthalene-1,4-diol chebi589dcat7 Naphthalene-1,4-diol|1,4-Dihydroxynaphthalene|1,4-naphthalenediol|naphthalene-1,4-diol|1,4-Naphthohydroquinone 0 C10H8O2 InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H PCILLCXFKWDRMK-UHFFFAOYSA-N 160.16932 160.05243 Oc1ccc(O)c2ccccc12 Beilstein:1307689|Gmelin:240851|CAS:571-60-8|KEGG:C14785 chebi_ontology owl:Class CHEBI:38133 biolink:NamedThing naphthalenediol A class of naphthalenediols that consists solely of naphthelene with any two of its hydrogens replaced by hydroxy groups. A 'closed class'. chebi589dcat7 naphthalenediol|dihydroxynaphthelene|dihydroxynaphthelenes 0 C10H8O2 160.170 160.05243 chebi_ontology owl:Class CHEBI:44951 biolink:NamedThing dioxidophosphate(1-) A monovalent inorganic anion obtained by deprotonation of hydroxyphosphanone. chebi589dcat7 PO2(-)|[PO2](-)|dioxidophosphate|dioxidophosphate(1-)|phosphorus oxide anion -1 O2P InChI=1S/HO2P/c1-3-2/h(H,1,2)/p-1 GQZXNSPRSGFJLY-UHFFFAOYSA-M 62.97256 62.96414 [O-]P=O CHEBI:36362|CHEBI:44950 PDBeChem:PO2|CAS:20499-58-5|DrugBank:DB04053 chebi_ontology owl:Class CHEBI:33461 biolink:NamedThing phosphorus oxoanion chebi589dcat7 oxoanions of phosphorus|phosphorus oxoanions|phosphorus oxoanion chebi_ontology owl:Class CHEBI:158171 biolink:NamedThing Ile-Arg-Asn chebi589dcat7 (2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid 0 C16H31N7O5 InChI=1S/C16H31N7O5/c1-3-8(2)12(18)14(26)22-9(5-4-6-21-16(19)20)13(25)23-10(15(27)28)7-11(17)24/h8-10,12H,3-7,18H2,1-2H3,(H2,17,24)(H,22,26)(H,23,25)(H,27,28)(H4,19,20,21)/t8-,9-,10-,12-/m0/s1 BOTVMTSMOUSDRW-GMOBBJLQSA-N 401.468 401.23867 O=C(N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)N)C(O)=O)[C@@H](N)[C@H](CC)C chebi_ontology owl:Class CHEBI:100976 biolink:NamedThing N-[(2S,3S)-4-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide chebi589dcat7 0 C25H34N2O7S InChI=1S/C25H34N2O7S/c1-17-6-9-21(10-7-17)35(30,31)27(19(3)15-28)13-18(2)24(32-5)14-26(4)25(29)20-8-11-22-23(12-20)34-16-33-22/h6-12,18-19,24,28H,13-16H2,1-5H3/t18-,19-,24+/m0/s1 XFQUVXMASIHRAZ-AXHZCLLHSA-N 506.614 506.20867 CC1=CC=C(C=C1)S(=O)(=O)N(C[C@H](C)[C@@H](CN(C)C(=O)C2=CC3=C(C=C2)OCO3)OC)[C@@H](C)CO LINCS:LSM-12349 chebi_ontology owl:Class CHEBI:112809 biolink:NamedThing 2-[(3-cyano-6-methyl-2-pyridinyl)thio]-N-(2-thiazolyl)acetamide chebi589dcat7 0 C12H10N4OS2 InChI=1S/C12H10N4OS2/c1-8-2-3-9(6-13)11(15-8)19-7-10(17)16-12-14-4-5-18-12/h2-5H,7H2,1H3,(H,14,16,17) YTTUOCXSEPPONX-UHFFFAOYSA-N 290.367 290.02960 CC1=NC(=C(C=C1)C#N)SCC(=O)NC2=NC=CS2 LINCS:LSM-24219 chebi_ontology owl:Class CHEBI:62733 biolink:NamedThing aromatic amide An amide in which the amide linkage is bonded directly to an aromatic system. chebi589dcat7 aromatic amides chebi_ontology owl:Class CHEBI:129326 biolink:NamedThing N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide chebi589dcat7 0 C39H47N5O6 InChI=1S/C39H47N5O6/c1-26-23-44(27(2)25-45)38(47)33-22-31(41-37(46)30-17-19-40-20-18-30)15-16-35(33)50-28(3)10-7-8-21-49-36(26)24-43(4)39(48)42-34-14-9-12-29-11-5-6-13-32(29)34/h5-6,9,11-20,22,26-28,36,45H,7-8,10,21,23-25H2,1-4H3,(H,41,46)(H,42,48)/t26-,27+,28+,36+/m1/s1 UHIMEEWAODCTDO-FBOLSGPXSA-N 681.822 681.35263 C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54 LINCS:LSM-40877 chebi_ontology owl:Class CHEBI:31014 biolink:NamedThing tetracosanoate A straight-chain saturated fatty acid anion that is the conjugate base of tetracosanoic acid (lignoceric acid), formed by deprotonation of the carboxy group. chebi589dcat7 tetracosanoate|Tetracosanoat|tetracosanate|lignocerate|tetracosoate|CH3-[CH2]22-COO(-)|n-tetracosanoate|Lignocerat|tetraeicosanoate -1 C24H47O2 InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)/p-1 QZZGJDVWLFXDLK-UHFFFAOYSA-M 367.62880 367.35815 CCCCCCCCCCCCCCCCCCCCCCCC([O-])=O MetaCyc:TETRACOSANOATE|Gmelin:373325 chebi_ontology owl:Class CHEBI:78128 biolink:NamedThing fatty acid anion 24:0 Any saturated fatty acid anion containing 24 carbons. Formed by deprotonation of the carboxylic acid moiety. Major species at pH 7.3. chebi589dcat7 fatty acid 24:0 -1 C24H47O2 367.62880 367.35761 [O-]C([*])=O chebi_ontology owl:Class CHEBI:32137 biolink:NamedThing egualen sodium An organic sodium salt having 3-ethyl-7-isopropylazulene-1-sulfonate as the counterion. Used for treatment of gastric ulcers. chebi589dcat7 sodium 3-ethyl-7-(propan-2-yl)azulene-1-sulfonate|KT1-32|3-Ethyl-7-(1-methylethyl)-1-azulenesulfonic acid sodium salt|3-ethyl-7-isopropylazulene sodium sulfonate|KT 1-32|Azuletil sodium|sodium 3-ethyl-7-isopropylazulene-1-sulfonate 0 C15H17O3S.Na|C15H17NaO3S InChI=1S/C15H18O3S.Na/c1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14;/h5-10H,4H2,1-3H3,(H,16,17,18);/q;+1/p-1 KXGWXVVNYQOMQZ-UHFFFAOYSA-M 300.34800 300.07961 [Na+].CCc1cc(c2cc(cccc12)C(C)C)S([O-])(=O)=O PMID:2595296|PMID:2077187|PMID:11729358|PMID:10611135|PMID:9027640|Reaxys:4897254|PMID:23568973|KEGG:C13414|PMID:2258126|PMID:1829059|CAS:97683-31-3|Patent:KR20100053449 chebi_ontology owl:Class CHEBI:64382 biolink:NamedThing organosulfonate salt Any organic salt prepared using an organosulfonic acid as the acid component. chebi589dcat7 organosulphonate salt|organosulfonate salts|organosulphonate salts chebi_ontology owl:Class CHEBI:88175 biolink:NamedThing organic hydrogensulfate salt An organic salt containing hydrogensulfate as the anionic component. chebi589dcat7 organic hydrogensulfates chebi_ontology owl:Class CHEBI:24868 biolink:NamedThing organic salt chebi589dcat7 organic salts|organisches Salz chebi_ontology owl:Class CHEBI:145685 biolink:NamedThing notoamide C A notoamide that is 7,7-dimethyl-1,7-dihydropyrano[2,3-g]indol-2(3H)-one which is substituted at position 3 by 3-methylbut-1-en-3-yl and [(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]methyl groups (the all-S stereoisomer). Isolated from a mussel-derived Aspergillus species. chebi589dcat7 notoamide C|(3S,8aS)-3-{[(3S)-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-2-oxo-1,2,3,7-tetrahydropyrano[2,3-g]indol-3-yl]methyl}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione 0 C26H31N3O4 InChI=1S/C26H31N3O4/c1-6-24(2,3)26(14-17-22(31)29-13-7-8-18(29)21(30)27-17)16-9-10-19-15(20(16)28-23(26)32)11-12-25(4,5)33-19/h6,9-12,17-18H,1,7-8,13-14H2,2-5H3,(H,27,30)(H,28,32)/t17-,18-,26-/m0/s1 KNFZHRYXLWKRSU-XWXLMPLOSA-N 449.551 449.23146 N12C([C@@H](NC([C@@]1(CCC2)[H])=O)C[C@]3(C(NC4=C3C=CC5=C4C=CC(O5)(C)C)=O)C(C=C)(C)C)=O MetaCyc:CPD-17362|PMID:26061478|KNApSAcK:C00039873|PMID:22140281|PMID:26287214|PMID:22140279|PMID:24532297|PMID:22188465|PMID:23213353|CAS:937251-97-3 chebi_ontology owl:Class CHEBI:46761 biolink:NamedThing dipeptide Any molecule that contains two amino-acid residues connected by peptide linkages. chebi589dcat7 dipeptides|Dipeptid|Dipeptide CHEBI:4634|CHEBI:23835 KEGG:C00107 chebi_ontology owl:Class CHEBI:145331 biolink:NamedThing 4-hydroxymidazolam An imidazobenzodiazepine that is midazolam which is substituted by a hydroxy group at position 4. It is the minor hydroxylated metabolite of the anesthetic, midazolam. chebi589dcat7 4-OH midazolam|4-OH-MDZ|8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-4-ol|Ro 21-5975 0 C18H13ClFN3O InChI=1S/C18H13ClFN3O/c1-10-21-9-16-18(24)22-17(12-4-2-3-5-14(12)20)13-8-11(19)6-7-15(13)23(10)16/h2-9,18,24H,1H3 ZYISITHKPKHPKG-UHFFFAOYSA-N 341.770 341.07312 C1(=NC(C=2N(C=3C1=CC(=CC3)Cl)C(=NC2)C)O)C=4C=CC=CC4F PMID:28978489|PMID:20434409|PMID:20713656|PMID:31474719|CAS:59468-85-8|PMID:22841553|PMID:21204116|PMID:9187388|PMID:23870610|PMID:15018796|HMDB:HMDB0061090|PMID:21992114 chebi_ontology owl:Class CHEBI:36683 biolink:NamedThing organochlorine compound An organochlorine compound is a compound containing at least one carbon-chlorine bond. chebi589dcat7 organochloride compound|an organochlorine molecule|organochlorine compound|organochloride|organochlorides|chlororganische Verbindungen|organochlorine compounds|organochloride compounds|chloroorganic compounds 0 ClR 35.453 34.96885 *Cl MetaCyc:Chlorides|Wikipedia:Organochloride chebi_ontology owl:Class CHEBI:59750 biolink:NamedThing diflorasone The 16beta-analogue of flumethasone. It is used as the 17,21-diacetate as a topical anti-inflammatory and antipruritic in the treatment of various skin disorders. chebi589dcat7 diflorasonum|diflorasona|(6alpha,11beta,16beta)-6,9-difluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione|6alpha,9-difluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione|diflorasone 0 C22H28F2O5 InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17-,19-,20-,21-,22-/m0/s1 WXURHACBFYSXBI-XHIJKXOTSA-N 410.45150 410.19048 [H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C DrugBank:DB00223|Patent:GB881334|Patent:GB912015|Beilstein:5645455|CAS:2557-49-5|KEGG:D07827|Wikipedia:Diflorasone|Patent:US3557158|Patent:GB898293 chebi_ontology owl:Class CHEBI:139592 biolink:NamedThing tertiary alpha-hydroxy ketone An alpha-hydroxy ketone in which the carbonyl group and the hydroxy group are linked by a carbon bearing two organyl groups. chebi589dcat7 tertiary alpha-hydroxyketone|tertiary alpha-hydroxyketones|tertiary alpha-hydroxy-ketone|tertiary alpha-hydroxy-ketones|tertiary alpha-hydroxy ketones 0 C2HO2R3 57.028 56.99765 C(C(=O)*)(O)(*)* chebi_ontology owl:Class CHEBI:173362 biolink:NamedThing 3-Butylpyridine chebi589dcat7 3-butylpyridine 0 C9H13N InChI=1S/C9H13N/c1-2-3-5-9-6-4-7-10-8-9/h4,6-8H,2-3,5H2,1H3 QSNMFWFDOFQASV-UHFFFAOYSA-N 135.210 135.10480 N=1C=C(CCCC)C=CC1 Chemspider:10414|HMDB:HMDB0032934|CAS:539-32-2 chebi_ontology owl:Class CHEBI:26421 biolink:NamedThing pyridines Any organonitrogen heterocyclic compound based on a pyridine skeleton and its substituted derivatives. chebi589dcat7 chebi_ontology owl:Class CHEBI:27369 biolink:NamedThing zwitterion A neutral compound having formal unit electrical charges of opposite sign on non-adjacent atoms. Sometimes referred to as inner salts, dipolar ions (a misnomer). chebi589dcat7 compose zwitterionique|zwitterion|compuestos zwitterionicos|zwitterions|zwitteriones|zwitterionic compounds chebi_ontology owl:Class CHEBI:51151 biolink:NamedThing dipolar compound An organic molecule that is electrically neutral carrying a positive and a negative charge in one of its major canonical descriptions. In most dipolar compounds the charges are delocalized; however the term is also applied to species where this is not the case. chebi589dcat7 dipolar compounds chebi_ontology owl:Class CHEBI:135143 biolink:NamedThing tetraethylphthalamide chebi589dcat7 geastimol|geastigmol|analetil 0 C16H24N2O2 InChI=1S/C16H24N2O2/c1-5-17(6-2)15(19)13-11-9-10-12-14(13)16(20)18(7-3)8-4/h9-12H,5-8H2,1-4H3 OPTBBAGXQYOFTL-UHFFFAOYSA-N 276.375 276.18378 C(N(CC)CC)(=O)C1=C(C(N(CC)CC)=O)C=CC=C1 CAS:83-81-8|Drug_Central:3588 chebi_ontology owl:Class CHEBI:115411 biolink:NamedThing N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide chebi589dcat7 0 C28H38N4O4 InChI=1S/C28H38N4O4/c1-19-15-32(16-21-10-12-29-13-11-21)20(2)18-36-25-9-8-23(30-27(33)22-6-5-7-22)14-24(25)28(34)31(3)17-26(19)35-4/h8-14,19-20,22,26H,5-7,15-18H2,1-4H3,(H,30,33)/t19-,20+,26-/m1/s1 SPHXOOCVMGXZSD-BVFVYWQFSA-N 494.627 494.28931 C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=NC=C4 LINCS:LSM-26868 chebi_ontology owl:Class CHEBI:117639 biolink:NamedThing 1-(4-fluorophenyl)-3-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea chebi589dcat7 0 C29H41FN4O5 InChI=1S/C29H41FN4O5/c1-19-17-34(20(2)18-35)28(36)25-15-24(33-29(37)32-23-10-8-22(30)9-11-23)12-13-26(25)39-21(3)7-5-6-14-38-27(19)16-31-4/h8-13,15,19-21,27,31,35H,5-7,14,16-18H2,1-4H3,(H2,32,33,37)/t19-,20+,21-,27-/m0/s1 QNMRQELCDYNENZ-WFQVPWNOSA-N 544.659 544.30610 C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CNC LINCS:LSM-29088 chebi_ontology owl:Class CHEBI:32877 biolink:NamedThing primary amine A compound formally derived from ammonia by replacing one hydrogen atom by a hydrocarbyl group. chebi589dcat7 primaeres Amin|RCH2NH2|R-NH2|Primary monoamine|primary amines|Primary amine 0 H2NR 16.02260 16.01872 N[*] CHEBI:8407|CHEBI:26265|CHEBI:26263|CHEBI:8409 KEGG:C02580|KEGG:C00893|KEGG:C00375 chebi_ontology owl:Class CHEBI:32952 biolink:NamedThing amine A compound formally derived from ammonia by replacing one, two or three hydrogen atoms by hydrocarbyl groups. chebi589dcat7 amines|Amin|Substituted amine|Amine CHEBI:22474|CHEBI:2641|CHEBI:13814 KEGG:C00706 chebi_ontology owl:Class CHEBI:115238 biolink:NamedThing 1-[(4R,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea chebi589dcat7 0 C26H34N4O5 InChI=1S/C26H34N4O5/c1-17-14-30(19(3)31)18(2)16-35-23-12-11-21(28-26(33)27-20-9-7-6-8-10-20)13-22(23)25(32)29(4)15-24(17)34-5/h6-13,17-18,24H,14-16H2,1-5H3,(H2,27,28,33)/t17-,18-,24+/m1/s1 CIVNAWRIQAGZDO-GGUMNFRJSA-N 482.573 482.25292 C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C LINCS:LSM-26696 chebi_ontology owl:Class CHEBI:174105 biolink:NamedThing 8-Hydroxy-2-methoxy-6-methyl-1,4-naphthoquinone chebi589dcat7 8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione 0 C12H10O4 InChI=1S/C12H10O4/c1-6-3-7-8(13)5-10(16-2)12(15)11(7)9(14)4-6/h3-5,14H,1-2H3 KDBWUCIHUALFON-UHFFFAOYSA-N 218.208 218.05791 O(C=1C(=O)C2=C(C=C(C=C2O)C)C(=O)C1)C KEGG:C06988|Chemspider:4440576|HMDB:HMDB0030769 chebi_ontology owl:Class CHEBI:25481 biolink:NamedThing naphthoquinone A polycyclic aromatic ketone metabolite of naphthalene. chebi589dcat7 naphthoquinones chebi_ontology owl:Class CHEBI:137553 biolink:NamedThing 2-O-[6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glyceric acid A glycoside consisting of D-glyceric acid having a 6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl residue attached at position 2 via a glycosidic linkage. chebi589dcat7 6-Oct-DGG|(2R)-3-hydroxy-2-{[6-O-(6-O-octanoyl-alpha-D-glucopyranosyl)-alpha-D-glucopyranosyl]oxy}propanoic acid|2-O-[6-O-octanoyl-alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl]-D-glyceric acid|6-O-octanoyl-diglucosylglyceric acid 0 C23H40O15 InChI=1S/C23H40O15/c1-2-3-4-5-6-7-14(25)34-9-12-15(26)17(28)19(30)22(37-12)35-10-13-16(27)18(29)20(31)23(38-13)36-11(8-24)21(32)33/h11-13,15-20,22-24,26-31H,2-10H2,1H3,(H,32,33)/t11-,12-,13-,15-,16-,17+,18+,19-,20-,22+,23+/m1/s1 VGKUTDQBPZMQAK-KADMOUQGSA-N 556.556 556.23672 [C@@H]1(O)[C@@H](CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(CCCCCCC)=O)O)O)O)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H](C(=O)O)CO PMID:26324178 chebi_ontology owl:Class CHEBI:24400 biolink:NamedThing glycoside A glycosyl compound resulting from the attachment of a glycosyl group to a non-acyl group RO-, RS-, RSe-, etc. The bond between the glycosyl group and the non-acyl group is called a glycosidic bond. By extension, the terms N-glycosides and C-glycosides are used as class names for glycosylamines and for compounds having a glycosyl group attached to a hydrocarbyl group respectively. These terms are misnomers and should not be used. The preferred terms are glycosylamines and C-glycosyl compounds, respectively. chebi589dcat7 glycosides|O-glycosides|O-glycoside chebi_ontology owl:Class CHEBI:19615 biolink:NamedThing 2-hydroxy-6-oxonona-2,4-dienedioate chebi589dcat7 2-hydroxy-6-keto-nona-2,4-dienedioate|2-hydroxy-6-oxonona-2,4-dienedioate -2 C9H8O6 InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/p-2 RFENOVFRMPRRJI-UHFFFAOYSA-L 212.15622 212.03319 [H]C(=CC([H])=C(O)C([O-])=O)C(=O)CCC([O-])=O UM-BBD_compID:c0425 chebi_ontology owl:Class CHEBI:36147 biolink:NamedThing oxo dicarboxylate chebi589dcat7 oxo-dicarboxylic acid dianions|oxo dicarboxylates|oxo-dicarboxylic acid dianion chebi_ontology owl:Class CHEBI:17163 biolink:NamedThing S-methyl D-thioglycerate chebi589dcat7 S-Methyl-1-thio-D-glycerate|S-methyl (2R)-2,3-dihydroxypropanethioate|(2R)-S-methyl-1-thioglycerate 0 C4H8O3S InChI=1S/C4H8O3S/c1-8-4(7)3(6)2-5/h3,5-6H,2H2,1H3/t3-/m1/s1 OKHCZJYTWZIFMC-GSVOUGTGSA-N 136.17052 136.01942 CSC(=O)[C@H](O)CO CHEBI:8963|CHEBI:12748|CHEBI:22054 Beilstein:1701892|KEGG:C03804 chebi_ontology owl:Class CHEBI:37696 biolink:NamedThing carbohydrate acid ester chebi589dcat7 carbohydrate acid esters chebi_ontology owl:Class CHEBI:90538 biolink:NamedThing ICPD-47 A member of the class of thiadiazoles that is 1,2,3-thiadiazole substituted at positions 4 and 5 by 2,4-dihydroxy-4-chlorophenyl and 4-methoxyphenyl groups respectively. chebi589dcat7 4-chloro-6-[5-(4-ethoxyphenyl)-1,2,3-thiadiazol-4-yl]benzene-1,3-diol|ICPD47|ICPD 47 0 C16H13ClN2O3S InChI=1S/C16H13ClN2O3S/c1-2-22-10-5-3-9(4-6-10)16-15(18-19-23-16)11-7-12(17)14(21)8-13(11)20/h3-8,20-21H,2H2,1H3 RFRZSMIYYCXYNL-UHFFFAOYSA-N 348.806 348.03354 C=1(C(=CC(C=2N=NSC2C3=CC=C(C=C3)OCC)=C(C1)O)Cl)O Reaxys:19357826|PMID:23292439|PMID:22984537|PDBeChem:BZ8 chebi_ontology owl:Class CHEBI:83403 biolink:NamedThing monochlorobenzenes Any member of the class of chlorobenzenes containing a mono- or poly-substituted benzene ring in which only one substituent is chlorine. chebi589dcat7 chebi_ontology owl:Class CHEBI:121065 biolink:NamedThing N,N-bis(but-2-ynyl)-3-methoxy-4-(1-tetrazolyl)benzenesulfonamide chebi589dcat7 0 C16H17N5O3S InChI=1S/C16H17N5O3S/c1-4-6-10-20(11-7-5-2)25(22,23)14-8-9-15(16(12-14)24-3)21-13-17-18-19-21/h8-9,12-13H,10-11H2,1-3H3 UUTKTPGHPRSOMO-UHFFFAOYSA-N 359.405 359.10521 CC#CCN(CC#CC)S(=O)(=O)C1=CC(=C(C=C1)N2C=NN=N2)OC LINCS:LSM-32508 chebi_ontology owl:Class CHEBI:132707 biolink:NamedThing 5-oxobrucine A monoterpenoid indole alkaloid with formula C23H24N2O5, originallly isolated from the seeds of Strychnos nux-vomica. chebi589dcat7 2,3-dimethoxystrychnidine-10,18-dione 0 C23H24N2O5 InChI=1S/C23H24N2O5/c1-28-15-6-13-14(7-16(15)29-2)25-19(26)8-17-21-12-5-18-23(13,22(21)25)9-20(27)24(18)10-11(12)3-4-30-17/h3,6-7,12,17-18,21-22H,4-5,8-10H2,1-2H3/t12-,17-,18-,21-,22-,23+/m0/s1 KPEKABODQFNIAE-DNEHAUKLSA-N 408.448 408.16852 C1[C@@]2(N3C(C[C@@]42[C@]5(N(C=6C4=CC(=C(C6)OC)OC)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])=O)[H] Reaxys:22594459 chebi_ontology owl:Class CHEBI:77727 biolink:NamedThing delta-lactam A lactam in which the amide bond is contained within a six-membered ring, which includes the amide nitrogen and the carbonyl carbon. chebi589dcat7 delta-lactam|delta-lactams chebi_ontology owl:Class CHEBI:70729 biolink:NamedThing ceftaroline A cephalosporin that is the active metabolite of the prodrug ceftaroline fosamil. Used for the treatment of adults with acute bacterial skin and skin structure infections. chebi589dcat7 (6R,7R)-7-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(ethoxyimino)acetyl]amino}-3-{[4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl]sulfanyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate|PPI 0903M|T 91825|T-91825 0 C22H20N8O5S4 InChI=1S/C22H20N8O5S4/c1-3-35-27-13(16-26-21(23)39-28-16)17(31)25-14-18(32)30-15(20(33)34)12(9-36-19(14)30)38-22-24-11(8-37-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H3-,23,25,26,28,31,33,34)/b27-13-/t14-,19-/m1/s1 RGFBRLNVZCCMSV-BIRGHMBHSA-N 604.70500 604.04395 [H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(N)n1)C([O-])=O PMID:22903949|PMID:22764328|Reaxys:9532372|PMID:22354289|PMID:22903951|PMID:16048970|PMID:22357801|PMID:22330908|PMID:22491687|PMID:22547933|PMID:22903950|PMID:22903952|PMID:22467630|PMID:22796201|PMID:23023107|PMID:22294860|PMID:22869564|PMID:23070161|CAS:189345-04-8|PMID:22733066|PMID:22398650|PMID:23027193|PMID:22355258|PMID:22311935|PMID:22470115 chebi_ontology owl:Class CHEBI:23066 biolink:NamedThing cephalosporin A class of beta-lactam antibiotics differing from the penicillins in having a 6-membered, rather than a 5-membered, side ring. Although cephalosporins are among the most commonly used antibiotics in the treatment of routine infections, and their use is increasing over time, they can cause a range of hypersensitivity reactions, from mild, delayed-onset cutaneous reactions to life-threatening anaphylaxis in patients with immunoglobulin E (IgE)-mediated allergy. chebi589dcat7 Cephalosporin|cephalosphorin|cephalosporins|cephalosphorins 0 C7H5NO3SR2 183.18500 182.99901 [H][C@]12SCC([*])=C(N1C(=O)[C@H]2[*])C(O)=O CHEBI:3538 PMID:24269048|PMID:10069359|PMID:11936371|KEGG:C00875|Wikipedia:Cephalosporin|PMID:12833570|PMID:6762896|PMID:3320614|PMID:8426246 chebi_ontology owl:Class CHEBI:100025 biolink:NamedThing LSM-11404 chebi589dcat7 0 C31H38N4O6S InChI=1S/C31H38N4O6S/c1-19-15-35(20(2)17-36)31(37)29-28(25-13-9-10-14-26(25)34(29)6)24-12-8-7-11-23(24)18-40-27(19)16-33(5)42(38,39)30-21(3)32-41-22(30)4/h7-14,19-20,27,36H,15-18H2,1-6H3/t19-,20+,27-/m0/s1 HAVPCKYPPPKWEI-VKIDHGPPSA-N 594.724 594.25121 C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=C(ON=C4C)C)C5=CC=CC=C5N2C)[C@H](C)CO LINCS:LSM-11404 chebi_ontology owl:Class CHEBI:46867 biolink:NamedThing indolyl carboxylic acid chebi589dcat7 indolyl carboxylic acids chebi_ontology owl:Class CHEBI:167305 biolink:NamedThing bisphenol A sulfate An aryl sulfate that is bisphenol A in which of the hydroxy groups is substituted by a sulfooxy group. It is a metabolite of bisphenol A that is excreted in human urine. chebi589dcat7 bisphenol A monosulfate|{4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl}oxidanesulfonic acid|bispenol A sulphate|bisphenol A hydrogen sulfate|4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl hydrogen sulfate 0 C15H16O5S InChI=1S/C15H16O5S/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(10-6-12)20-21(17,18)19/h3-10,16H,1-2H3,(H,17,18,19) DOJJVTGTRZSDLJ-UHFFFAOYSA-N 308.350 308.07184 CC(C)(C1=CC=C(O)C=C1)C1=CC=C(OS(O)(=O)=O)C=C1 PMID:12206822|PMID:12860056|PMID:27586167|PMID:16931338 chebi_ontology owl:Class CHEBI:133924 biolink:NamedThing piperazine adipate A piperazinium salt obtained by combining equimolar amounts of piperazine and adipic acid. chebi589dcat7 hexanedioic acid - piperazine (1:1)|hexanedioic acid--piperazine (1/1)|piperazinium hexanedioate|piperazinium adipate|piperazine-1,4-diium hexanedioate 0 C6H10O4.C4H10N2|C10H20N2O4 InChI=1S/C6H10O4.C4H10N2/c7-5(8)3-1-2-4-6(9)10;1-2-6-4-3-5-1/h1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2 BVEGEKOBSPXUJS-UHFFFAOYSA-N 232.277 232.14231 C(CCC(=O)O)CC(O)=O.C1CNCCN1 DrugBank:DB00592|PMID:7810393|PMID:13755488|PMID:5099080|PMID:3617427|PMID:4943620|PMID:7196575|PMID:5731150|PMID:1785436|Chemspider:8565|PMID:5799875|PMID:14461030|PMID:3445963|KEGG:C13811|PMID:1214519|CAS:142-88-1|PMID:7886923|PMID:13951653|PMID:12913476|PMID:4688826|PMID:3543669|PMID:14308929|PMID:5113708|Reaxys:3740365|PMID:5131926|KEGG:D02145|PMID:435142|PMID:13697874|PMID:13876217 chebi_ontology owl:Class CHEBI:46849 biolink:NamedThing piperazinium salt chebi589dcat7 piperazinium salts chebi_ontology owl:Class CHEBI:83131 biolink:NamedThing syn-(1S,4R,9S)-isopyrazam A 3-(difluoromethyl)-N-(9-isopropyl-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl)-1-methylpyrazole-4-carboxamide that is the syn-(1S,4R,9S)-diastereomer of isopyrazam. chebi589dcat7 3-(difluoromethyl)-N-[(1S,4R,9S)-9-isopropyl-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl]-1-methyl-1H-pyrazole-4-carboxamide 0 C20H23F2N3O InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26)/t12-,13-,16+/m1/s1 XTDZGXBTXBEZDN-IOASZLSFSA-N 359.41290 359.18092 CC(C)[C@H]1[C@@H]2CC[C@H]1c1c2cccc1NC(=O)c1cn(C)nc1C(F)F Reaxys:11337570 chebi_ontology owl:Class CHEBI:83128 biolink:NamedThing 3-(difluoromethyl)-N-(9-isopropyl-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl)-1-methylpyrazole-4-carboxamide An aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 9-isopropyl-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-amine. chebi589dcat7 3-(difluoromethyl)-N-(9-isopropyl-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl)-1-methyl-1H-pyrazole-4-carboxamide 0 C20H23F2N3O InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26) XTDZGXBTXBEZDN-UHFFFAOYSA-N 359.41290 359.18092 CC(C)C1C2CCC1c1c2cccc1NC(=O)c1cn(C)nc1C(F)F PPDB:1449 chebi_ontology owl:Class CHEBI:58968 biolink:NamedThing (E)-4-hydroxynon-2-enal The E (trans) stereoisomer of 4-hydroxynon-2-enal; it is the primary alpha,beta-unsaturated hydroxyalkenal produced by lipid peroxidation in cells. chebi589dcat7 trans-4-Hydroxy-2-nonenal|4-Hydroxy-2,3-trans-nonenal|(E)-4-hydroxy-2-nonenal|HNE|4-hydroxynonenal|(E)-4-hydroxynon-2-enal|(2E)-4-hydroxynon-2-enal 0 C9H16O2 InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+ JVJFIQYAHPMBBX-FNORWQNLSA-N 156.22210 156.11503 [H]C(=O)\C=C\C(O)CCCCC PMID:16603628|LIPID_MAPS_instance:LMFA06000051|PMID:26800898|PMID:23543734|PMID:17189262|CAS:18286-49-2 chebi_ontology owl:Class CHEBI:32585 biolink:NamedThing 4-hydroxynon-2-enal An enal consisting of non-2-ene having an oxo group at the 1-position and a hydroxy group at the 4-position. chebi589dcat7 HNE|4-Hydroxy-2-nonenal|4-HNE|4-Hydroxy-2,3-nonenal|4-Hydroxynonenal|4-hydroxynon-2-enal 0 C9H16O2 InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3 JVJFIQYAHPMBBX-UHFFFAOYSA-N 156.22210 156.11503 [H]C(=CC=O)C(O)CCCCC Wikipedia:4-Hydroxynonenal|CAS:29343-52-0|LINCS:LSM-4344 chebi_ontology owl:Class CHEBI:109083 biolink:NamedThing 2-[[(4-chlorophenyl)thio]methyl]-5-methylimidazo[1,2-a]pyridine chebi589dcat7 0 C15H13ClN2S InChI=1S/C15H13ClN2S/c1-11-3-2-4-15-17-13(9-18(11)15)10-19-14-7-5-12(16)6-8-14/h2-9H,10H2,1H3 LCWVNAWOVHXFSG-UHFFFAOYSA-N 288.797 288.04880 CC1=CC=CC2=NC(=CN12)CSC3=CC=C(C=C3)Cl LINCS:LSM-20481 chebi_ontology owl:Class CHEBI:46908 biolink:NamedThing imidazopyridine chebi589dcat7 imidazopyridines chebi_ontology owl:Class CHEBI:122174 biolink:NamedThing 4-(4-tert-butylphenoxy)-5-methoxy-2-phenylpyrimidine chebi589dcat7 0 C21H22N2O2 InChI=1S/C21H22N2O2/c1-21(2,3)16-10-12-17(13-11-16)25-20-18(24-4)14-22-19(23-20)15-8-6-5-7-9-15/h5-14H,1-4H3 UVTPQMAVSUAXIZ-UHFFFAOYSA-N 334.412 334.16813 CC(C)(C)C1=CC=C(C=C1)OC2=NC(=NC=C2OC)C3=CC=CC=C3 LINCS:LSM-33617 chebi_ontology owl:Class CHEBI:100597 biolink:NamedThing LSM-11971 chebi589dcat7 0 C29H39N3O4 InChI=1S/C29H39N3O4/c1-20-16-32(21(2)18-33)28(34)25-13-8-7-12-24(25)23-11-6-5-10-22(23)19-36-27(20)17-31(4)29(35)26-14-9-15-30(26)3/h5-8,10-13,20-21,26-27,33H,9,14-19H2,1-4H3/t20-,21+,26-,27+/m1/s1 PIMBJQHAALXIRA-GOFZDKTCSA-N 493.639 493.29406 C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@H]4CCCN4C)[C@@H](C)CO LINCS:LSM-11971 chebi_ontology owl:Class CHEBI:26273 biolink:NamedThing proline derivative An amino acid derivative resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of proline by a heteroatom. The definition normally excludes peptides containing proline residues. chebi589dcat7 proline derivatives chebi_ontology owl:Class CHEBI:61404 biolink:NamedThing dATP(4-) A 2'-deoxyribonucleoside 5'-triphosphate(4-) that is the tetraanion of 2'-deoxyadenosine 5'-triphosphate (dATP), arising from deprotonation of the four triphosphate OH groups; major species at pH 7.3. chebi589dcat7 2'-deoxyadenosine 5'-triphosphate tetraanion|dATP|2'-deoxy-5'-O-({[(phosphonatooxy)phosphinato]oxy}phosphinato)adenosine|2'-deoxyadenosine 5'-triphosphate|dATP tetraanion|2'-deoxyadenosine 5'-triphosphate(4-) -4 C10H12N5O12P3 InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/p-4/t5-,6+,7+/m0/s1 SUYVUBYJARFZHO-RRKCRQDMSA-J 487.14990 486.97173 Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1 Reaxys:5788808|MetaCyc:DATP chebi_ontology owl:Class CHEBI:61560 biolink:NamedThing 2'-deoxyribonucleoside 5'-triphosphate(4-) A 2'-deoxyribonucleoside triphosphate oxoanion being the tetraanion formed by global deprotonation of the triphosphate group. chebi589dcat7 a 2'-deoxyribonucleoside 5'-triphosphate|deoxyribonucleoside triphosphate(4-)|dNTP(4-) -4 C5H8O12P3R 353.031 352.92286 [C@H]1([C@H](C[C@@H](O1)*)O)COP(OP(OP(=O)([O-])[O-])(=O)[O-])(=O)[O-] chebi_ontology owl:Class CHEBI:1088 biolink:NamedThing 2-deoxystreptamine 4-phosphate chebi589dcat7 2-Deoxystreptamine 4-phosphate 0 C6H15N2O6P InChI=1S/C6H15N2O6P/c7-2-1-3(8)6(5(10)4(2)9)14-15(11,12)13/h2-6,9-10H,1,7-8H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1 UBXDUQZBZKTGSW-FPRJBGLDSA-N 242.167 242.06677 N[C@@H]1C[C@H](N)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O KEGG:C03980 chebi_ontology owl:Class CHEBI:26613 biolink:NamedThing scyllo-inositol phosphate chebi589dcat7 scyllo-inositol phosphates chebi_ontology owl:Class CHEBI:27641 biolink:NamedThing cycloheximide A dicarboximide that is 4-(2-hydroxyethyl)piperidine-2,6-dione in which one of the hydrogens attached to the carbon bearing the hydroxy group is replaced by a 3,5-dimethyl-2-oxocyclohexyl group. It is an antibiotic produced by the bacterium Streptomyces griseus. chebi589dcat7 cycloheximide|naramycin A|Cycloheximide|3-((R)-2-((1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl)-2-hydroxyethyl)glutarimide|cicloheximide|naramycin|cicloheximida|4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione|Zykloheximid|cicloheximidum|Cycloheximid 0 C15H23NO4 InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1 YPHMISFOHDHNIV-FSZOTQKASA-N 281.352 281.16271 [H][C@]1(C[C@@H](C)C[C@H](C)C1=O)[C@H](O)CC1CC(=O)NC(=O)C1 CHEBI:23484|CHEBI:4015 PMID:16659174|Reaxys:88868|PMID:30154175|PMID:32299921|Wikipedia:Cycloheximide|PMID:33101237|PMID:27192630|KEGG:D03625|KEGG:C06685|PMID:30916348|PMID:26715760|CAS:66-81-9|LINCS:LSM-2791|PPDB:1680|PMID:11972861|KNApSAcK:C00047211|Beilstein:88868|PMID:25209664|PDBeChem:3HE|PMID:27665925 chebi_ontology owl:Class CHEBI:51917 biolink:NamedThing formamidines Amidines with the general formula R(1)N=CHNR(2)R(3) (R(1), R(2), R(3) can be H). chebi589dcat7 0 CHN2R3 41.03200 41.01397 [H]C(=N[*])N([*])[*] chebi_ontology owl:Class CHEBI:35359 biolink:NamedThing carboxamidine Compounds having the structure RC(=NR)NR2. The term is used as a suffix in systematic nomenclature to denote the -C(=NH)NH2 group including its carbon atom. chebi589dcat7 Amidines|carboxamidines KEGG:C06060 chebi_ontology owl:Class CHEBI:60466 biolink:NamedThing peptide zwitterion Zwitterionic form of any peptide where, in general, the amino terminus is positively charged and the carboxy terminus is negatively charged. chebi589dcat7 peptide zwitterions 0 C2H4NO2R(C2H2NOR)n chebi_ontology owl:Class CHEBI:65518 biolink:NamedThing brasiliquinone C A carbopolycyclic compound that is 3,4-dihydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 6 and 8 and an ethyl group at position 3 (the S stereoisomer). It is isolated from the culture broth of Nocardia brasiliensis and exhibits antibacterial activity against Gram-positive bacteria. It is also active against the multiple drug-resistant P388/ADR tumour cells. chebi589dcat7 (3S)-3-ethyl-6-hydroxy-8-methoxy-3,4-dihydrotetraphene-1,7,12(2H)-trione 0 C21H18O5 InChI=1S/C21H18O5/c1-3-10-7-11-9-14(23)18-19(16(11)13(22)8-10)20(24)12-5-4-6-15(26-2)17(12)21(18)25/h4-6,9-10,23H,3,7-8H2,1-2H3/t10-/m0/s1 JCMDNBJXOUWFMR-JTQLQIEISA-N 350.36460 350.11542 CC[C@@H]1CC(=O)c2c(C1)cc(O)c1C(=O)c3c(OC)cccc3C(=O)c21 Chemspider:8648465|Reaxys:7544861|PMID:9066761 chebi_ontology owl:Class CHEBI:35294 biolink:NamedThing carbopolycyclic compound A polyclic compound in which all of the ring members are carbon atoms. chebi589dcat7 carbopolycyclic compounds chebi_ontology owl:Class CHEBI:83656 biolink:NamedThing luminespib A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-(2,4-dihydroxy-5-isopropylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxylic acid with the amino group of ethylamine. chebi589dcat7 5-(2,4-dihydroxy-5-isopropylphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide|NVP-AUY922 0 C26H31N3O5 InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32) NDAZATDQFDPQBD-UHFFFAOYSA-N 465.54140 465.22637 CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O CAS:747412-49-3|PMID:23493311|PMID:24796583|PMID:23016912|PMID:23196876|PMID:24090817|PMID:25072314|PMID:25085789|PMID:22810956|PMID:22619113|PMID:23340178|PMID:22286776|Reaxys:12046798|Wikipedia:NVP-AUY922|PMID:24551261|PMID:23356405|PMID:22523597|PMID:25027745|PMID:22753713|PMID:23064324|PMID:25263741 chebi_ontology owl:Class CHEBI:61072 biolink:NamedThing 8-bromo-2'-deoxyguanosine An organobromine compound comprising 2'-deoxyguanosine having a bromo substituent at position 8 of the guanine ring system. chebi589dcat7 8-bromo-2'-deoxyguanosine|8-bromo-2'-dG|8-Br-2'-dG 0 C10H12BrN5O4 InChI=1S/C10H12BrN5O4/c11-9-13-6-7(14-10(12)15-8(6)19)16(9)5-1-3(18)4(2-17)20-5/h3-5,17-18H,1-2H2,(H3,12,14,15,19)/t3-,4+,5+/m0/s1 MKDXZFVCXWXGBQ-VPENINKCSA-N 346.13700 345.00727 Nc1nc2n([C@H]3C[C@H](O)[C@@H](CO)O3)c(Br)nc2c(=O)[nH]1 PMID:3861870|PMID:11393401|PMID:20081197|Reaxys:572239|PMID:15686914|PMID:10937723 chebi_ontology owl:Class CHEBI:24458 biolink:NamedThing guanosines Any purine ribonucleoside that is a derivative of guanosine. chebi589dcat7 chebi_ontology owl:Class CHEBI:2255 biolink:NamedThing 7beta-aminocephalosporanic acid The alpha,beta-unsaturated monocarboxylic acid that is the active nucleus for the synthesis of cephalosporins and intermediates. chebi589dcat7 7-ACA|7-Aminocephalosporanic acid|7-Aminocephalosporinic acid|3-acetoxymethyl-7beta-amino-3,4-didehydrocepham-4-carboxylic acid|(6R,7R)-3-(acetoxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|(7R)-7-Aminocephalosporanate 0 C10H12N2O5S InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1 HSHGZXNAXBPPDL-HZGVNTEJSA-N 272.280 272.04669 N12[C@@]([C@@H](C1=O)N)(SCC(=C2C(O)=O)COC(C)=O)[H] PDBeChem:4KR|Beilstein:8919572|PMID:1384868|PMID:24003232|CAS:957-68-6|LINCS:LSM-5737|KEGG:C07756|Reaxys:622638 chebi_ontology owl:Class CHEBI:58178 biolink:NamedThing 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) An organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1-phosphatidyl-1D-myo-inositol-4-phosphate; major species at pH 7.3. chebi589dcat7 1-(3-sn-phosphatidyl)-1D-myo-inositol 4-phosphate|1-phosphatidyl-1D-myo-inositol-4-phosphate|1-phosphatidyl-1D-myo-inositol-4-phosphate trianion|phosphatidylinositol-4-phosphate trianion|(2R)-2,3-bis(alkanoyloxy)propyl (1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonatooxy)cyclohexyl phosphate|phosphatidylinositol-4-phosphate(3-)|a 1,2-diacyl-sn-glycero-3-phospho-(1D-myo-inositol 4-phosphate)|phosphatidylinositol-4-phosphate -3 C11H15O16P2R2 465.175 464.98353 [H][C@@](COC([*])=O)(COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC([*])=O CHEBI:61083 chebi_ontology owl:Class CHEBI:147334 biolink:NamedThing 1-phosphatidyl-1D-myo-inositol anion derivative A phosphatidylinositol anion where the inositol is either not phosphorylated or phosphorylated at position 4 and/or position 5; major species at pH 7.3. chebi589dcat7 a 1,2-diacyl-sn-glycero-3-phospho-1D-myo-inositol derivative|1,2-diacyl-sn-glycero-3-phospho-1D-myo-inositol anion derivative -1 C11H14O13PR4 385.195 385.01720 [C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O*)O*)O)O)OP(OC[C@@H](COC(=O)*)OC(=O)*)(=O)[O-])O chebi_ontology owl:Class CHEBI:65618 biolink:NamedThing chloropeptin I A heterodetic cyclic peptide consisting of N-acylated trytophan, 3,5-dichloro-4-hydroxyphenylglycine, 4-hydroxyphenylglycine, 3,5-dichloro-4-hydroxyphenylglycyl, tyrosine and 4-hydroxyphenylglycine residues joined in sequence and in which the side-chain of the central 4-hydroxyphenylglycine residue is attached to the side-chain of the tryptophan via a C3-C7 bond and to the side-chain of the tyrosine via an ether bond from C5. It is isolated from the culture broth of Streptomyces and has anti-HIV-1 activity. chebi589dcat7 (2S)-2-(((21S,27S,18R,24R,30R)-14,20,23,26,29-pentaaza-21,27-bis(3,5-dichloro-4-hydroxyphenyl)-18-(2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetylamino)-37-hydroxy-29-methyl-2-oxa-19,22,25,28-tetraoxohexacyclo(30.2.2.1(3,7).0(5,24).0(8,13).0(12,16))heptatriaconta-1(34),3,5,7(37),8,10,12,15,32,35-decaen-30-yl)carbonylamino)-2-(4-hydroxyphenyl)acetic acid 0 C61H45Cl6N7O15 InChI=1S/C61H45Cl6N7O15/c1-74-43(56(82)73-48(61(87)88)25-7-9-31(75)10-8-25)13-24-5-11-32(12-6-24)89-44-22-26-14-35(51(44)77)34-4-2-3-33-30(23-68-49(33)34)21-42(69-59(85)50(76)29-19-40(66)54(80)41(67)20-29)55(81)70-46(27-15-36(62)52(78)37(63)16-27)57(83)71-45(26)58(84)72-47(60(74)86)28-17-38(64)53(79)39(65)18-28/h2-12,14-20,22-23,42-43,45-48,68,75,77-80H,13,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t42-,43+,45-,46-,47-,48-/m1/s1 FRRCHJPQSWYJSH-OZICGBTHSA-N 1328.76600 1325.11048 [H][C@]1(Cc2ccc(Oc3cc4cc(c3O)-c3cccc5c(C[C@@H](NC(=O)C(=O)c6cc(Cl)c(O)c(Cl)c6)C(=O)N[C@@H](C(=O)N[C@@]4([H])C(=O)N[C@@H](C(=O)N1C)c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1)c[nH]c35)cc2)C(=O)N[C@@H](C(O)=O)c1ccc(O)cc1 Reaxys:7913225|CAS:160219-64-7|PMID:9066768 chebi_ontology owl:Class CHEBI:32066 biolink:NamedThing Prothionamide chebi589dcat7 Prothionamide|prothionamide|2-Propylisonicotinylthioamide|2-Propylthioisonicotinamide|protionamid 0 C9H12N2S InChI=1S/C9H12N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6H,2-3H2,1H3,(H2,10,12) VRDIULHPQTYCLN-UHFFFAOYSA-N 180.271 180.07212 CCCC1=NC=CC(=C1)C(=S)N CHEBI:93717 CAS:14222-60-7|Drug_Central:2314|KEGG:D01195|LINCS:LSM-4210 chebi_ontology owl:Class CHEBI:130488 biolink:NamedThing N-[[(2S,3R,4S)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]-2-pyridinecarboxamide chebi589dcat7 0 C20H23N3O4 InChI=1S/C20H23N3O4/c1-27-13-18(25)23-16(11-22-20(26)15-9-5-6-10-21-15)19(17(23)12-24)14-7-3-2-4-8-14/h2-10,16-17,19,24H,11-13H2,1H3,(H,22,26)/t16-,17-,19-/m1/s1 GTTXVUOBMUATPQ-ZHALLVOQSA-N 369.415 369.16886 COCC(=O)N1[C@@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=CC=N3 LINCS:LSM-42037 chebi_ontology owl:Class CHEBI:170696 biolink:NamedThing PC(15:0/20:2(11Z,14Z)) chebi589dcat7 [(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate 0 C43H82NO8P InChI=1S/C43H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h14,16,20-21,41H,6-13,15,17-19,22-40H2,1-5H3/b16-14-,21-20-/t41-/m1/s1 XSSUJRSOHXBICQ-GPDPEMMZSA-N 772.102 771.57781 P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCC)([O-])=O LIPID_MAPS_instance:LMGP01011422|HMDB:HMDB0007946|Chemspider:24766621 chebi_ontology owl:Class CHEBI:57643 biolink:NamedThing 1,2-diacyl-sn-glycero-3-phosphocholine The conjugate base of a 1,2-diacyl-sn-glycero-3-phosphocholine compound formed by deprotonation of the phosphate OH group. chebi589dcat7 1,2-diacyl-sn-glycero-3-phosphocholine betaine|lecithin|a 1,2-diacyl-sn-glycero-3-phosphocholine|3-sn-phosphatidylcholines|3-sn-phosphatidylcholine|Phosphatidylcholine|Diacyl PC|PC|1,2-diacyl-sn-glycero-3-phosphocholines 0 C10H18NO8PR2 311.226 311.07700 [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)([O-])=O CHEBI:59796|CHEBI:64613 LIPID_MAPS_instance:LMGP01010000 chebi_ontology owl:Class CHEBI:123633 biolink:NamedThing N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide chebi589dcat7 0 C28H43N5O5S InChI=1S/C28H43N5O5S/c1-20-14-33(21(2)18-34)28(35)13-23-12-24(30-39(36,37)27-17-32(4)19-29-27)10-11-25(23)38-26(20)16-31(3)15-22-8-6-5-7-9-22/h10-12,17,19-22,26,30,34H,5-9,13-16,18H2,1-4H3/t20-,21-,26-/m0/s1 ADGXMFNBEDKQBJ-WOVHNISZSA-N 561.739 561.29849 C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO LINCS:LSM-35075 chebi_ontology owl:Class CHEBI:130432 biolink:NamedThing (2R)-2-[(4S,5S)-8-(1-cyclohexenyl)-5-[[cyclopentylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol chebi589dcat7 0 C27H42N2O4S InChI=1S/C27H42N2O4S/c1-20-16-29(21(2)19-30)34(31,32)27-14-13-24(23-11-5-4-6-12-23)15-25(27)33-26(20)18-28(3)17-22-9-7-8-10-22/h11,13-15,20-22,26,30H,4-10,12,16-19H2,1-3H3/t20-,21+,26+/m0/s1 HXWMLPVQOJFMRY-LZCXECNNSA-N 490.700 490.28653 C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4CCCC4)[C@H](C)CO LINCS:LSM-41981 chebi_ontology owl:Class CHEBI:5735 biolink:NamedThing Histone L-arginine chebi589dcat7 Histone-arginine|Histone L-arginine 0 C7H13N5O2R2 199.211 199.10692 NC(=N)NCCC[C@H](NC([*])=O)C(=O)N[*] KEGG:C05206 chebi_ontology owl:Class CHEBI:48477 biolink:NamedThing methyl N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-methylalaninate A non-proteinogenic amino acid derivative that is the methyl ester of N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-methylalanine. chebi589dcat7 methyl 2-[(2,6-dichlorobenzyl)(methyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoate|methyl N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-N-methylalaninate 0 C27H22Cl4N2O2 InChI=1S/C27H22Cl4N2O2/c1-33(15-18-19(28)5-3-6-20(18)29)25(27(34)35-2)14-16-9-11-23-17(13-16)10-12-24(32-23)26-21(30)7-4-8-22(26)31/h3-13,25H,14-15H2,1-2H3 NSZLNWDQQOHFKP-UHFFFAOYSA-N 548.28800 546.04354 COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)N(C)Cc1c(Cl)cccc1Cl Patent:EP1870402 chebi_ontology owl:Class CHEBI:50996 biolink:NamedThing tertiary amino compound A compound formally derived from ammonia by replacing three hydrogen atoms by organyl groups. chebi589dcat7 tertiary amino compounds chebi_ontology owl:Class CHEBI:172765 biolink:NamedThing 7,8-Dehydroastaxanthianthin chebi589dcat7 6-hydroxy-3-[(1E,3E,5E,7Z,9E,11E,13E,15Z)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one 0 C40H50O4 InChI=1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-21,23,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,27-15-,28-16+,29-19+,30-20- BZQRJBLJDFPOBX-FOERLQQGSA-N 594.836 594.37091 OC1CC(C(=C(C1=O)C)\C=C\C(\C)=C\C=C\C(\C)=C/C=C/C=C(/C=C/C=C(\C#CC=2C(CC(O)C(=O)C2C)(C)C)/C)\C)(C)C HMDB:HMDB0036872|Chemspider:35014286 chebi_ontology owl:Class CHEBI:36615 biolink:NamedThing triterpenoid Any terpenoid derived from a triterpene. The term includes compounds in which the C30 skeleton of the parent triterpene has been rearranged or modified by the removal of one or more skeletal atoms (generally methyl groups). chebi589dcat7 Triterpenoid|triterpenoides|triterpenoids CHEBI:27151|CHEBI:9748 KEGG:C06085 chebi_ontology owl:Class CHEBI:169073 biolink:NamedThing 3',4',5,7,8-Pentamethoxyflavanone chebi589dcat7 2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-2,3-dihydrochromen-4-one 0 C20H22O7 InChI=1S/C20H22O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(24-3)10-17(25-4)19(26-5)20(18)27-14/h6-8,10,14H,9H2,1-5H3 KDAYBJYBUBBFCG-UHFFFAOYSA-N 374.389 374.13655 O1C(CC(=O)C2=C1C(OC)=C(OC)C=C2OC)C3=CC(OC)=C(OC)C=C3 HMDB:HMDB0032869|Chemspider:35013511 chebi_ontology owl:Class CHEBI:64019 biolink:NamedThing 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol] A member of the class of chromanes that is 2,2'-iminodiethanol in which one hydrogen attached to each hydroxy-bearing carbon is replaced by a 6-fluorochroman-2-yl group. chebi589dcat7 alpha,alpha'-(iminobismethylene)bis-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol)|alpha,alpha'-(iminodimethylene)bis-(6-fluoro-2-chromanmethanol)|1,1'-bis(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2,2'-iminodiethanol|2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol]|1,1'-[bis(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)]-2,2'-iminodiethanol 0 C22H25F2NO4 InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2 KOHIRBRYDXPAMZ-UHFFFAOYSA-N 405.43500 405.17516 OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1 Reaxys:8729344|CAS:99200-09-6 chebi_ontology owl:Class CHEBI:23230 biolink:NamedThing chromanes chebi589dcat7 chebi_ontology owl:Class CHEBI:140462 biolink:NamedThing 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacetyl-sn-glycerol A 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both acetyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae. chebi589dcat7 3-O-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-di-O-acetyl-sn-glycerol|3-O-[beta-D-Glc-(1->6)-beta-D-Gal]-1,2-di-O-acetyl-sn-glycerol|1,2-diacetyl-3-[beta-D-glucosyl-(1->6)-beta-D-galactosyl]-sn-glycerol|1,2-di-O-acetyl-3-O-[beta-D-glucopyranosyl-(1"->6')-beta-D-galactopyranosyl]-sn-glycerol|1,2-diacetyl-3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-sn-glycerol|betaGGL-C2|3-[beta-D-glucosyl-(1->6)-beta-D-galactosyl]-1,2-diacetyl-sn-glycerol|3-[beta-D-Glc-(1->6)-beta-D-Gal]-1,2-diacetyl-sn-glycerol|3-[beta-D-Glcp-(1->6)-beta-D-Galp]-1,2-diacetyl-sn-glycerol|3-O-[beta-D-Glcp-(1->6)-beta-D-Galp]-1,2-di-O-acetyl-sn-glycerol|3-O-[beta-D-glucopyranosyl-(1"->6')-beta-D-galactopyranosyl]-1,2-di-O-acetyl-sn-glycerol|1,2-di-O-acetyl-3-O-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-sn-glycerol|(2S)-3-[(6-O-beta-D-glucopyranosyl-beta-D-galactopyranosyl)oxy]propane-1,2-diyl diacetate 0 C19H32O15 InChI=1S/C19H32O15/c1-7(21)29-4-9(32-8(2)22)5-30-18-17(28)15(26)13(24)11(34-18)6-31-19-16(27)14(25)12(23)10(3-20)33-19/h9-20,23-28H,3-6H2,1-2H3/t9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-/m1/s1 ZDJYIEFNPSASNU-RVYZIQGJSA-N 500.449 500.17412 [C@@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@@H](COC(=O)C)OC(C)=O)CO[C@H]2[C@H](O)[C@@H](O)[C@@H]([C@H](O2)CO)O PMID:29373272|Reaxys:32359271 chebi_ontology owl:Class CHEBI:137667 biolink:NamedThing 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol A glycosylglycerol derivative in which the glycosyl moiety is beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl attached at O-3, with O-1 and O-2 both acylated. chebi589dcat7 3-O-[beta-D-glucosyl-(1->6)-beta-D-galactosyl]-1,2-di-O-acyl-sn-glycerol|3-[beta-D-Glcp-(1->6)-beta-D-Galp]-1,2-diacyl-sn-glycerol|3-O-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-di-O-acyl-sn-glycerol|1,2-di-O-acyl-3-O-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-sn-glycerol|a 1,2-diacyl-3-O-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-sn-glycerol|3-[beta-D-Glc-(1->6)-beta-D-Gal]-1,2-diacyl-sn-glycerol|3-O-[beta-D-Glcp-(1->6)-beta-D-Galp]-1,2-di-O-acyl-sn-glycerol|3-[beta-D-glucosyl-(1->6)-beta-D-galactosyl]-1,2-diacyl-sn-glycerol 0 C17H26O15R2 470.380 470.12717 [C@@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@@H](COC(=O)*)OC(*)=O)CO[C@]2([C@H](O)[C@@H](O)[C@@H]([C@H](O2)CO)O)[H] PMID:17697098 chebi_ontology owl:Class CHEBI:103352 biolink:NamedThing 4,4,4-trifluoro-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide chebi589dcat7 0 C30H47F3N4O6 InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)36(6)17-26-20(3)16-37(21(4)18-38)28(40)24-15-23(35-27(39)12-13-30(31,32)33)10-11-25(24)43-22(5)9-7-8-14-42-26/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H,34,41)(H,35,39)/t20-,21-,22-,26+/m0/s1 WCMOVSVGEGOMDB-OYSWMMLKSA-N 616.714 616.34477 C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C LINCS:LSM-14696 chebi_ontology owl:Class CHEBI:161172 biolink:NamedThing Cys-Asn-Phe chebi589dcat7 (2S)-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid 0 C16H22N4O5S InChI=1S/C16H22N4O5S/c17-10(8-26)14(22)19-11(7-13(18)21)15(23)20-12(16(24)25)6-9-4-2-1-3-5-9/h1-5,10-12,26H,6-8,17H2,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t10-,11-,12-/m0/s1 SFUUYRSAJPWTGO-SRVKXCTJSA-N 382.440 382.13109 SC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)CC(=O)N chebi_ontology owl:Class CHEBI:164235 biolink:NamedThing His-Arg-Asp chebi589dcat7 (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid 0 C16H26N8O6 InChI=1S/C16H26N8O6/c17-9(4-8-6-20-7-22-8)13(27)23-10(2-1-3-21-16(18)19)14(28)24-11(15(29)30)5-12(25)26/h6-7,9-11H,1-5,17H2,(H,20,22)(H,23,27)(H,24,28)(H,25,26)(H,29,30)(H4,18,19,21)/t9-,10-,11-/m0/s1 SVHKVHBPTOMLTO-DCAQKATOSA-N 426.434 426.19753 O=C(N[C@@H](CC(O)=O)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC=1NC=NC1)CCCN=C(N)N chebi_ontology owl:Class CHEBI:174801 biolink:NamedThing Mammea B/AC chebi589dcat7 6-butanoyl-5,7-dihydroxy-8-(3-methylbut-2-enyl)-4-propylchromen-2-one 0 C21H26O5 InChI=1S/C21H26O5/c1-5-7-13-11-16(23)26-21-14(10-9-12(3)4)19(24)18(15(22)8-6-2)20(25)17(13)21/h9,11,24-25H,5-8,10H2,1-4H3 HDHKEYMZRICGLG-UHFFFAOYSA-N 358.434 358.17802 O1C2=C(C(CCC)=CC1=O)C(O)=C(C(O)=C2CC=C(C)C)C(=O)CCC HMDB:HMDB0034275|Chemspider:23333296 chebi_ontology owl:Class CHEBI:37912 biolink:NamedThing hydroxycoumarin Any coumarin carrying at least one hydroxy substituent. chebi589dcat7 hydroxycoumarins CHEBI:24692|CHEBI:24691 chebi_ontology owl:Class CHEBI:65973 biolink:NamedThing glochierioside A A triterpenoid saponin that is 3beta,16beta,28-trihydroxyolean-12-ene substituted by a beta-benzoyloxy group at position 22 and a 3-O-(beta-D-glucopyranosyl)-alpha-L-arabinopyranosyl group at position 3 via a glycosidic linkage. Isolated from Glochidion eriocarpum, it exhibits cytotoxicity against human cancer cell lines. chebi589dcat7 22beta-benzoyloxy-3beta,16beta,28-trihydroxyolean-12-ene 3-O-[beta-D-glucopyranosyl-(1->3)-alpha-L-arabinopyranoside]|(3beta,16beta,22beta)-3-{[3-O-(beta-D-glucopyranosyl)-alpha-L-arabinopyranosyl]oxy}-16,28-dihydroxyolean-12-en-22-yl benzoate 0 C48H72O14 InChI=1S/C48H72O14/c1-43(2)19-27-26-13-14-31-45(5)17-16-33(61-41-38(56)39(28(51)23-58-41)62-42-37(55)36(54)35(53)29(22-49)59-42)44(3,4)30(45)15-18-46(31,6)47(26,7)20-32(52)48(27,24-50)34(21-43)60-40(57)25-11-9-8-10-12-25/h8-13,27-39,41-42,49-56H,14-24H2,1-7H3/t27-,28-,29+,30-,31+,32-,33-,34+,35+,36-,37+,38+,39-,41-,42-,45-,46+,47+,48-/m0/s1 GRNFGBBADZIGAQ-IJBRHCHSSA-N 873.07690 872.49221 [H][C@]1(OC[C@H](O)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)C[C@@H](OC(=O)c5ccccc5)[C@]4(CO)[C@@H](O)C[C@@]32C)C1(C)C Reaxys:19204940|PMID:19122328 chebi_ontology owl:Class CHEBI:25872 biolink:NamedThing pentacyclic triterpenoid chebi589dcat7 pentacyclic triterpenoids chebi_ontology owl:Class CHEBI:129876 biolink:NamedThing LSM-41427 chebi589dcat7 0 C25H28N2O3 InChI=1S/C25H28N2O3/c1-3-8-18-11-13-19(14-12-18)23-21(15-28)27(22(29)4-2)25(23)16-26(17-25)24(30)20-9-6-5-7-10-20/h3,5-14,21,23,28H,4,15-17H2,1-2H3/t21-,23+/m0/s1 PXRWFIGLNIQOHC-JTHBVZDNSA-N 404.502 404.20999 CCC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3=CC=CC=C3)C4=CC=C(C=C4)C=CC)CO LINCS:LSM-41427 chebi_ontology owl:Class CHEBI:67837 biolink:NamedThing ent-4beta,10alpha-dihydroxyaromadendrane chebi589dcat7 (1aS,4S,4aS,7R,7aR,7bS)-1,1,4,7-Tetramethyldecahydro-1H-cyclopropa[e]azulene-4,7-diol 0 C15H26O2 InChI=1S/C15H26O2/c1-13(2)9-5-7-14(3,16)10-6-8-15(4,17)12(10)11(9)13/h9-12,16-17H,5-8H2,1-4H3/t9-,10-,11-,12-,14-,15+/m0/s1 DWNPMJOWAWGIMM-KPRRGPHJSA-N 238.36570 238.19328 [H][C@]12CC[C@@](C)(O)[C@]1([H])[C@]1([H])[C@]([H])(CC[C@]2(C)O)C1(C)C PMID:21384863 chebi_ontology owl:Class CHEBI:26658 biolink:NamedThing sesquiterpenoid Any terpenoid derived from a sesquiterpene. The term includes compounds in which the C15 skeleton of the parent sesquiterpene has been rearranged or modified by the removal of one or more skeletal atoms (generally methyl groups). chebi589dcat7 sesquiterpenoides|sesquiterpenoids LIPID_MAPS_class:LMPR0103 chebi_ontology owl:Class CHEBI:144622 biolink:NamedThing N(6)-(3-O-phospho-D-psicosyl)-L-lysinium residue chebi589dcat7 N(6)-(3-O-phospho-D-psicosyl)-L-lysine residue -1 C12H22N2O9P 369.285 369.10629 N([C@@H](CCCC[NH2+]CC(=O)[C@H](OP(=O)([O-])[O-])[C@H](O)[C@H](O)CO)C(*)=O)* PMID:14633848|PMID:15137908 chebi_ontology owl:Class CHEBI:35415 biolink:NamedThing alpha-amino-acid residue cation Any alpha-amino-acid residue that is positively charged. chebi589dcat7 alpha-amino-acid residue cations chebi_ontology owl:Class CHEBI:66471 biolink:NamedThing Seselidiol chebi589dcat7 Heptadeca1,8(Z)-diene-4,6-diyne-3,10-diol 0 C17H24O2 InChI=1S/C17H24O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12- DSVMWGREWREVQQ-QINSGFPZSA-N 260.37130 260.17763 CCCCCCCC(O)\C=C/C#CC#CC(O)C=C CAS:132075-01-5|PMID:2095375|HMDB:HMDB0038781 chebi_ontology owl:Class CHEBI:17135 biolink:NamedThing long-chain fatty alcohol A fatty alcohol with a chain length ranging from C13-C23. chebi589dcat7 a long chain fatty alcohol|long chain fatty alcohols|Long-chain alcohol|long chain fatty alcohol|long-chain alcohols|long-chain fatty alcohols 0 HOR 17.00730 17.00274 O[*] CHEBI:73312|CHEBI:6524|CHEBI:14527 KEGG:C00339|PMID:22444994|PMID:22436224|PMID:19155068|MetaCyc:Long-chain-alcohols chebi_ontology owl:Class CHEBI:133994 biolink:NamedThing alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc(PP-Dol) An alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) in which the anomeric centre has alpha-configuration. chebi589dcat7 alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl dolichyl dihydrogen diphosphate|alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc-diphosphodolichol 0 (C5H8)n.C66H114N2O42P2 MetaCyc:CPD-5164 chebi_ontology owl:Class CHEBI:61901 biolink:NamedThing alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) A dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man5GlcNAc2 branched heptasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. chebi589dcat7 alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol|D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol|alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate 0 C66H114N2O42P2(C5H8)n PMID:19929855|PMID:15044395|PMID:15987956|PMID:11278778 chebi_ontology owl:Class CHEBI:169517 biolink:NamedThing 6-{[2-(4-{[3-({3,4-dihydroxy-4-[(1H-indole-3-carbonyloxy)methyl]oxolan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid chebi589dcat7 6-[[2-[4-[3-[3,4-dihydroxy-4-(1H-indole-3-carbonyloxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 0 C41H43NO20 InChI=1S/C41H43NO20/c43-14-27-28(45)30(47)34(62-40-35(50)41(54,16-56-40)15-55-37(53)22-13-42-23-4-2-1-3-20(22)23)39(60-27)57-18-7-5-17(6-8-18)25-12-24(44)21-10-9-19(11-26(21)59-25)58-38-32(49)29(46)31(48)33(61-38)36(51)52/h1-11,13,25,27-35,38-40,42-43,45-50,54H,12,14-16H2,(H,51,52) XGUMKODEYISYIC-UHFFFAOYSA-N 869.782 869.23784 O(C1C(O)C(O)C(OC1OC2=CC=C(C3OC4=C(C(=O)C3)C=CC(OC5OC(C(O)C(O)C5O)C(O)=O)=C4)C=C2)CO)C6OCC(O)(C6O)COC(=O)C=7C=8C(NC7)=CC=CC8 HMDB:HMDB0134935 chebi_ontology owl:Class CHEBI:80598 biolink:NamedThing 2,3-Dihydroxycarbamazepine chebi589dcat7 0 C15H12N2O3 InChI=1S/C15H12N2O3/c16-15(20)17-11-4-2-1-3-9(11)5-6-10-7-13(18)14(19)8-12(10)17/h1-8,18-19H,(H2,16,20) YITIUNLDWDJVSI-UHFFFAOYSA-N 268.26740 268.08479 NC(=O)N1c2ccccc2C=Cc2cc(O)c(O)cc12 KEGG:C16603|HMDB:HMDB0060673 chebi_ontology owl:Class CHEBI:47804 biolink:NamedThing dibenzoazepine chebi589dcat7 dibenzoazepine|dibenzazepine|dibenzoazepines chebi_ontology owl:Class CHEBI:91343 biolink:NamedThing 6-bromo-3-[3-(hydroxyamino)-2-indolylidene]-1H-indol-2-one chebi589dcat7 0 C16H10BrN3O2 InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,20,22H,(H,19,21) WNWSUJQVZJJGLF-UHFFFAOYSA-N 356.174 354.99564 C1=CC2=C(C(=C3C4=C(C=C(C=C4)Br)NC3=O)N=C2C=C1)NO LINCS:LSM-1031 chebi_ontology owl:Class CHEBI:24828 biolink:NamedThing indoles Any compound containing an indole skeleton. chebi589dcat7 chebi_ontology owl:Class CHEBI:157003 biolink:NamedThing (2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid chebi589dcat7 6-deoxy-alpha-L-galacto-hexopyranosyl-(1->3)-[3-O-sulfo-beta-D-galacto-hexopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->6)]-2-acetamido-2-deoxy-beta-D-galacto-hexopyranose|Fuc(a1-3)[Gal3S(b1-4)]GlcNAc(b1-3)[NeuAc(a2-6)]b-GalNAc|WURCS=2.0/5,5,4/[a2112h-1b_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5][a2112h-1b_1-5_3*OSO/3=O/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-5/a3-b1_a6-e2_b3-c1_b4-d1 0 C39H65N3O31S InChI=1S/C39H65N3O31S/c1-10-22(51)26(55)27(56)36(65-10)71-32-21(42-13(4)48)35(68-17(8-45)29(32)69-37-28(57)33(73-74(61,62)63)24(53)16(7-44)67-37)70-30-20(41-12(3)47)34(58)66-18(25(30)54)9-64-39(38(59)60)5-14(49)19(40-11(2)46)31(72-39)23(52)15(50)6-43/h10,14-37,43-45,49-58H,5-9H2,1-4H3,(H,40,46)(H,41,47)(H,42,48)(H,59,60)(H,61,62,63)/t10-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26+,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37-,39+/m0/s1 RUINXURXPYYOAB-KIGXUFFTSA-N 1104.000 1103.33227 S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]4[C@@H](O)[C@H](O[C@@H](O)[C@@H]4NC(=O)C)CO[C@]5(O[C@H]([C@H](NC(=O)C)[C@@H](O)C5)[C@H](O)[C@H](O)CO)C(O)=O)O[C@@H]([C@@H]1O)CO)(O)(=O)=O GlyGen:G44880NI|GlyTouCan:G44880NI chebi_ontology owl:Class CHEBI:158784 biolink:NamedThing Ile-Thr-His chebi589dcat7 (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid 0 C16H27N5O5 InChI=1S/C16H27N5O5/c1-4-8(2)12(17)14(23)21-13(9(3)22)15(24)20-11(16(25)26)5-10-6-18-7-19-10/h6-9,11-13,22H,4-5,17H2,1-3H3,(H,18,19)(H,20,24)(H,21,23)(H,25,26)/t8-,9+,11-,12-,13-/m0/s1 GMUYXHHJAGQHGB-TUBUOCAGSA-N 369.422 369.20122 O[C@@H]([C@H](NC(=O)[C@@H](N)[C@H](CC)C)C(=O)N[C@@H](CC=1NC=NC1)C(O)=O)C chebi_ontology owl:Class CHEBI:164569 biolink:NamedThing His-Ile-Leu chebi589dcat7 (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid 0 C18H31N5O4 InChI=1S/C18H31N5O4/c1-5-11(4)15(17(25)22-14(18(26)27)6-10(2)3)23-16(24)13(19)7-12-8-20-9-21-12/h8-11,13-15H,5-7,19H2,1-4H3,(H,20,21)(H,22,25)(H,23,24)(H,26,27)/t11-,13-,14-,15-/m0/s1 MPXGJGBXCRQQJE-MXAVVETBSA-N 381.477 381.23760 O=C(N[C@@H](CC(C)C)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC=1NC=NC1)[C@H](CC)C chebi_ontology owl:Class CHEBI:131262 biolink:NamedThing N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide chebi589dcat7 0 C23H39N3O6S InChI=1S/C23H39N3O6S/c1-16-14-26(17(2)15-27)23(28)20-12-19(25-33(5,29)30)9-10-21(20)32-18(3)8-6-7-11-31-22(16)13-24-4/h9-10,12,16-18,22,24-25,27H,6-8,11,13-15H2,1-5H3/t16-,17+,18-,22+/m1/s1 GOTBAIXNEHVFNA-FOUBCARRSA-N 485.639 485.25596 C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CNC LINCS:LSM-22449 chebi_ontology owl:Class CHEBI:38275 biolink:NamedThing pyrrolidinone chebi589dcat7 pyrrolidinones chebi_ontology owl:Class CHEBI:62605 biolink:NamedThing cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid A 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid in which the acyclic double bond has Z-geometry. chebi589dcat7 (3Z)-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid 0 C12H8O4S InChI=1S/C12H8O4S/c13-8(12(15)16)5-6-10-11(14)7-3-1-2-4-9(7)17-10/h1-6,14H,(H,15,16)/b6-5- CSURGFUIIZATMZ-WAYWQWQTSA-N 248.25500 248.01433 OC(=O)C(=O)\C=C/c1sc2ccccc2c1O chebi_ontology owl:Class CHEBI:62604 biolink:NamedThing 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid A 2-oxo monocarboxylic acid that is 2-oxobut-3-enoic acid in which one of the methyl hydrogens is substituted by a 3-hydroxy-1-benzothiophen-2-yl group. chebi589dcat7 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid 0 C12H8O4S InChI=1S/C12H8O4S/c13-8(12(15)16)5-6-10-11(14)7-3-1-2-4-9(7)17-10/h1-6,14H,(H,15,16) CSURGFUIIZATMZ-UHFFFAOYSA-N 248.25500 248.01433 [H]C(=CC(=O)C(O)=O)c1sc2ccccc2c1O Reaxys:1380308 chebi_ontology owl:Class CHEBI:99332 biolink:NamedThing N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide chebi589dcat7 0 C27H34N4O5 InChI=1S/C27H34N4O5/c1-17-14-31(27(34)22-7-5-6-12-28-22)18(2)16-36-23-13-20(29-25(32)19-8-9-19)10-11-21(23)26(33)30(3)15-24(17)35-4/h5-7,10-13,17-19,24H,8-9,14-16H2,1-4H3,(H,29,32)/t17-,18+,24-/m1/s1 ICZJHRYDJKYLQD-NXMSCROESA-N 494.584 494.25292 C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=N4 LINCS:LSM-10711 chebi_ontology owl:Class CHEBI:76912 biolink:NamedThing 1-O-(alpha-D-glucosyl)-N-hexacosanoylphytosphingosine A glycophytoceramide having an alpha-D-glucosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. chebi589dcat7 Glcalpha-Cer(t18:0/26:0)|alpha-GlcCer(t18:0/26:0)|N-[(2S,3S,4R)-1-(alpha-D-glucopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide|1-O-(alpha-D-glucopyranosyl)-N-hexacosanoylphytosphingosine|alpha-GlcCer|(2S,3S,4R)-1-O-(alpha-D-glucosyl)-N-hexacosanoyl-2-amino-1,3,4-octadecanetriol 0 C50H99NO9 InChI=1S/C50H99NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(54)51-42(41-59-50-49(58)48(57)47(56)44(40-52)60-50)46(55)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-53,55-58H,3-41H2,1-2H3,(H,51,54)/t42-,43+,44+,46-,47+,48-,49+,50-/m0/s1 VQFKFAKEUMHBLV-SMEVVEOQSA-N 858.32240 857.73198 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC PMID:18478523 chebi_ontology owl:Class CHEBI:59389 biolink:NamedThing glycophytoceramide A phytoceramide having at least one glycosyl group attached to either of its hydroxy groups. chebi589dcat7 glycophytoceramides chebi_ontology owl:Class CHEBI:127181 biolink:NamedThing [(8S,9S,10R)-6-(3-methoxyphenyl)sulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol chebi589dcat7 0 C28H36N2O4S InChI=1S/C28H36N2O4S/c1-21(2)8-6-9-22-12-14-23(15-13-22)28-26-19-29(16-4-5-17-30(26)27(28)20-31)35(32,33)25-11-7-10-24(18-25)34-3/h7,10-15,18,21,26-28,31H,4-5,8,16-17,19-20H2,1-3H3/t26-,27+,28+/m1/s1 WJFNNSWULALGOK-PKTNWEFCSA-N 496.664 496.23958 CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=CC(=C4)OC LINCS:LSM-38741 chebi_ontology owl:Class CHEBI:88345 biolink:NamedThing 12(S)-HEPE A 12-HEPE that consists of (5Z,8Z,10E,14Z,17Z)-icosapentaenoic acid in which the 12-hydroxy group has S-configuration. chebi589dcat7 (5Z,8Z,10E,12S,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoic acid|12S-hydroxy-5Z,8Z,10E,14Z,17Z-eicosapentaenoic acid|12S-HEPE 0 C20H30O3 InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 MCRJLMXYVFDXLS-UOLHMMFFSA-N 318.451 318.21949 C(\CC)=C\C/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)O Reaxys:4454773|PMID:26115647|CAS:116180-17-7|Patent:US4810424|PMID:23956430|PMID:2116491|LIPID_MAPS_instance:LMFA03070008|PMID:24814225|PMID:24505438 chebi_ontology owl:Class CHEBI:72645 biolink:NamedThing 12-HEPE A hydroxyicosapentaenoic acid that consists of 5Z,8Z,10E,14Z,17Z-icosapentaenoic acid bearing an additional 12-hydroxy substituent. chebi589dcat7 (+-)-12-HEPE|(+-)-12-hydroxy-5Z,8Z,10E,14Z,17Z-eicosapentaenoic acid|(5Z,8Z,10E,14Z,17Z)-12-hydroxyeicosa-5,8,10,14,17-pentaenoic acid|12-hydroxy-5Z,8Z,10E,14Z,17Z-icosapentaenoic acid|(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoic acid|12-hydroxyicosa-(5Z,8Z,10E,14Z,17Z)-pentaenoic acid 0 C20H30O3 InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+ MCRJLMXYVFDXLS-QGQBRVLBSA-N 318.457 318.21949 C(\CC)=C\C/C=C\CC(/C=C/C=C\C/C=C\CCCC(=O)O)O PMID:31353262|HMDB:HMDB0010202|LIPID_MAPS_instance:LMFA03070031 chebi_ontology owl:Class CHEBI:127841 biolink:NamedThing [(8R,9S,10S)-6-ethylsulfonyl-9-[4-[2-(2-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol chebi589dcat7 0 C24H29N3O3S InChI=1S/C24H29N3O3S/c1-2-31(29,30)26-15-5-6-16-27-22(17-26)24(23(27)18-28)20-11-8-19(9-12-20)10-13-21-7-3-4-14-25-21/h3-4,7-9,11-12,14,22-24,28H,2,5-6,15-18H2,1H3/t22-,23+,24-/m0/s1 SVGNIWFXRRYTAB-VXNXHJTFSA-N 439.572 439.19296 CCS(=O)(=O)N1CCCCN2[C@@H](C1)[C@@H]([C@H]2CO)C3=CC=C(C=C3)C#CC4=CC=CC=N4 LINCS:LSM-39397 chebi_ontology owl:Class CHEBI:9643 biolink:NamedThing Toxicarol chebi589dcat7 alpha-Toxicarol|Toxicarol 0 C23H22O7 InChI=1S/C23H22O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,18-19,24H,10H2,1-4H3/t18-,19+/m1/s1 JLTNCZQNGBLBGO-MOPGFXCFSA-N 410.417 410.13655 COc1cc2OC[C@H]3Oc4c5C=CC(C)(C)Oc5cc(O)c4C(=O)[C@H]3c2cc1OC KNApSAcK:C00002580|KEGG:C10537|CAS:82-09-7 chebi_ontology owl:Class CHEBI:38741 biolink:NamedThing isoflavanones Members of the class of isoflavans that have a 3,4-dihydro-3-aryl-2H-1-benzopyran-4-one skeleton and its substituted derivatives. chebi589dcat7 0 C15O2R12 212.15930 211.98983 [*]c1c([*])c([*])c(c([*])c1[*])C1([*])C(=O)c2c([*])c([*])c([*])c([*])c2OC1([*])[*] chebi_ontology owl:Class CHEBI:111403 biolink:NamedThing N-[(cyclohexylamino)-oxomethyl]-2-[ethyl-[(4-oxo-1H-quinazolin-2-yl)methyl]amino]acetamide chebi589dcat7 0 C20H27N5O3 InChI=1S/C20H27N5O3/c1-2-25(12-17-22-16-11-7-6-10-15(16)19(27)23-17)13-18(26)24-20(28)21-14-8-4-3-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,22,23,27)(H2,21,24,26,28) ACABFUSMARNGNL-UHFFFAOYSA-N 385.461 385.21139 CCN(CC1=NC(=O)C2=CC=CC=C2N1)CC(=O)NC(=O)NC3CCCCC3 LINCS:LSM-22859 chebi_ontology owl:Class CHEBI:38530 biolink:NamedThing quinazolines Any organic heterobicyclic compound based on a quinazoline skeleton and its substituted derivatives. chebi589dcat7 chebi_ontology owl:Class CHEBI:102685 biolink:NamedThing N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(phenylmethyl)sulfonylamino]-2-oxanyl]ethyl]cyclobutanecarboxamide chebi589dcat7 0 C20H30N2O5S InChI=1S/C20H30N2O5S/c23-13-19-18(22-28(25,26)14-15-5-2-1-3-6-15)10-9-17(27-19)11-12-21-20(24)16-7-4-8-16/h1-3,5-6,16-19,22-23H,4,7-14H2,(H,21,24)/t17-,18+,19+/m0/s1 FGKXCNJDDMNFOM-IPMKNSEASA-N 410.529 410.18754 C1CC(C1)C(=O)NCC[C@@H]2CC[C@H]([C@H](O2)CO)NS(=O)(=O)CC3=CC=CC=C3 LINCS:LSM-14032 chebi_ontology owl:Class CHEBI:60970 biolink:NamedThing Ac-Cha-Arg-Tic-Met-betaPhPro-NH2 A synthetic pentapeptide comprising Ac-Cha, Arg, Tic, Met and betaPhPro-NH2 residues coupled in sequence. chebi589dcat7 N-{[(3S)-2-(N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]carbonyl}-L-methionyl-(3R)-3-phenyl-L-prolinamide|Ac-(Cha)R(Tic)M(betaPhPro)-NH2 0 C43H61N9O6S InChI=1S/C43H61N9O6S/c1-27(53)48-35(24-28-12-5-3-6-13-28)39(55)49-33(18-11-21-47-43(45)46)42(58)52-26-31-17-10-9-16-30(31)25-36(52)40(56)50-34(20-23-59-2)41(57)51-22-19-32(37(51)38(44)54)29-14-7-4-8-15-29/h4,7-10,14-17,28,32-37H,3,5-6,11-13,18-26H2,1-2H3,(H2,44,54)(H,48,53)(H,49,55)(H,50,56)(H4,45,46,47)/t32-,33+,34+,35+,36+,37+/m1/s1 UPOFTEGYDVSUOZ-PSENWEFQSA-N 832.06600 831.44655 CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N1CC[C@@H]([C@H]1C(N)=O)c1ccccc1 PMID:17081730 chebi_ontology owl:Class CHEBI:48545 biolink:NamedThing pentapeptide Any molecule that contains five amino-acid residues connected by peptide linkages. chebi589dcat7 pentapeptides chebi_ontology owl:Class CHEBI:115100 biolink:NamedThing LSM-26561 chebi589dcat7 0 C26H29N3O6 InChI=1S/C26H29N3O6/c1-3-28-19-8-5-4-7-18(19)26(25(28)33)21(22(30)20-10-9-17(2)35-20)23(31)24(32)29(26)12-6-11-27-13-15-34-16-14-27/h4-5,7-10,21H,3,6,11-16H2,1-2H3 LDEAOGJYCWIDPI-UHFFFAOYSA-N 479.526 479.20564 CCN1C2=CC=CC=C2C3(C1=O)C(C(=O)C(=O)N3CCCN4CCOCC4)C(=O)C5=CC=C(O5)C LINCS:LSM-26561 chebi_ontology owl:Class CHEBI:90582 biolink:NamedThing hexadecatrienoate A polyunsaturated fatty acid anion obtained by deprotonation of the carboxy group of any hexadecatrienoic acid; major species at pH 7.3. chebi589dcat7 hexadecatrienoates -1 C16H25O2 249.369 249.18546 *C(=O)[O-] chebi_ontology owl:Class CHEBI:76567 biolink:NamedThing polyunsaturated fatty acid anion Any unsaturated fatty acid anion containing more than one C-C unsaturated bond. Major species at pH 7.3. chebi589dcat7 polyunsaturated fatty acid anions|PUFA chebi_ontology owl:Class CHEBI:28773 biolink:NamedThing 4-hydroxyphenylacetyl-CoA chebi589dcat7 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(4-hydroxyphenyl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}|4-Hydroxyphenylacetyl-CoA 0 C29H42N7O18P3S InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-19(38)31-9-10-58-20(39)11-16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,18,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24+,28-/m1/s1 GPCAQTOAAYEBGJ-CECATXLMSA-N 901.66744 901.15199 CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccc(O)cc1 CHEBI:1876|CHEBI:20421 KEGG:C05338 chebi_ontology owl:Class CHEBI:25981 biolink:NamedThing phenylacetyl-CoAs chebi589dcat7 chebi_ontology owl:Class CHEBI:127770 biolink:NamedThing LSM-39327 chebi589dcat7 0 C23H24FN3O3 InChI=1S/C23H24FN3O3/c1-2-3-15-4-6-16(7-5-15)22-19-12-26(13-21(29)27(19)20(22)14-28)23(30)25-18-10-8-17(24)9-11-18/h2-11,19-20,22,28H,12-14H2,1H3,(H,25,30)/t19-,20+,22+/m1/s1 PXSSOCWCVDYTEO-URVUXULASA-N 409.454 409.18017 CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=C(C=C4)F LINCS:LSM-39327 chebi_ontology owl:Class CHEBI:162150 biolink:NamedThing Pro-Asp-Glu chebi589dcat7 (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanedioic acid 0 C14H21N3O8 InChI=1S/C14H21N3O8/c18-10(19)4-3-8(14(24)25)16-13(23)9(6-11(20)21)17-12(22)7-2-1-5-15-7/h7-9,15H,1-6H2,(H,16,23)(H,17,22)(H,18,19)(H,20,21)(H,24,25)/t7-,8-,9-/m0/s1 VJLJGKQAOQJXJG-CIUDSAMLSA-N 359.335 359.13286 O=C(N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@H]1NCCC1 chebi_ontology owl:Class CHEBI:32988 biolink:NamedThing amide An amide is a derivative of an oxoacid RkE(=O)l(OH)m (l =/= 0) in which an acidic hydroxy group has been replaced by an amino or substituted amino group. chebi589dcat7 Amide|amides CHEBI:22473|CHEBI:2633 KEGG:C00241 chebi_ontology owl:Class CHEBI:152570 biolink:NamedThing butremycin A polyketide macrolactam containing a tetramic acid (pyrrolidine-2,4-dione) ring system. It is the 3-hydroxyl derivative of ikarugamycin and isolated from Micromonospora sp. K310. chebi589dcat7 (2R,3R,3aS,5aR,5bS,7Z,13R,14S,19E,20aS,21aR,21bR)-3-ethyl-13,22-dihydroxy-2-methyl-2,3,3a,5a,5b,6,10,11,12,13,14,15,20a,21,21a,21b-hexadecahydro-1H-14,17-(metheno)-as-indaceno[3,2-k][1,6]diazacycloheptadecine-9,16,18(17H)-trione 0 C29H38N2O5 InChI=1S/C29H38N2O5/c1-3-17-15(2)13-21-19(17)8-9-20-18-5-4-6-25(34)30-12-11-24(33)27-28(35)26(29(36)31-27)23(32)10-7-16(18)14-22(20)21/h4,6-10,15-22,24,27,33,35H,3,5,11-14H2,1-2H3,(H,30,34)(H,31,36)/b6-4-,10-7+/t15-,16-,17-,18+,19+,20-,21+,22+,24-,27+/m1/s1 IJOMIIDEKGZJJF-KSCHHOEWSA-N 494.632 494.27807 C1=C[C@@]2([C@@]([C@@]3([C@]1([C@@]4([C@](C3)([H])C=CC(C=5C(=O)N[C@@]([C@@H](CCNC(C=CC4)=O)O)(C5O)[H])=O)[H])[H])[H])(C[C@H]([C@H]2CC)C)[H])[H] PMID:24534843|PMID:25711294 chebi_ontology owl:Class CHEBI:51689 biolink:NamedThing enone An alpha,beta-unsaturated ketone of general formula R(1)R(2)C=CR(3)-C(=O)R(4) (R(4) =/= H) in which the C=O function is conjugated to a C=C double bond at the alpha,beta position. chebi589dcat7 enones 0 C3OR4 52.03150 51.99491 [*]\C([*])=C(\[*])C([*])=O Wikipedia:Enone chebi_ontology owl:Class CHEBI:4798 biolink:NamedThing entacapone A monocarboxylic acid amide that is N,N-diethylprop-2-enamide in which the hydrogen at position 2 is substituted by a cyano group and the hydrogen at the 3E position is substituted by a 3,4-dihydroxy-5-nitrophenyl group. chebi589dcat7 Comtan|(2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide|N,N-diethyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl) acrylamide|(E)-alpha-Cyano-N,N-diethyl-3,4-dihydroxy-5-nitrocinnamamide|entacaponum|Entacapone|entacapone|entacapona|Comtess 0 C14H15N3O5 InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+ JRURYQJSLYLRLN-BJMVGYQFSA-N 305.28612 305.10117 CCN(CC)C(=O)C(\C#N)=C\c1cc(O)c(O)c(c1)[N+]([O-])=O Patent:US5135950|PMID:19578428|Drug_Central:1018|Patent:US6599530|Reaxys:8158723|KEGG:D00781|PMID:11586115|CAS:130929-57-6|DrugBank:DB00494|Patent:WO2005063693|PMID:12952501|Patent:EP426468|PMID:15698633|PMID:11244274|PMID:11732751|Wikipedia:Entacapone|KEGG:C07943|PMID:19879254|PMID:15878587|PMID:15992091|PMID:15875340 chebi_ontology owl:Class CHEBI:18379 biolink:NamedThing nitrile A compound having the structure RC#N; thus a C-substituted derivative of hydrocyanic acid, HC#N. In systematic nomenclature, the suffix nitrile denotes the triply bound #N atom, not the carbon atom attached to it. chebi589dcat7 nitrile|nitrilos|R-CN|Nitrile|nitriles|a nitrile|Nitril 0 CNR 26.01740 26.00307 [*]C#N CHEBI:25547|CHEBI:13660|CHEBI:13426|CHEBI:7584|CHEBI:13212 KEGG:C00726 chebi_ontology owl:Class CHEBI:165685 biolink:NamedThing Myristoleyl linolenate chebi589dcat7 [(Z)-tetradec-9-enyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate 0 C32H56O2 InChI=1S/C32H56O2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32(33)34-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,10-13,17-18H,3-4,6,8-9,14-16,19-31H2,1-2H3/b7-5-,12-10-,13-11-,18-17- QLUWCQMZUAMOJF-BFOXCHDTSA-N 472.798 472.42803 O(CCCCCCCC/C=C\CCCC)C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC Chemspider:57258732|LIPID_MAPS_instance:LMFA07010105 chebi_ontology owl:Class CHEBI:10036 biolink:NamedThing wax ester A fatty acid ester resulting from the condensation of the carboxy group of a fatty acid with the alcoholic hydroxy group of a fatty alcohol. chebi589dcat7 Wax esters|a wax ester 0 CO2R2 44.010 43.98983 [*]OC([*])=O CHEBI:13221 PMID:22685145|PMID:23196873|PMID:23109878|MetaCyc:Wax-Esters|PMID:18821728|KEGG:C01629|PMID:17750349|PMID:21256496|PMID:21961954|PMID:23087036|PMID:22878160|PMID:21247555|PMID:12831900|Wikipedia:Wax_ester|PMID:22058425|PMID:23272127 chebi_ontology owl:Class CHEBI:108416 biolink:NamedThing 4-chloro-N-(2-methoxy-1-phenazinyl)benzamide chebi589dcat7 0 C20H14ClN3O2 InChI=1S/C20H14ClN3O2/c1-26-17-11-10-16-18(23-15-5-3-2-4-14(15)22-16)19(17)24-20(25)12-6-8-13(21)9-7-12/h2-11H,1H3,(H,24,25) CHSJEFIEQFTFKV-UHFFFAOYSA-N 363.798 363.07745 COC1=C(C2=NC3=CC=CC=C3N=C2C=C1)NC(=O)C4=CC=C(C=C4)Cl LINCS:LSM-19792 chebi_ontology owl:Class CHEBI:39201 biolink:NamedThing phenazines Any organonitrogen heterocyclic compound based on a phenazine skeleton and derivatives. chebi589dcat7 chebi_ontology owl:Class CHEBI:166205 biolink:NamedThing Val-Gly-Met chebi589dcat7 (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylsulanylbutanoic acid 0 C12H23N3O4S InChI=1S/C12H23N3O4S/c1-7(2)10(13)11(17)14-6-9(16)15-8(12(18)19)4-5-20-3/h7-8,10H,4-6,13H2,1-3H3,(H,14,17)(H,15,16)(H,18,19)/t8-,10-/m0/s1 FXVDGDZRYLFQKY-WPRPVWTQSA-N 305.390 305.14093 S(CC[C@H](NC(=O)CNC(=O)[C@@H](N)C(C)C)C(O)=O)C Chemspider:40790102 chebi_ontology owl:Class CHEBI:118641 biolink:NamedThing N-[(2R,3S,6R)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide chebi589dcat7 0 C18H30N2O4 InChI=1S/C18H30N2O4/c1-2-17(22)20-15-9-8-14(24-16(15)12-21)10-18(23)19-11-13-6-4-3-5-7-13/h8-9,13-16,21H,2-7,10-12H2,1H3,(H,19,23)(H,20,22)/t14-,15-,16-/m0/s1 ZOKIFIDHVZYURK-JYJNAYRXSA-N 338.442 338.22056 CCC(=O)N[C@H]1C=C[C@H](O[C@H]1CO)CC(=O)NCC2CCCCC2 LINCS:LSM-30090 chebi_ontology owl:Class CHEBI:26407 biolink:NamedThing pyrans chebi589dcat7 chebi_ontology owl:Class CHEBI:3750 biolink:NamedThing clofibrate The ethyl ester of clofibric acid. chebi589dcat7 alpha-p-Chlorophenoxyisobutyryl ethyl ester|clofibratum|Clofibrate|Ethyl clofibrate|Liprin|ELPI|alpha-(p-Chlorophenoxy)isobutyric acid, ethyl ester|EPIB|Ethyl chlorophenoxyisobutyrate|Lipofacton|2-(4-Chlorophenoxy)-2-methylpropanoic acid ethyl ester|2-(p-Chlorophenoxy)-2-methylpropionic acid ethyl ester|clofibrate|Atromid-S|Ethyl 2-(p-chlorophenoxy)isobutyrate|clofibrato|ethyl 2-(4-chlorophenoxy)-2-methylpropanoate 0 C12H15ClO3 InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3 KNHUKKLJHYUCFP-UHFFFAOYSA-N 242.69900 242.07097 CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 Patent:US3262850|KEGG:D00279|Wikipedia:Clofibrate|KEGG:C06916|Drug_Central:694|Patent:GB860303|Beilstein:1913459|LINCS:LSM-2996|DrugBank:DB00636|CAS:637-07-0 chebi_ontology owl:Class CHEBI:23990 biolink:NamedThing ethyl ester Any carboxylic ester resulting from the formal condensation of the carboxy group of a carboxylic acid with ethanol. chebi589dcat7 ethyl esters|carboxylic acid ethyl ester|carboxylic acid ethyl esters|ethyl carboxylates|ethyl carboxylate 0 C3H5O2R 73.07060 73.02895 CCOC([*])=O CHEBI:85056 chebi_ontology owl:Class CHEBI:120744 biolink:NamedThing N-[(2R,4S)-2-methyl-1-(1-oxopropyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide chebi589dcat7 0 C21H24N2O2 InChI=1S/C21H24N2O2/c1-4-21(25)22-15(2)14-20(18-12-8-9-13-19(18)22)23(16(3)24)17-10-6-5-7-11-17/h5-13,15,20H,4,14H2,1-3H3/t15-,20+/m1/s1 DRQJSDYVORTCEY-QRWLVFNGSA-N 336.428 336.18378 CCC(=O)N1[C@@H](C[C@@H](C2=CC=CC=C21)N(C3=CC=CC=C3)C(=O)C)C LINCS:LSM-32186 chebi_ontology owl:Class CHEBI:26513 biolink:NamedThing quinolines A class of aromatic heterocyclic compounds each of which contains a benzene ring ortho fused to carbons 2 and 3 of a pyridine ring. chebi589dcat7 chebi_ontology owl:Class CHEBI:162921 biolink:NamedThing Ser-Asn-Met chebi589dcat7 (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulanylbutanoic acid 0 C12H22N4O6S InChI=1S/C12H22N4O6S/c1-23-3-2-7(12(21)22)15-11(20)8(4-9(14)18)16-10(19)6(13)5-17/h6-8,17H,2-5,13H2,1H3,(H2,14,18)(H,15,20)(H,16,19)(H,21,22)/t6-,7-,8-/m0/s1 COAHUSQNSVFYBW-FXQIFTODSA-N 350.390 350.12601 S(CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CO)CC(=O)N)C(O)=O)C chebi_ontology owl:Class CHEBI:142456 biolink:NamedThing cyclic hexaadenylate(6-) Cyclic hexaadenylate; major species at pH 7.3. chebi589dcat7 c-A6|cyclic hexaadenylate -6 C60H66N30O36P6 InChI=1S/C60H72N30O36P6/c61-43-25-49(73-7-67-43)85(13-79-25)55-31(91)37-19(115-55)1-109-127(97,98)122-38-20(116-56(32(38)92)86-14-80-26-44(62)68-8-74-50(26)86)2-111-129(101,102)124-40-22(118-58(34(40)94)88-16-82-28-46(64)70-10-76-52(28)88)4-113-131(105,106)126-42-24(120-60(36(42)96)90-18-84-30-48(66)72-12-78-54(30)90)6-114-132(107,108)125-41-23(119-59(35(41)95)89-17-83-29-47(65)71-11-77-53(29)89)5-112-130(103,104)123-39-21(3-110-128(99,100)121-37)117-57(33(39)93)87-15-81-27-45(63)69-9-75-51(27)87/h7-24,31-42,55-60,91-96H,1-6H2,(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H2,61,67,73)(H2,62,68,74)(H2,63,69,75)(H2,64,70,76)(H2,65,71,77)(H2,66,72,78)/p-6/t19-,20-,21-,22-,23-,24-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,55-,56-,57-,58-,59-,60-/m1/s1 HGZSDNLBIZFIHC-WPYUWTNHSA-H 1969.190 1968.27146 NC1=NC=NC2=C1N=CN2[C@@]3(O[C@@]4(COP(=O)([O-])O[C@@]5([C@](O[C@@](N6C=7N=CN=C(N)C7N=C6)([C@@H]5O)[H])(COP(=O)([O-])O[C@@]8([C@](O[C@@](N9C=%10N=CN=C(N)C%10N=C9)([C@@H]8O)[H])(COP(=O)([O-])O[C@@]%11([C@](O[C@@](N%12C=%13N=CN=C(N)C%13N=C%12)([C@@H]%11O)[H])(COP(=O)([O-])O[C@@]%14([C@](O[C@@](N%15C=%16N=CN=C(N)C%16N=C%15)([C@@H]%14O)[H])(COP(=O)([O-])O[C@@]%17([C@](O[C@@](N%18C=%19N=CN=C(N)C%19N=C%18)([C@@H]%17O)[H])(COP(=O)([O-])O[C@]4([C@H]3O)[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H] PMID:28722012 chebi_ontology owl:Class CHEBI:131434 biolink:NamedThing 5-hydroxyhexanoic acid A medium-chain fatty acid that is hexanoic acid substituted at position 5 by a hydroxy group. chebi589dcat7 5-hydroxyhexanoic acid|5-hydroxy caproic acid|5-hydroxycaproic acid|5-OH-caproic acid|5-hydroxy-hexanoic acid 0 C6H12O3 InChI=1S/C6H12O3/c1-5(7)3-2-4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9) YDCRNMJQROAWFT-UHFFFAOYSA-N 132.158 132.07864 OC(CCCC(=O)O)C Chemspider:149280|CAS:44843-89-2|PMID:6897376|PMID:575058|HMDB:HMDB0000525|PMID:640132|LIPID_MAPS_instance:LMFA01050014|Reaxys:1749065 chebi_ontology owl:Class CHEBI:78954 biolink:NamedThing (omega-1)-hydroxy fatty acid A hydroxy fatty acid that is a straight-chain fatty acid in which one of the hydrogens attached to the carbon adjacent to the terminal methyl group (i.e. at the (omega-1) position) is replaced by a hydroxy group. chebi589dcat7 (omega-1)-hydroxy fatty acids chebi_ontology owl:Class CHEBI:131207 biolink:NamedThing 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide chebi589dcat7 0 C30H30F3N3O5 InChI=1S/C30H30F3N3O5/c1-17(18-5-3-2-4-6-18)34-27(38)15-22-14-24-23-13-21(11-12-25(23)41-28(24)26(16-37)40-22)36-29(39)35-20-9-7-19(8-10-20)30(31,32)33/h2-13,17,22,24,26,28,37H,14-16H2,1H3,(H,34,38)(H2,35,36,39)/t17-,22+,24-,26+,28+/m0/s1 HZCFRKFPOJNJBV-BQDCVZTHSA-N 569.573 569.21376 C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(F)(F)F LINCS:LSM-12460 chebi_ontology owl:Class CHEBI:134129 biolink:NamedThing 1-acylglycerol 18:0 A 1-monoglyceride in which the acyl group contains 18 carbons and is fully saturated. chebi589dcat7 1-AG 18:0|1-monoglyceride 18:0 0 C21H42O4 358.557 358.30831 C(O)C(O)COC(=O)* chebi_ontology owl:Class CHEBI:35759 biolink:NamedThing 1-monoglyceride A monoglyceride in which the acyl substituent is located at position 1. chebi589dcat7 Glyceride|1-Acylglycerol|1-monoacylglycerols|Monoacylglycerol|Monoglyceride|1-Monoacylglycerol|1-monoglycerides|a 1-acylglycerol 0 C4H7O4R 119.096 119.03443 OCC(O)COC([*])=O KEGG:C01885 chebi_ontology owl:Class CHEBI:154966 biolink:NamedThing N-[(3R,4R,5S,6R)-5-[(2R,3S,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-hydroxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide chebi589dcat7 WURCS=2.0/4,8,7/[a2122h-1x_1-5_2*NCC/3=O][a1122h-1a_1-5][a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5]/1-2-2-3-3-2-3-4/a4-b1_b3-c1_b4-e1_b6-f1_c2-d1_f2-g1_g4-h1|beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-alpha-D-manno-hexopyranosyl-(1->6)-[2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-alpha-D-manno-hexopyranosyl-(1->3)][2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)]-alpha-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-D-gluco-hexopyranose|Gal(b1-4)GlcNAc(b1-2)Man(a1-6)[GlcNAc(b1-2)Man(a1-3)][GlcNAc(b1-4)]Man(a1-4)GlcNAc 0 C56H94N4O41 InChI=1S/C56H94N4O41/c1-13(68)57-25-36(79)43(22(10-66)88-49(25)86)97-54-42(85)46(99-56-48(40(83)33(76)21(9-65)93-56)101-51-27(59-15(3)70)35(78)30(73)18(6-62)90-51)45(98-50-26(58-14(2)69)34(77)29(72)17(5-61)89-50)24(95-54)12-87-55-47(39(82)32(75)20(8-64)92-55)100-52-28(60-16(4)71)37(80)44(23(11-67)94-52)96-53-41(84)38(81)31(74)19(7-63)91-53/h17-56,61-67,72-86H,5-12H2,1-4H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46-,47+,48+,49?,50+,51+,52+,53+,54-,55+,56-/m1/s1 MEGGFFNMRQXCCS-SYXRCKFISA-N 1479.355 1478.53935 O1[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)[C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4NC(=O)C)CO)CO)[C@H](O)[C@H]1O[C@H]5[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]5CO)O)CO[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@H](O)[C@H](O)[C@H]8O)CO)[C@H](O)[C@H]7NC(=O)C)CO)CO GlyGen:G91073KG|GlyTouCan:G91073KG chebi_ontology owl:Class CHEBI:60008 biolink:NamedThing glycolithocholate A N-acylglycinate that is the conjugate base of glycolithocholic acid; major species at pH 7.3. chebi589dcat7 N-(3alpha-hydroxy-5beta-cholan-24-oyl)glycinate|glycolithocholate -1 C26H42NO4 InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/p-1/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1 XBSQTYHEGZTYJE-OETIFKLTSA-M 432.61600 432.31193 [H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC([O-])=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2 chebi_ontology owl:Class CHEBI:57670 biolink:NamedThing N-acylglycinate A carboxylic acid anion obtained by deprotonation of the carboxy group of any N-acylglycine. chebi589dcat7 an N-acylglycine -1 C3H3NO3R 101.06080 101.01129 [O-]C(=O)CNC([*])=O chebi_ontology owl:Class CHEBI:34353 biolink:NamedThing 3alpha,17alpha-Dihydroxy-5beta-pregnan-20-one chebi589dcat7 3alpha,17alpha-Dihydroxy-5beta-pregnan-20-one|17alpha-Hydroxypregnanolone 0 C21H34O3 InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+,21+/m1/s1 LKQDFQLSEHWIRK-UKBVDAKRSA-N 334.494 334.25079 CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C KEGG:C14609|CAS:570-52-5 chebi_ontology owl:Class CHEBI:36699 biolink:NamedThing corticosteroid hormone Any of a class of steroid hormones that are produced in the adrenal cortex. chebi589dcat7 corticosteroid hormones|adrenal cortex hormones chebi_ontology owl:Class CHEBI:65725 biolink:NamedThing 15-O-deacetylnimbolidin B A tricyclic triterpenoid that is isolated from Melia azedarach and exhibits anticancer activity. chebi589dcat7 (2aR,3R,5S,5aR,6R,7R,8S,8aR,8bR)-3,5-bis(acetyloxy)-7-[(3R,5S)-3-(furan-3-yl)-5-hydroxy-2-methylcyclopent-1-en-1-yl]-6-(2-methoxy-2-oxoethyl)-2a,5a,7-trimethyldecahydro-2H-naphtho[1,8-bc]furan-8-yl (2E)-2-methylbut-2-enoate 0 C36H48O11 InChI=1S/C36H48O11/c1-10-18(2)33(41)47-32-30-31-34(6,17-44-30)26(45-20(4)37)15-27(46-21(5)38)35(31,7)25(14-28(40)42-9)36(32,8)29-19(3)23(13-24(29)39)22-11-12-43-16-22/h10-12,16,23-27,30-32,39H,13-15,17H2,1-9H3/b18-10+/t23-,24+,25-,26-,27+,30-,31+,32-,34-,35+,36-/m1/s1 BMWZKYUHNUEOJU-PNHGQMSBSA-N 656.75970 656.31966 [H][C@]1(C[C@H](O)C(=C1C)[C@@]1(C)[C@H](CC(=O)OC)[C@@]2(C)[C@H](C[C@@H](OC(C)=O)[C@@]3(C)CO[C@@]([H])([C@H]1OC(=O)C(\C)=C\C)[C@]23[H])OC(C)=O)c1ccoc1 PMID:16205005|Reaxys:10233019 chebi_ontology owl:Class CHEBI:52340 biolink:NamedThing tricyclic triterpenoid chebi589dcat7 triterpenoides triciclicos|tricyclic triterpenoids chebi_ontology owl:Class CHEBI:103932 biolink:NamedThing (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O5-[3-(4,4-diphenyl-1-piperidinyl)propyl] ester O3-methyl ester chebi589dcat7 (+)-Niguldipine|niguldipine fumarate|niguldipine hydrobromide|niguldipine HCl|B859-35|niguldipine hydrochloride|B 859-35|B8509-035|(R)-Niguldipine 0 C36H39N3O6 InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3/t33-/m1/s1 SVJMLYUFVDMUHP-MGBGTMOVSA-N 609.713 609.28389 CC1=C([C@H](C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC CAS:120054-86-6|LINCS:LSM-15285|Drug_Central:837 chebi_ontology owl:Class CHEBI:70612 biolink:NamedThing ferocaulidin chebi589dcat7 0 C24H28O5 InChI=1S/C24H28O5/c1-14-11-18(25)22-23(2,3)20(26)9-10-24(22,4)17(14)13-28-16-7-5-15-6-8-21(27)29-19(15)12-16/h5-8,11-12,17,20,22,26H,9-10,13H2,1-4H3/t17-,20+,22-,24+/m1/s1 HIQLOIOGTRDMIW-NKXAJQEDSA-N 396.47610 396.19367 [H][C@]12C(=O)C=C(C)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@]1(C)CC[C@H](O)C2(C)C PMID:20961138 chebi_ontology owl:Class CHEBI:142559 biolink:NamedThing alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(1-) chebi589dcat7 II(6)-b-(Gal-b1-4GlcNAc)-sLe(a)(1-)|branched sialyl-Le(a)-octasaccharide(1-)|alpha-NeuNAc-(2->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-[beta-D-galactosyl-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(1-)|lacto II(6)-b-(Gal-b1-4GlcNAc),III(4)-a-Fuc,IV(3)-a-NeuNAc-Lc4Cer -1 C61H99N4O45R2 1608.441 1607.55813 [C@H]1(O[C@@H]([C@H](O)[C@@H]([C@H]1O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)CO)O[C@@H]3[C@H]([C@H](O[C@@H]4[C@H]([C@H](O[C@@H]5[C@H](O[C@@H](OC[C@@H]([C@@H](*)O)NC(=O)*)[C@@H]([C@H]5O)O)CO)O[C@@H]([C@@H]4O)CO[C@H]6[C@@H]([C@H]([C@H](O[C@@H]7O[C@@H]([C@H](O)[C@@H]([C@H]7O)O)CO)[C@H](O6)CO)O)NC(C)=O)O)O[C@H](CO)[C@H]3O[C@@H]8O[C@H]([C@@H](O)[C@H]([C@@H]8O)O)C)NC(C)=O PMID:8253783 chebi_ontology owl:Class CHEBI:24121 biolink:NamedThing fucosyl oligoglycosylceramide chebi589dcat7 chebi_ontology owl:Class CHEBI:38067 biolink:NamedThing propazine A diamino-1,3,5-triazine that is N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. chebi589dcat7 6-chloro-N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine|6-chloro-N,N'-(1-methylethyl)-[1,3,5]triazine-2,4-diamine|6-chloro-N,N'-bis(1-methylethyl)-1,3,5-triazine-2,4-diamine|2,4-bis(isopropylamino)-6-chloro-s-triazine|6-chloro-N,N'-diisopropyl-1,3,5-triazine-2,4-diyldiamine|Propazine|2-Chloro-4,6-bis(isopropylamino)-1,3,5-triazine|2-chloro-4,6-bis(isopropylamino)-s-triazine|6-chloro-N,N'-diisopropyl-1,3,5-triazine-2,4-diamine|Prozinex 0 C9H16ClN5 InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) WJNRPILHGGKWCK-UHFFFAOYSA-N 229.70974 229.10942 CC(C)Nc1nc(Cl)nc(NC(C)C)n1 CHEBI:34937|CHEBI:26297 LINCS:LSM-20981|PMID:23875679|CAS:139-40-2|Pesticides:propazine|UM-BBD_compID:c0253|KEGG:C14312|Reaxys:747081|PPDB:548|Beilstein:747081|PMID:16986790 chebi_ontology owl:Class CHEBI:38170 biolink:NamedThing diamino-1,3,5-triazine Any member of the class of 1,3,5-triazines that consists of a 1,3,5-triazine skeleton substituted by two amino groups. chebi589dcat7 diamino-1,3,5-triazines chebi_ontology owl:Class CHEBI:82073 biolink:NamedThing Pyridinitril chebi589dcat7 0 C13H5Cl2N3 InChI=1S/C13H5Cl2N3/c14-12-9(6-16)11(8-4-2-1-3-5-8)10(7-17)13(15)18-12/h1-5H OVZITGHGWBXFEA-UHFFFAOYSA-N 274.10500 272.98605 Clc1nc(Cl)c(C#N)c(-c2ccccc2)c1C#N KEGG:C18931|PPDB:2994|CAS:1086-02-8 chebi_ontology owl:Class CHEBI:99424 biolink:NamedThing N-[(1S,3R,4aR,9aS)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide chebi589dcat7 0 C23H30N2O5 InChI=1S/C23H30N2O5/c26-12-20-23-18(9-16(29-20)10-21(27)24-11-14-3-4-14)17-8-15(5-6-19(17)30-23)25-22(28)7-13-1-2-13/h5-6,8,13-14,16,18,20,23,26H,1-4,7,9-12H2,(H,24,27)(H,25,28)/t16-,18-,20+,23+/m1/s1 WARQVQDGSWZACN-DUCQWWKISA-N 414.496 414.21547 C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5CC5 LINCS:LSM-10803 chebi_ontology owl:Class CHEBI:74927 biolink:NamedThing furopyran Any organic heterobicyclic compound containing ortho-fused furan and pyran rings. chebi589dcat7 furopyrans chebi_ontology owl:Class CHEBI:145800 biolink:NamedThing AS1842856 A quinolone that is 4-quinolone substituted at positions 1, 3, 5, 6 and 7 by ethyl, carboxy, amino, fluorine, and cyclohexylamino groups, respectively. It can directly bind to and block the transcription activity of the active forkhead box protein O1 (Foxo1), but not the Ser256-phosphorylated form. It induces cell death and growth arrest in Burkitt lymphoma cell lines at low concentrations. chebi589dcat7 5-amino-7-(cyclohexylamino)-1-ethyl-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid|AS 1842856|5-amino-7-(cyclohexylamino)-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid|AS-1842856|FOXO1 inhibitor 0 C18H22FN3O3 InChI=1S/C18H22FN3O3/c1-2-22-9-11(18(24)25)17(23)14-13(22)8-12(15(19)16(14)20)21-10-6-4-3-5-7-10/h8-10,21H,2-7,20H2,1H3,(H,24,25) MOMCHYGXXYBDCD-UHFFFAOYSA-N 347.390 347.16452 C=1(C2=C(C=C(C1F)NC3CCCCC3)N(C=C(C2=O)C(O)=O)CC)N PMID:30404794|PMID:20736318|PMID:25483084|PMID:31655022|PMID:31298345|PMID:30611853|PMID:28687587|PMID:31042779|PMID:24807827|PMID:31557894|PMID:26239835|PMID:26502358|PMID:31146723|PMID:27260854|PMID:31085234|PMID:28215713|CAS:836620-48-5|PMID:31579588|PMID:28888048|PMID:29157981 chebi_ontology owl:Class CHEBI:26512 biolink:NamedThing quinolinemonocarboxylic acid Any aromatic carboxylic acid that contains a quinoline moiety that is substituted by one carboxy substituent. chebi589dcat7 quinolinemonocarboxylic acids chebi_ontology owl:Class CHEBI:7569 biolink:NamedThing nigericin A polyether antibiotic which affects ion transport and ATPase activity in mitochondria. It is produced by Streptomyces hygroscopicus. chebi589dcat7 Polyetherin A|(2R)-2-[(2R,3S,6R)-6-{[(2S,4R,5R,7R,9R,10R)-2-{(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-2,3'-dimethyloctahydro-2,2'-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl]methyl}-3-methyltetrahydro-2H-pyran-2-yl]propanoic acid|Helixin C|Azalomycin M 0 C40H68O11 InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+/m0/s1 DANUORFCFTYTSZ-SJSJOXFOSA-N 724.96130 724.47616 [H][C@@]1(CC[C@H](C)[C@@]([H])(O1)[C@@H](C)C(O)=O)C[C@@H]1C[C@@H](OC)[C@@H](C)[C@]2(O1)O[C@@](C)(C[C@H]2C)[C@@]1([H])CC[C@](C)(O1)[C@]1([H])O[C@]([H])(C[C@@H]1C)[C@@]1([H])O[C@@](O)(CO)[C@H](C)C[C@@H]1C CHEBI:530451 PMID:7638257|Patent:US3555150|PMID:10341035|PMID:9770325|PMID:20709811|PMID:15595852|PMID:8913333|VSDB:2572|PMID:20951746|KNApSAcK:C00018750|PMID:17618633|Beilstein:74670|PMID:9018148|Reaxys:74670|PMID:10996433|PMID:8010949|PMID:22493436|CAS:28380-24-7|PMID:8895841|PMID:20678563|PMID:22327078|Wikipedia:Nigericin|PMID:9178132|PMID:7829226|PMID:21257734|PMID:8076364|PMID:7592045|PMID:8717427|KEGG:C11609|PMID:10516103 chebi_ontology owl:Class CHEBI:36468 biolink:NamedThing polycyclic ether chebi589dcat7 polycyclic ethers chebi_ontology owl:Class CHEBI:147490 biolink:NamedThing N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-Acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide chebi589dcat7 beta-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->3)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->6)-[beta-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->3)]-beta-D-galacto-hexopyranosyl-(1->4)-D-gluco-hexopyranose|WURCS=2.0/3,8,7/[a2122h-1x_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O]/1-2-3-2-3-2-3-2/a4-b1_b3-c1_b6-e1_c3-d1_e4-f1_f3-g1_g3-h1|Gal(b1-3)GlcNAc(b1-3)Gal(b1-4)GlcNAc(b1-6)[Gal(b1-3)GlcNAc(b1-3)]Gal(b1-4)Glc 0 C54H91N3O41 InChI=1S/C54H91N3O41/c1-12(65)55-23-32(74)41(93-53-39(81)45(30(72)19(8-62)90-53)97-49-24(56-13(2)66)43(28(70)17(6-60)86-49)95-51-37(79)33(75)26(68)15(4-58)88-51)21(10-64)91-48(23)84-11-22-31(73)46(40(82)54(92-22)94-42-20(9-63)85-47(83)36(78)35(42)77)98-50-25(57-14(3)67)44(29(71)18(7-61)87-50)96-52-38(80)34(76)27(69)16(5-59)89-52/h15-54,58-64,68-83H,4-11H2,1-3H3,(H,55,65)(H,56,66)(H,57,67)/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,30+,31+,32-,33+,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45+,46+,47?,48-,49+,50+,51+,52+,53+,54+/m1/s1 IIKHZJJYLSFOGG-QGUVIPSYSA-N 1438.302 1437.51280 O([C@H]1[C@@H](O)[C@H](O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)[C@@H]1O)CO[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O)[C@H]6O)CO)[C@H]5NC(=O)C)CO)[C@H]4O)CO)[C@H](O)[C@H]3NC(=O)C)CO)[C@@H]7O[C@@H]([C@@H](O)[C@H](O[C@@H]8O[C@@H]([C@H](O)[C@H](O)[C@H]8O)CO)[C@H]7NC(=O)C)CO GlyGen:G16900UB|GlyTouCan:G16900UB chebi_ontology owl:Class CHEBI:7896 biolink:NamedThing hexadecanoate A long-chain fatty acid anion that is the conjugate base of hexadecanoic acid (palmitic acid); major species at pH 7.3. chebi589dcat7 1-hexyldecanoate|1-pentadecanecarboxylate|hexadecanoate|n-hexadecoate|n-hexadecanoate|(16:0)|palmitate|pentadecanecarboxylate|Hexadecanoic acid, ion(1-)|CH3-[CH2]14-COO(-) -1 C16H31O2 InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/p-1 IPCSVZSSVZVIGE-UHFFFAOYSA-M 255.41610 255.23295 CCCCCCCCCCCCCCCC([O-])=O CHEBI:231736 Reaxys:3589907|Gmelin:344266|HMDB:HMDB0000220|CAS:143-20-4|Beilstein:3589907|MetaCyc:PALMITATE chebi_ontology owl:Class CHEBI:57560 biolink:NamedThing long-chain fatty acid anion A fatty acid anion with a chain length of C13 to C22. chebi589dcat7 a long-chain fatty acid|a long-chain carboxylate|long-chain fatty acid anions -1 CO2R 44.010 43.98983 [O-]C([*])=O CHEBI:13652 chebi_ontology owl:Class CHEBI:89321 biolink:NamedThing DG(22:5(7Z,10Z,13Z,16Z,19Z)/16:0/0:0) chebi589dcat7 1-Docosapentaenoyl-2-palmitoyl-sn-glycerol|Diglyceride|DAG(22:5w3/16:0)|Diacylglycerol(38:5)|DG(22:5/16:0)|Diacylglycerol|DG(38:5)|DG(22:5n3/16:0)|DAG(38:5)|DAG(22:5/16:0)|DAG(22:5n3/16:0)|Diacylglycerol(22:5w3/16:0)|Diacylglycerol(22:5/16:0)|DG(22:5w3/16:0)|Diacylglycerol(22:5n3/16:0)|(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate 0 C41H70O5 InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24-25,39,42H,3-4,6,8-10,12,14-16,19,22-23,26-38H2,1-2H3/b7-5-,13-11-,18-17-,21-20-,25-24-/t39-/m0/s1 JQLFUAQCNIZDSC-BVODOJPOSA-N 642.993 642.52233 O(C[C@](CO)(OC(CCCCCCCCCCCCCCC)=O)[H])C(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O PMID:20671299|HMDB:HMDB0007736 chebi_ontology owl:Class CHEBI:66419 biolink:NamedThing myrciacitrin III A flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 5', methyl group at positions 6 and 8 and a beta-D-glucopyranosyloxy residue at position 2'. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against aldose reductase. chebi589dcat7 2-[(2S)-5,7-dihydroxy-6,8-dimethyl-4-oxo-3,4-dihydro-2H-chromen-2-yl]-4-hydroxyphenyl beta-D-glucopyranoside|(2S)-6,8-dimethyl-5,7,2',5'-tetrahydroxyflavanone-2'-O-beta-D-glucopyranoside 0 C23H26O11 InChI=1S/C23H26O11/c1-8-17(27)9(2)22-16(18(8)28)12(26)6-14(32-22)11-5-10(25)3-4-13(11)33-23-21(31)20(30)19(29)15(7-24)34-23/h3-5,14-15,19-21,23-25,27-31H,6-7H2,1-2H3/t14-,15+,19+,20-,21+,23+/m0/s1 VOYSOOOEBGYFAP-UZLUQKTDSA-N 478.44590 478.14751 Cc1c(O)c(C)c2O[C@@H](CC(=O)c2c1O)c1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O Reaxys:9173871|PMID:11911215 chebi_ontology owl:Class CHEBI:72730 biolink:NamedThing flavanone glycoside A member of the class of flavanones having one or more glycosyl residues attached at unspecified positions. chebi589dcat7 flavanone glycosides chebi_ontology owl:Class CHEBI:38961 biolink:NamedThing 1-phenylethenol chebi589dcat7 1-phenylethenol 0 C8H8O InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H2 VEIIEWOTAHXGKS-UHFFFAOYSA-N 120.14852 120.05751 OC(=C)c1ccccc1 CAS:4383-15-7 chebi_ontology owl:Class CHEBI:33823 biolink:NamedThing enol Alkenols; the term refers specifically to vinylic alcohols, which have the structure HOCR'=CR2. Enols are tautomeric with aldehydes (R' = H) or ketones (R' =/= H). chebi589dcat7 alkenols|enols|enol 0 C2HOR3 41.029 41.00274 OC(=C(*)*)* chebi_ontology owl:Class CHEBI:96706 biolink:NamedThing 1-[[(4S,5S)-8-[(3R)-3-hydroxybut-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propan-2-ylurea chebi589dcat7 0 C23H35N3O6S InChI=1S/C23H35N3O6S/c1-15(2)24-23(29)25(6)13-21-16(3)12-26(17(4)14-27)33(30,31)22-10-9-19(8-7-18(5)28)11-20(22)32-21/h9-11,15-18,21,27-28H,12-14H2,1-6H3,(H,24,29)/t16-,17+,18+,21+/m0/s1 VEFOSOMUCSIFLK-XKGFGPFHSA-N 481.607 481.22466 C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@@H](C)O)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO LINCS:LSM-8085 chebi_ontology owl:Class CHEBI:127977 biolink:NamedThing [(1S,2aS,8bS)-2-(4-oxanylmethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol chebi589dcat7 0 C17H24N2O2 InChI=1S/C17H24N2O2/c20-11-16-17-13-3-1-2-4-14(13)18-9-15(17)19(16)10-12-5-7-21-8-6-12/h1-4,12,15-18,20H,5-11H2/t15-,16-,17+/m1/s1 QQTYRLGWWFXAQY-ZACQAIPSSA-N 288.385 288.18378 C1COCCC1CN2[C@@H]3CNC4=CC=CC=C4[C@@H]3[C@H]2CO LINCS:LSM-39533 chebi_ontology owl:Class CHEBI:36709 biolink:NamedThing aminoquinoline Any member of the class of quinolines in which the quinoline skeleton is substituted by one or more amino or substituted-amino groups. chebi589dcat7 aminoquinoline|aminoquinolines chebi_ontology owl:Class CHEBI:60961 biolink:NamedThing (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid A (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid which has S-configuration at the chiral centre. chebi589dcat7 9(S)-HPOT|9(S)-HPOTE|9(S)-HpOTrE|(9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid|(10E,12Z,15Z)-(9S)-9-hydroperoxyoctadeca-10,12,15-trienoic acid 0 C18H30O4 InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+/t17-/m1/s1 RWKJTIHNYSIIHW-MEBVTJQTSA-N 310.42840 310.21441 CC\C=C/C\C=C/C=C/[C@H](CCCCCCCC(O)=O)OO LIPID_MAPS_instance:LMFA02000018|CAS:111004-08-1|PMID:17085514|PMID:15670154|KEGG:C16321|PMID:11696374|Reaxys:7138252 chebi_ontology owl:Class CHEBI:63238 biolink:NamedThing (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid A lipid hydroperoxide, obtained by the formal substitution of a hydrogen at position 9 of (10E,12Z,15Z)-octadeca-10,12,15-trienoic acid by a hydroperoxy group. chebi589dcat7 (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid 0 C18H30O4 InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+ RWKJTIHNYSIIHW-CUHSZNQNSA-N 310.42840 310.21441 CC\C=C/C\C=C/C=C/C(CCCCCCCC(O)=O)OO Reaxys:15426607 chebi_ontology owl:Class CHEBI:177463 biolink:NamedThing Isopropyl 1-thio-beta-D-glucopyranoside chebi589dcat7 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulanyloxane-3,4,5-triol 0 C9H18O5S InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1 BPHPUYQFMNQIOC-ZEBDFXRSSA-N 238.300 238.08749 S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(C)C Chemspider:2080754 chebi_ontology owl:Class CHEBI:35275 biolink:NamedThing S-glycosyl compound A glycosyl compound arising formally from the elimination of water from a glycosidic hydroxy group and a S atom bound to a carbon atom, thus creating a C-S bond. chebi589dcat7 S-glycoside|S-glycosyl compounds|thioglycosides|S-glycosides|S-glycosyl compound|thioglycoside CHEBI:22048|CHEBI:33577 chebi_ontology owl:Class CHEBI:101742 biolink:NamedThing (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(pyridin-4-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide chebi589dcat7 0 C33H33N5O3S InChI=1S/C33H33N5O3S/c1-33(2,3)42(41)38-21-27-18-28(32(40)36-20-22-10-13-35-14-11-22)37-31(30(27)29(38)12-15-39)26-9-5-8-25(17-26)24-7-4-6-23(16-24)19-34/h4-11,13-14,16-18,29,39H,12,15,20-21H2,1-3H3,(H,36,40)/t29-,42-/m1/s1 AXJWSZCRWHPALT-LIIBOVGXSA-N 579.714 579.23041 CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)NCC5=CC=NC=C5 LINCS:LSM-13104 chebi_ontology owl:Class CHEBI:169490 biolink:NamedThing 3-Carboxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-propanoic acid chebi589dcat7 1-(2-carboxyethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid 0 C15H16N2O4 InChI=1S/C15H16N2O4/c18-13(19)6-5-11-14-9(7-12(16-11)15(20)21)8-3-1-2-4-10(8)17-14/h1-4,11-12,16-17H,5-7H2,(H,18,19)(H,20,21) PPKGNUKJFFAWHY-UHFFFAOYSA-N 288.303 288.11101 OC(=O)C1NC(C=2NC=3C(C2C1)=CC=CC3)CCC(O)=O Chemspider:35013791|HMDB:HMDB0034881 chebi_ontology owl:Class CHEBI:66190 biolink:NamedThing tanariflavanone C A tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5,7, 3' and 4', a geranyl group at position 2' and a 2-hydroxy-3-methylbut-3-en-1yl group at position 6. Isolated from Macaranga tanarius, it exhibits radical scavenging activity. chebi589dcat7 (2S)-2-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,4-dihydroxyphenyl}-5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-en-1-yl)-2,3-dihydro-4H-chromen-4-one|(2S)-5,7,3',4'-tetrahydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-2'-(geranyl)flavanone 0 C30H36O7 InChI=1S/C30H36O7/c1-16(2)7-6-8-18(5)9-10-20-19(11-12-22(31)29(20)35)26-15-25(34)28-27(37-26)14-24(33)21(30(28)36)13-23(32)17(3)4/h7,9,11-12,14,23,26,31-33,35-36H,3,6,8,10,13,15H2,1-2,4-5H3/b18-9+/t23?,26-/m0/s1 YMILJRPIVTZKTL-OCFJWBBSSA-N 508.60260 508.24610 CC(=C)C(O)Cc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccc(O)c(O)c1C\C=C(/C)CCC=C(C)C PMID:15974621|Reaxys:15840359 chebi_ontology owl:Class CHEBI:48715 biolink:NamedThing 7alpha,12alpha,24-trihydroxy-5beta-cholestan-3-one chebi589dcat7 5beta-cholestan-7alpha,12alpha,24-triol-3-one|7alpha,24-dihydroxy-5beta-cholestan-3-one 0 C27H46O4 InChI=1S/C27H46O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h15-17,19-25,29-31H,6-14H2,1-5H3/t16-,17+,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1 OESDJUYDQFBVDE-DEPJWOTISA-N 434.65174 434.33961 [H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)C(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2 LIPID_MAPS_instance:LMST04030172 chebi_ontology owl:Class CHEBI:36843 biolink:NamedThing 7alpha-hydroxy steroid A 7-hydroxy steroid in which the hydroxy group at position 7 has an alpha-configuration. chebi589dcat7 7alpha-hydroxy steroids chebi_ontology owl:Class CHEBI:162375 biolink:NamedThing Pro-His-Val chebi589dcat7 (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoic acid 0 C16H25N5O4 InChI=1S/C16H25N5O4/c1-9(2)13(16(24)25)21-15(23)12(6-10-7-17-8-19-10)20-14(22)11-4-3-5-18-11/h7-9,11-13,18H,3-6H2,1-2H3,(H,17,19)(H,20,22)(H,21,23)(H,24,25)/t11-,12-,13-/m0/s1 LPGSNRSLPHRNBW-AVGNSLFASA-N 351.407 351.19065 O=C(N[C@@H](CC=1NC=NC1)C(=O)N[C@@H](C(C)C)C(O)=O)[C@H]2NCCC2 Chemspider:5731267 chebi_ontology owl:Class CHEBI:121983 biolink:NamedThing N-[[4-(1-naphthalenylmethoxy)phenyl]methylideneamino]-5-nitro-2-pyridinamine chebi589dcat7 0 C23H18N4O3 InChI=1S/C23H18N4O3/c28-27(29)20-10-13-23(24-15-20)26-25-14-17-8-11-21(12-9-17)30-16-19-6-3-5-18-4-1-2-7-22(18)19/h1-15H,16H2,(H,24,26) SFOWSFRAUJGEOT-UHFFFAOYSA-N 398.415 398.13789 C1=CC=C2C(=C1)C=CC=C2COC3=CC=C(C=C3)C=NNC4=NC=C(C=C4)[N+](=O)[O-] LINCS:LSM-33426 chebi_ontology owl:Class CHEBI:129092 biolink:NamedThing [(2S,3R)-1-methylsulfonyl-3-phenyl-6-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol chebi589dcat7 0 C19H23N3O3S InChI=1S/C19H23N3O3S/c1-26(24,25)22-17(12-23)18(15-7-3-2-4-8-15)19(22)13-21(14-19)11-16-9-5-6-10-20-16/h2-10,17-18,23H,11-14H2,1H3/t17-,18-/m1/s1 CMLAFUFOGSEMCZ-QZTJIDSGSA-N 373.471 373.14601 CS(=O)(=O)N1[C@@H]([C@H](C12CN(C2)CC3=CC=CC=N3)C4=CC=CC=C4)CO LINCS:LSM-40643 chebi_ontology owl:Class CHEBI:121026 biolink:NamedThing LSM-32469 chebi589dcat7 0 C9H8N4O5 InChI=1S/C9H8N4O5/c14-10-8-7(12-18-9(8)11-15)5-1-3-6(4-2-5)13(16)17/h1-4,10,14H,11H2 DQRYPKSDSOPAQQ-UHFFFAOYSA-N 252.184 252.04947 C1=CC(=CC=C1C2=NOC(=C2NO)[NH2+][O-])[N+](=O)[O-] LINCS:LSM-32469 chebi_ontology owl:Class CHEBI:9485 biolink:NamedThing Tetrahydroharmine chebi589dcat7 Tetrahydroharmine 0 C13H16N2O InChI=1S/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3/t8-/m1/s1 ZXLDQJLIBNPEFJ-MRVPVSSYSA-N 216.279 216.12626 COc1ccc2c3CCN[C@H](C)c3[nH]c2c1 KNApSAcK:C00001774|KEGG:C09243|CAS:17019-01-1 chebi_ontology owl:Class CHEBI:116008 biolink:NamedThing N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide chebi589dcat7 0 C27H41N3O5 InChI=1S/C27H41N3O5/c1-6-25(31)30-15-18(2)24(34-5)16-29(4)27(33)22-13-12-21(14-23(22)35-17-19(30)3)28-26(32)20-10-8-7-9-11-20/h12-14,18-20,24H,6-11,15-17H2,1-5H3,(H,28,32)/t18-,19+,24+/m1/s1 RENBNVSQSOQEFF-IMWIBFENSA-N 487.633 487.30462 CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCCCC3)OC[C@@H]1C)C)OC)C LINCS:LSM-27464 chebi_ontology owl:Class CHEBI:92129 biolink:NamedThing 1-[4-[(5-bromo-2-pyridinyl)-[(4-chlorophenyl)methyl]amino]butyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea chebi589dcat7 0 C23H28BrClN6S InChI=1S/C23H28BrClN6S/c24-19-7-10-22(29-14-19)31(16-18-5-8-20(25)9-6-18)13-2-1-11-27-23(32)28-12-3-4-21-15-26-17-30-21/h5-10,14-15,17H,1-4,11-13,16H2,(H,26,30)(H2,27,28,32) ISTWZTLJICEOOO-UHFFFAOYSA-N 535.932 534.09681 C1=CC(=CC=C1CN(CCCCNC(=S)NCCCC2=CN=CN2)C3=NC=C(C=C3)Br)Cl LINCS:LSM-2136 chebi_ontology owl:Class CHEBI:38207 biolink:NamedThing aminopyridine Compounds containing a pyridine skeleton substituted by one or more amine groups. chebi589dcat7 aminopyridines chebi_ontology owl:Class CHEBI:66421 biolink:NamedThing myrciacitrin V A flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 2' and 5', methyl groups at positions 6 and 8 and a (6''-O-p-hydroxybenzoyl)-beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against aldose reductase. chebi589dcat7 (2S)-6,8-dimethyl-5,7,2',5'-tetrahydroxyflavanone7-O-(6''-O-p-hydroxybenzoyl)-beta-D-glucopyranoside|(2S)-2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(4-hydroxybenzoyl)-beta-D-glucopyranoside 0 C30H30O13 InChI=1S/C30H30O13/c1-12-23(35)22-19(34)10-20(17-9-16(32)7-8-18(17)33)41-28(22)13(2)27(12)43-30-26(38)25(37)24(36)21(42-30)11-40-29(39)14-3-5-15(31)6-4-14/h3-9,20-21,24-26,30-33,35-38H,10-11H2,1-2H3/t20-,21+,24+,25-,26+,30-/m0/s1 UNSZUCUHDNOPMN-FJPKCJJDSA-N 598.55140 598.16864 Cc1c(O)c2C(=O)C[C@H](Oc2c(C)c1O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)c1cc(O)ccc1O Reaxys:9178375|PMID:11911215 chebi_ontology owl:Class CHEBI:38739 biolink:NamedThing trihydroxyflavanone A hydroxyflavanone carrying three hydroxy substituents. chebi589dcat7 trihydroxyflavanones chebi_ontology owl:Class CHEBI:30999 biolink:NamedThing levoglucosenone chebi589dcat7 (1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one|(1S)-6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one|1,6-anhydro-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose 0 C6H6O3 InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1 HITOXZPZGPXYHY-UJURSFKZSA-N 126.11004 126.03169 O=C1C=C[C@H]2CO[C@@H]1O2 Patent:US5041566|CAS:37112-31-5 chebi_ontology owl:Class CHEBI:24965 biolink:NamedThing deoxyketohexose Any ketohexose having at least one hydroxy group replaced by hydrogen. chebi589dcat7 deoxyketohexoses|ketodeoxyhexoses|deoxyketohexose|ketodeoxyhexose chebi_ontology owl:Class CHEBI:104388 biolink:NamedThing N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide chebi589dcat7 0 C26H39N3O6 InChI=1S/C26H39N3O6/c1-6-24(30)29-14-17(2)23(33-5)15-28(4)26(32)21-8-7-20(13-22(21)35-16-18(29)3)27-25(31)19-9-11-34-12-10-19/h7-8,13,17-19,23H,6,9-12,14-16H2,1-5H3,(H,27,31)/t17-,18+,23+/m1/s1 MDHLDPDUZLKUJE-STSQHVNTSA-N 489.605 489.28389 CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@@H]1C)C)OC)C LINCS:LSM-15752 chebi_ontology owl:Class CHEBI:108414 biolink:NamedThing 2-(4-methoxyphenyl)-5-[1-[(2-methylpropan-2-yl)oxy-oxomethyl]-4-piperidinyl]-6-pyrazolo[1,5-a]pyrimidinecarboxylic acid ethyl ester chebi589dcat7 0 C26H32N4O5 InChI=1S/C26H32N4O5/c1-6-34-24(31)20-16-30-22(15-21(28-30)17-7-9-19(33-5)10-8-17)27-23(20)18-11-13-29(14-12-18)25(32)35-26(2,3)4/h7-10,15-16,18H,6,11-14H2,1-5H3 GGBFBHKVPYQVAS-UHFFFAOYSA-N 480.557 480.23727 CCOC(=O)C1=CN2C(=CC(=N2)C3=CC=C(C=C3)OC)N=C1C4CCN(CC4)C(=O)OC(C)(C)C LINCS:LSM-19790 chebi_ontology owl:Class CHEBI:58440 biolink:NamedThing quinoline-4-carboxylate A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of quinoline-4-carboxylic acid. chebi589dcat7 quinoline-4-carboxylate|quinoline-4-carboxylic acid anion|quinoline-4-carboxylic acid(1-) -1 C10H6NO2 InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)/p-1 VQMSRUREDGBWKT-UHFFFAOYSA-M 172.161 172.04040 C12=C(N=CC=C1C([O-])=O)C=CC=C2 Beilstein:3905939|Gmelin:408549 chebi_ontology owl:Class CHEBI:35757 biolink:NamedThing monocarboxylic acid anion A carboxylic acid anion formed when the carboxy group of a monocarboxylic acid is deprotonated. chebi589dcat7 a monocarboxylate|Carboxylate|monocarboxylic acid anions|Monocarboxylate|monocarboxylates -1 CO2R 44.01000 43.98983 [O-]C([*])=O CHEBI:25382|CHEBI:3407|CHEBI:13657 KEGG:C00060 chebi_ontology owl:Class CHEBI:141894 biolink:NamedThing Cymoside chebi589dcat7 0 C27H34N2O10 InChI=1S/C27H34N2O10/c1-3-11-13-8-17-27-18(12-6-4-5-7-14(12)29-27)15(9-28-17)37-25(26(13,27)24(34)35-2)39-22(11)38-23-21(33)20(32)19(31)16(10-30)36-23/h3-7,11,13,15-23,25,28-33H,1,8-10H2,2H3/t11?,13?,15-,16+,17+,18?,19+,20-,21+,22-,23-,25-,26?,27+/m1/s1 WDWBIMUMOSJVDO-DTXSXHOTSA-N 546.567 546.22135 C=CC1C2C[C@]3([C@@]45C(C6=CC=CC=C6N4)[C@@](CN3)(O[C@@](C25C(=O)OC)(O[C@]1(O[C@@H]7[C@H]([C@@H]([C@H]([C@H](CO)O7)O)O)O)[H])[H])[H])[H] chebi_ontology owl:Class CHEBI:65323 biolink:NamedThing monoterpenoid indole alkaloid A terpenoid indole alkaloid which is biosynthesised from L-tryptophan and diisoprenoid (usually secolaganin) building blocks. chebi589dcat7 monoterpenoid indole alkaloids PMID:22679912|PMID:18280746|PMID:21425787|PMID:20717879 chebi_ontology owl:Class CHEBI:82725 biolink:NamedThing ovothiol C zwitterion An L-alpha-amino acid zwitterion formed from ovothiol C by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. chebi589dcat7 (2S)-2-(dimethylazaniumyl)-3-(1-methyl-4-sulfanyl-1H-imidazol-5-yl)propanoate 0 C9H15N3O2S InChI=1S/C9H15N3O2S/c1-11(2)7(9(13)14)4-6-8(15)10-5-12(6)3/h5,7,15H,4H2,1-3H3,(H,13,14)/t7-/m0/s1 ONAWDGXCZMVYMN-ZETCQYMHSA-N 229.29900 229.08850 C[NH+](C)[C@@H](Cc1c(S)ncn1C)C([O-])=O PMID:21247153|PMID:8033907 chebi_ontology owl:Class CHEBI:59869 biolink:NamedThing L-alpha-amino acid zwitterion Zwitterionic form of an L-alpha-amino acid having an anionic carboxy group and a protonated amino group. chebi589dcat7 an L-alpha-amino acid|L-alpha-amino acid zwitterions 0 C2H4NO2R 74.059 74.02420 [NH3+][C@@H]([*])C([O-])=O chebi_ontology owl:Class CHEBI:167903 biolink:NamedThing PJ34(1+) A tertiary ammonium ion obtained by protonation of the tertiary amino group of PJ34. It is the major species at pH 7.3. chebi589dcat7 N,N-dimethyl-2-oxo-2-[(6-oxo-5,6-dihydrophenanthridin-2-yl)amino]ethanaminium|PJ-34 cation|PJ34 cation|PJ 34 cation|PJ-34(1+)|N,N-dimethyl-2-oxo-2-[(6-oxo-5,6-dihydrophenanthridin-2-yl)amino]ethan-1-aminium|PJ 34(1+) +1 C17H18N3O2 InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)/p+1 UYJZZVDLGDDTCL-UHFFFAOYSA-O 296.349 296.13935 C[NH+](C)CC(=O)NC1=CC2=C(NC(=O)C3=CC=CC=C23)C=C1 chebi_ontology owl:Class CHEBI:137982 biolink:NamedThing tertiary ammonium ion An organic cation obtained by protonation of the amino group of any tertiary amino compound. chebi589dcat7 tertiary amine(1+)|tertiary ammonium ions|a tertiary amine +1 HNR3 15.015 15.01090 [NH+](*)(*)* chebi_ontology owl:Class CHEBI:50714 biolink:NamedThing hexahomomethionine A sulfur-containing amino acid consisting of 2-aminodecanoic acid having a methylthio substituent at the 10-position. chebi589dcat7 2-amino-10-(methylsulfanyl)decanoic acid 0 C11H23NO2S InChI=1S/C11H23NO2S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14) XVGBKWQWYRNGDG-UHFFFAOYSA-N 233.37186 233.14495 CSCCCCCCCCC(N)C(O)=O KNApSAcK:C00007649|KEGG:C17233 chebi_ontology owl:Class CHEBI:26834 biolink:NamedThing sulfur-containing amino acid chebi589dcat7 sulfur-containing amino acids chebi_ontology owl:Class CHEBI:53659 biolink:NamedThing EC 1.4.3.22 (diamine oxidase) inhibitor An EC 1.4.3.* (oxidoreductase acting on donor CH-NH2 group, oxygen as acceptor) inhibitor that interferes with the action of diamine oxidase (EC 1.4.3.22). chebi589dcat7 histaminase inhibitor|histamine:oxygen oxidoreductase (deaminating) inhibitor|diamine oxidase inhibitor|EC 1.4.3.22 inhibitors|histaminase inhibitors|histamine:oxygen oxidoreductase (deaminating) inhibitors|diamine oxidase (EC 1.4.3.22) inhibitor|EC 1.4.3.22 inhibitor|diamine oxidase (EC 1.4.3.22) inhibitors|EC 1.4.3.22 (diamine oxidase) inhibitors|diamine oxidase inhibitors Wikipedia:Diamine_oxidase chebi_ontology owl:Class CHEBI:76861 biolink:NamedThing EC 1.4.3.* (oxidoreductase acting on donor CH-NH2 group, oxygen as acceptor) inhibitor An EC 1.4.* (oxidoreductase acting on donor CH-NH2 group) inhibitor that interferes with the action of any such enzyme using oxygen as acceptor (EC 1.4.3.*). chebi589dcat7 oxidoreductase acting on donor CH-NH2 group, oxygen as acceptor (EC 1.4.3.*) inhibitor|EC 1.4.3.* inhibitor|EC 1.4.3.* inhibitors|oxidoreductase acting on donor CH-NH2 group, oxygen as acceptor (EC 1.4.3.*) inhibitors|EC 1.4.3.* (oxidoreductase acting on donor CH-NH2 group, oxygen as acceptor) inhibitors chebi_ontology owl:Class CHEBI:138305 biolink:NamedThing (21S)-21,22-epoxypolypoda-8(26)-13,17-trien-3beta-ol A triterpenoid that is an intermediate in the biosynthesis of alpha-onocerin by the fern Lycopodium clavatum. chebi589dcat7 (2S,4aR,5S,8aR)-5-{(3E,7E)-10-[(2S)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dien-1-yl}-1,1,4a-trimethyl-6-methylidenedecahydronaphthalen-2-ol|polypoda-8(26),13,17-trien-21,22-epoxy-3beta-ol|pre-alpha-onocerin 0 C30H50O2 InChI=1S/C30H50O2/c1-21(11-9-12-22(2)15-18-27-29(6,7)32-27)13-10-14-24-23(3)16-17-25-28(4,5)26(31)19-20-30(24,25)8/h12-13,24-27,31H,3,9-11,14-20H2,1-2,4-8H3/b21-13+,22-12+/t24-,25-,26-,27-,30+/m0/s1 YOXYJGZFQYXPHZ-AEBUGLRVSA-N 442.718 442.38108 C1C[C@@H](C([C@]2([C@]1([C@H](C(CC2)=C)CC/C=C(/CC/C=C(/CC[C@H]3C(O3)(C)C)\C)\C)C)[H])(C)C)O PMID:26663356|Reaxys:29170306|MetaCyc:CPD-20474 chebi_ontology owl:Class CHEBI:78840 biolink:NamedThing olefinic compound Any organic molecular entity that contains at least one C=C bond. chebi589dcat7 olefinic compounds chebi_ontology owl:Class CHEBI:117665 biolink:NamedThing 1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea chebi589dcat7 0 C30H47N5O6 InChI=1S/C30H47N5O6/c1-19-16-35(20(2)18-36)29(37)25-15-24(33(6)7)12-13-26(25)40-21(3)11-9-10-14-39-27(19)17-34(8)30(38)31-28-22(4)32-41-23(28)5/h12-13,15,19-21,27,36H,9-11,14,16-18H2,1-8H3,(H,31,38)/t19-,20+,21-,27-/m1/s1 AQPDNHSQVUKPGE-FGCFSOHPSA-N 573.725 573.35263 C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C LINCS:LSM-29114 chebi_ontology owl:Class CHEBI:137476 biolink:NamedThing 14,15-epoxy-20-hydroxy-(5Z,8Z,11Z)-icosatrienoate An icosanoid anion that is the conjugate base of 14,15-epoxy-20-hydroxy-(5Z,8Z,11Z)-icosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. chebi589dcat7 (5Z,8Z,11Z)-13-[3-(5-hydroxypentyl)oxiran-2-yl]trideca-5,8,11-trienoate|20-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate|20,14(15)-HEET(1-)|20-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-eicosatrienoate|14,15-epoxy-20-hydroxy-(5Z,8Z,11Z)-eicosatrienoate -1 C20H31O4 InChI=1S/C20H32O4/c21-17-13-9-11-15-19-18(24-19)14-10-7-5-3-1-2-4-6-8-12-16-20(22)23/h1,3-4,6-7,10,18-19,21H,2,5,8-9,11-17H2,(H,22,23)/p-1/b3-1-,6-4-,10-7- BLHHGTASRFNKLG-TVQVUPQZSA-M 335.459 335.22278 C(CCCO)CC1C(C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O1 PMID:15145985 chebi_ontology owl:Class CHEBI:130248 biolink:NamedThing (2-fluorophenyl)-[(2R,3R)-2-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone chebi589dcat7 0 C20H21FN2O4S InChI=1S/C20H21FN2O4S/c1-28(26,27)23-17(11-24)18(14-7-3-2-4-8-14)20(23)12-22(13-20)19(25)15-9-5-6-10-16(15)21/h2-10,17-18,24H,11-13H2,1H3/t17-,18+/m0/s1 WBKLPYUDVKUXGC-ZWKOTPCHSA-N 404.457 404.12061 CS(=O)(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3=CC=CC=C3F)C4=CC=CC=C4)CO LINCS:LSM-41797 chebi_ontology owl:Class CHEBI:31262 biolink:NamedThing benserazide hydrochloride A hydrochloride that is the monohydrochloride salt of benserazide. An aromatic-L-amino-acid decarboxylase inhibitor (DOPA decarboxylase inhibitor) that does not enter the central nervous system, it is used as an adjunct to levodopa in the treatment of parkinsonism. By preventing the conversion of levodopa to dopamine in the periphery, it causes an increase in the amount of levodopa reaching the central nervous system and so reduces the required dose. Benserazide hydrochloride has no antiparkinson actions when given alone. chebi589dcat7 Ro 4-4602/001|2'-(2,3,4-trihydroxybenzyl)-DL-serinohydrazide monohydrochloride|2-amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)propanehydrazide hydrochloride|DL-serine 2-(2,3,4-trihydroxybenzyl)hydrazine hydrochloride|3-hydroxy-1-oxo-1-[2-(2,3,4-trihydroxybenzyl)hydrazinyl]propan-2-aminium chloride|benserazide HCl 0 C10H16ClN3O5 InChI=1S/C10H15N3O5.ClH/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16;/h1-2,6,12,14-17H,3-4,11H2,(H,13,18);1H ULFCBIUXQQYDEI-UHFFFAOYSA-N 293.70400 293.07785 Cl.NC(CO)C(=O)NNCc1ccc(O)c(O)c1O KEGG:D01653|Reaxys:6494463|CAS:14919-77-8 chebi_ontology owl:Class CHEBI:50393 biolink:NamedThing warfarin(1-) A racemate comprising equal amounts of (R)- and (S)-warfarin(1-). chebi589dcat7 2-oxo-3-(3-oxo-1-phenylbutyl)-2H-benzopyran-4-olate -1 C19H15O4 307.321 307.09703 chebi_ontology owl:Class CHEBI:60911 biolink:NamedThing racemate A racemate is an equimolar mixture of a pair of enantiomers. chebi589dcat7 melange racemique|racemic mixture|racemates chebi_ontology owl:Class CHEBI:168320 biolink:NamedThing 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside chebi589dcat7 [3,4,5-trihydroxy-6-(2,3,4-trihydroxy-3-methylbutoxy)oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 0 C21H30O12 InChI=1S/C21H30O12/c1-21(29,10-22)15(24)9-32-20-19(28)18(27)17(26)14(33-20)8-31-16(25)6-4-11-3-5-12(23)13(7-11)30-2/h3-7,14-15,17-20,22-24,26-29H,8-10H2,1-2H3/b6-4+ BZWPYDSZGOMZNC-GQCTYLIASA-N 474.459 474.17373 O1C(C(O)C(O)C(O)C1OCC(O)C(O)(CO)C)COC(=O)/C=C/C2=CC(OC)=C(O)C=C2 HMDB:HMDB0036214 chebi_ontology owl:Class CHEBI:52782 biolink:NamedThing O-acyl carbohydrate A carbohydrate derivative in which the hydrogen atom of at least one alcoholic hydroxy group of a carbohydrate has been replaced by an acyl substituent. chebi589dcat7 O-acyl carbohydrates chebi_ontology owl:Class CHEBI:130160 biolink:NamedThing LSM-41710 chebi589dcat7 0 C22H33N3O3 InChI=1S/C22H33N3O3/c1-6-8-16-9-11-17(12-10-16)21-18(13-24(5)20(27)7-2)25(19(21)14-26)22(28)23-15(3)4/h6,8-12,15,18-19,21,26H,7,13-14H2,1-5H3,(H,23,28)/t18-,19+,21+/m0/s1 YDHFMTCRVQBOGL-QKNQBKEWSA-N 387.517 387.25219 CCC(=O)N(C)C[C@H]1[C@H]([C@H](N1C(=O)NC(C)C)CO)C2=CC=C(C=C2)C=CC LINCS:LSM-41710 chebi_ontology owl:Class CHEBI:66180 biolink:NamedThing sch 54445 An organic heteroheptacyclic compound isolated from the fermentation culture broth of Actinoplanes sp. It is a broad-spectrum antifungal agent. chebi589dcat7 (1S,4R,4aS,8aR,17aS)-13-amino-12-(butan-2-yl)-10-chloro-1,15,16-trihydroxy-4-methoxy-4a,8a,13,17a-tetrahydro-1H-chromeno[2',3':6,7][1,3]dioxino[4',5',6':4,5]naphtho[2,1-g]isoquinoline-14,17(4H,9H)-dione 0 C30H29ClN2O9 InChI=1S/C30H29ClN2O9/c1-4-10(2)13-7-11-18(30(38)33(13)32)24(35)17-12(23(11)31)8-16-20-21(17)26(37)22-25(36)19-14(34)5-6-15(39-3)27(19)42-29(22)28(20)41-9-40-16/h5-7,10,14-16,19,27,34-35,37H,4,8-9,32H2,1-3H3/t10?,14-,15+,16+,19+,27+/m0/s1 LGOPVBMUGSRUOT-NLGWJYKOSA-N 597.01200 596.15616 [H][C@]12Cc3c(Cl)c4cc(C(C)CC)n(N)c(=O)c4c(O)c3-c3c(O)c4C(=O)[C@@]5([H])[C@@H](O)C=C[C@@H](OC)[C@@]5([H])Oc4c(OCO1)c23 PMID:9170295 chebi_ontology owl:Class CHEBI:161816 biolink:NamedThing Cys-Tyr-Tyr chebi589dcat7 (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid 0 C21H25N3O6S InChI=1S/C21H25N3O6S/c22-16(11-31)19(27)23-17(9-12-1-5-14(25)6-2-12)20(28)24-18(21(29)30)10-13-3-7-15(26)8-4-13/h1-8,16-18,25-26,31H,9-11,22H2,(H,23,27)(H,24,28)(H,29,30)/t16-,17-,18-/m0/s1 ZKAUCGZIIXXWJQ-BZSNNMDCSA-N 447.510 447.14641 SC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(O)=O chebi_ontology owl:Class CHEBI:48673 biolink:NamedThing beta-D-sorbofuranose A D-sorbofuranose with a beta-configuration at the anomeric center. chebi589dcat7 beta-D-sorbofuranose 0 C6H12O6 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1 RFSUNEUAIZKAJO-JGWLITMVSA-N 180.15588 180.06339 OC[C@H]1O[C@](O)(CO)[C@H](O)[C@H]1O Beilstein:3588375 chebi_ontology owl:Class CHEBI:48670 biolink:NamedThing D-sorbofuranose The D-stereoisomer of sorbofuranose. chebi589dcat7 D-sorbofuranose 0 C6H12O6 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1 RFSUNEUAIZKAJO-IANNHFEVSA-N 180.15588 180.06339 OC[C@H]1OC(O)(CO)[C@H](O)[C@H]1O Beilstein:8484532 chebi_ontology owl:Class CHEBI:155541 biolink:NamedThing CID 91853999 chebi589dcat7 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-alpha-D-manno-hexopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->6)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->6)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)]-alpha-D-manno-hexopyranosyl-(1->6)]-beta-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-D-gluco-hexopyranose|NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[NeuAc(a2-6)Gal(b1-4)GlcNAc(b1-2)[NeuAc(a2-6)Gal(b1-4)GlcNAc(b1-4)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc|WURCS=2.0/6,14,13/[a2122h-1x_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-2-5-6-4-2-5-6-2-5-6/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e4-f1_f3-g2_h2-i1_h4-l1_i4-j1_j6-k2_l4-m1_m6-n2 0 C109H178N8O80 InChI=1S/C109H178N8O80/c1-26(129)110-51-34(137)9-107(104(165)166,194-86(51)59(143)37(140)12-118)172-24-49-63(147)72(156)75(159)98(183-49)187-81-43(18-124)178-95(56(68(81)152)115-31(6)134)186-85-47(22-128)181-102(92(77(85)161)193-97-58(117-33(8)136)70(154)82(44(19-125)180-97)188-99-76(160)73(157)64(148)50(184-99)25-173-108(105(167)168)10-35(138)52(111-27(2)130)87(195-108)60(144)38(141)13-119)171-23-48-66(150)89(78(162)100(182-48)189-83-45(20-126)177-94(55(69(83)153)114-30(5)133)185-80-42(17-123)174-93(164)54(67(80)151)113-29(4)132)191-103-91(74(158)62(146)40(15-121)176-103)192-96-57(116-32(7)135)71(155)84(46(21-127)179-96)190-101-79(163)90(65(149)41(16-122)175-101)197-109(106(169)170)11-36(139)53(112-28(3)131)88(196-109)61(145)39(142)14-120/h34-103,118-128,137-164H,9-25H2,1-8H3,(H,110,129)(H,111,130)(H,112,131)(H,113,132)(H,114,133)(H,115,134)(H,116,135)(H,117,136)(H,165,166)(H,167,168)(H,169,170)/t34-,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-,64-,65-,66+,67+,68+,69+,70+,71+,72-,73-,74-,75+,76+,77-,78-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89-,90-,91-,92-,93?,94-,95-,96-,97-,98-,99-,100-,101-,102-,103+,107+,108+,109-/m0/s1 DFKYIMLYJHSEGB-BAUYNRGDSA-N 2880.599 2879.01062 O([C@H]1[C@H](O)[C@H](O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]3CO)O)[C@H]1O)CO[C@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O)[C@H]6O)CO[C@]7(O[C@H]([C@H](NC(=O)C)[C@@H](O)C7)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H]5NC(=O)C)CO)[C@H](O)[C@@H]4O[C@@H]8O[C@@H]([C@@H](O[C@@H]9O[C@@H]([C@H](O)[C@H](O)[C@H]9O)CO[C@]%10(O[C@H]([C@H](NC(=O)C)[C@@H](O)C%10)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H]8NC(=O)C)CO)CO)[C@H]%11O[C@@H]([C@@H](O)[C@H](O)[C@@H]%11O[C@@H]%12O[C@@H]([C@@H](O[C@@H]%13O[C@@H]([C@H](O)[C@H](O[C@]%14(O[C@H]([C@H](NC(=O)C)[C@@H](O)C%14)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]%13O)CO)[C@H](O)[C@H]%12NC(=O)C)CO)CO GlyTouCan:G98790NR|GlyGen:G98790NR chebi_ontology owl:Class CHEBI:156350 biolink:NamedThing protoaustinoid A chebi589dcat7 protoaustinoid A 0 C26H38O5 InChI=1S/C26H38O5/c1-14-19(28)24(6)13-17-23(5)11-10-18(27)22(3,4)16(23)9-12-25(17,7)26(15(24)2,20(14)29)21(30)31-8/h14,16-18,27H,2,9-13H2,1,3-8H3/t14-,16-,17+,18-,23-,24-,25+,26+/m1/s1 RYGSIWHMOJZNHQ-LXDQHLFBSA-N 430.585 430.27192 [C@@]12([C@@]3([C@]([C@]4([C@](CC3)(C([C@@H](CC4)O)(C)C)[H])C)(C[C@](C1=C)(C(=O)[C@H](C2=O)C)C)[H])C)C(=O)OC PMID:23865690 chebi_ontology owl:Class CHEBI:26878 biolink:NamedThing tertiary alcohol A tertiary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has three other carbon atoms attached to it. chebi589dcat7 tertiary alcohols|tertiary alcohol 0 C4H7OR3 71.09780 71.04969 OC(C[*])(C[*])C[*] chebi_ontology owl:Class CHEBI:63687 biolink:NamedThing (-)-(11S,2'R)-erythro-mefloquine An optically active form of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol having (-)-(11S,2'R)-erythro-configuration. An antimalarial agent, used in racemic form, which acts as a blood schizonticide; its mechanism of action is unknown. chebi589dcat7 [(11S,2'R)-2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol|(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl][(2R)-piperidin-2-yl]methanol|(-)-Mefloquine 0 C17H16F6N2O InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m1/s1 XEEQGYMUWCZPDN-DOMZBBRYSA-N 378.31220 378.11668 O[C@H]([C@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F LINCS:LSM-5525|CAS:51742-87-1|Reaxys:5629059 chebi_ontology owl:Class CHEBI:63681 biolink:NamedThing [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol An organofluorine compound that consists of quinoline bearing trifluoromethyl substituents at positions 2 and 8 as well as a (2-piperidinyl)hydroxymethyl substituent at position 4. chebi589dcat7 alpha-2-piperidinyl-2,8-bis(trifluoromethyl)-4-quinolinemethanol|[2,8-bis(trifluoromethyl)quinolin-4-yl](piperidin-2-yl)methanol|alpha-2-Piperidinyl-2,8-bis(trifluoromethyl)-4-quinolinemethanol 0 C17H16F6N2O InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2 XEEQGYMUWCZPDN-UHFFFAOYSA-N 378.31220 378.11668 OC(C1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F KEGG:D04895|Reaxys:766168|KEGG:C07633|CAS:49752-90-1|CAS:53230-10-7|LINCS:LSM-5180 chebi_ontology owl:Class CHEBI:7573 biolink:NamedThing nilutamide chebi589dcat7 nilutamide|5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione|5,5-Dimethyl-3-(alpha,alpha,alpha-trifluoro-4-nitro-m-tolyl)hydantoin|nilutamidum|Nilutamide|Nilandron|nilutamida 0 C12H10F3N3O4 InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20) XWXYUMMDTVBTOU-UHFFFAOYSA-N 317.22070 317.06234 CC1(C)NC(=O)N(C1=O)c1ccc(c(c1)C(F)(F)F)[N+]([O-])=O Wikipedia:Nilutamide|KEGG:D00965|LINCS:LSM-2513|Patent:DE2649925|DrugBank:DB00665|Drug_Central:1933|KEGG:C08164|Beilstein:841906|Patent:US4097578|CAS:63612-50-0 chebi_ontology owl:Class CHEBI:55370 biolink:NamedThing imidazolidinone An imidazolidine containing one or more oxo groups. chebi589dcat7 imidazolidinones chebi_ontology owl:Class CHEBI:137695 biolink:NamedThing 1-amino-15-oxo-4,7,10-trioxa-14-azaoctadecan-18-oic acid A polyether that is 4,7,10-trioxatridecane substituted at positions 1 and 13 by an amino group and a 3-carboxypropanamido group respectively. Flexible and hydrophilic, it is used as an extended linker in solid-phase immunoassays. chebi589dcat7 1,13-diamino-4,7,10-trioxatridecansuccinamic acid|Ttds|1,13-diamino-4,7,10-trioxatridecanesuccinamic acid|1-amino-15-oxo-4,7,10-trioxa-14-azaoctadecan-18-oic acid 0 C14H28N2O6 InChI=1S/C14H28N2O6/c15-5-1-7-20-9-11-22-12-10-21-8-2-6-16-13(17)3-4-14(18)19/h1-12,15H2,(H,16,17)(H,18,19) FRJNIHLOMXIQKH-UHFFFAOYSA-N 320.382 320.19474 NCCCOCCOCCOCCCNC(CCC(O)=O)=O Reaxys:18870896|PMID:28403522 chebi_ontology owl:Class CHEBI:50994 biolink:NamedThing primary amino compound A compound formally derived from ammonia by replacing one hydrogen atom by an organyl group. chebi589dcat7 primary amino compounds chebi_ontology owl:Class CHEBI:80571 biolink:NamedThing Glutathionylaminopropylcadaverine chebi589dcat7 0 C18H36N6O5S InChI=1S/C18H36N6O5S/c19-7-2-1-3-8-21-9-4-10-22-16(26)11-23-17(27)14(12-30)24-15(25)6-5-13(20)18(28)29/h13-14,21,30H,1-12,19-20H2,(H,22,26)(H,23,27)(H,24,25)(H,28,29)/t13-,14-/m0/s1 OPWUFXYXNVOKQD-KBPBESRZSA-N 448.58100 448.24679 NCCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O KEGG:C16566 chebi_ontology owl:Class CHEBI:59030 biolink:NamedThing oleandrin A steroid saponin that consists of oleandrigenin having a 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl residue attached to the oxygen function at position 3. chebi589dcat7 Neriolin|Folinerin|(3beta,5beta,16beta)-16-acetoxy-3-[(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-14-hydroxycard-20(22)-enolide|Oleandrina|Neriostene|Foliandrin 0 C32H48O9 InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1 JLPDBLFIVFSOCC-XYXFTTADSA-N 576.71810 576.32983 [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H]([C@H](C[C@]34O)OC(C)=O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1 Drug_Central:3399|PMID:23073998|PMID:10438974|PMID:24375780|CAS:465-16-7|Reaxys:101529|PMID:26444270|Wikipedia:Oleandrin|PMID:24172227|PMID:24431454 chebi_ontology owl:Class CHEBI:61655 biolink:NamedThing steroid saponin Any saponin derived from a hydroxysteroid. chebi589dcat7 sterol glycosides|steroid saponins|glycosteroids|steryl glycoside|steroid glycosides|steroidal glycosides|steroidal glycoside|steroid glycoside|sterol glycoside|glycosteroid|glycosyl steroids|glycosyl steroid|steryl glycosides PMID:18486659|PMID:20846658|PMID:20346608 chebi_ontology owl:Class CHEBI:53598 biolink:NamedThing poly(3,9-carbazole) macromolecule A macromolecule composed of repeating 3,9-linked substituted or unsubstituted carbazole units. chebi589dcat7 3,9-polycarbazoles|poly(3,9-carbazole)s|poly(3,9-carbazole) chebi_ontology owl:Class CHEBI:53591 biolink:NamedThing polycarbazole macromolecule A macromolecule composed of linked carbazole units. chebi589dcat7 poly(carbazole)s|polycarbazole|polycarbazoles chebi_ontology owl:Class CHEBI:91009 biolink:NamedThing 9,10-dimethoxypterocarpan-3-O-beta-D-glucoside A member of the class of pterocarpans that is 3-hydroxy-9,10-dimethoxypterocarpan in which the phenol hydrogen is replaced by a beta-D-glucosyl residue. chebi589dcat7 9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c][1]benzopyran-3-yl beta-D-glucopyranoside 0 C23H26O10 InChI=1S/C23H26O10/c1-28-14-6-5-11-13-9-30-15-7-10(3-4-12(15)20(13)33-21(11)22(14)29-2)31-23-19(27)18(26)17(25)16(8-24)32-23/h3-7,13,16-20,23-27H,8-9H2,1-2H3/t13?,16-,17-,18+,19-,20?,23-/m1/s1 PCIXSTFFMHVOMF-NFOIBEGASA-N 462.447 462.15260 C12C(C=3C=CC(=C(C3O1)OC)OC)COC4=C2C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O PMID:15763368|Reaxys:27695500|PMID:25844502 chebi_ontology owl:Class CHEBI:26377 biolink:NamedThing pterocarpans Members of the class of benzofurochromene with a 6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene skeleton and its substituted derivatives. They generally bear structural resemblance to isoflavanoids that possess antibiotic activity and are produced by plant tissues in response to infection. They are the 3,4-dihydroderivatives of coumestans. chebi589dcat7 isoflavonoid phytoalexins|isoflavonoid phytoalexin 0 C15O2R12 212.15930 211.98983 [*]c1c([*])c([*])c2c(OC([*])([*])C3([*])c4c([*])c([*])c([*])c([*])c4OC23[*])c1[*] CHEBI:60953 MetaCyc:PTEROCARPANS|Wikipedia:Pterocarpan chebi_ontology owl:Class CHEBI:106018 biolink:NamedThing N-[(1,2-dimethyl-5-indolyl)methyl]-2-(4-nitrophenyl)acetamide chebi589dcat7 0 C19H19N3O3 InChI=1S/C19H19N3O3/c1-13-9-16-10-15(5-8-18(16)21(13)2)12-20-19(23)11-14-3-6-17(7-4-14)22(24)25/h3-10H,11-12H2,1-2H3,(H,20,23) YZGBPEZHIPIMSA-UHFFFAOYSA-N 337.373 337.14264 CC1=CC2=C(N1C)C=CC(=C2)CNC(=O)CC3=CC=C(C=C3)[N+](=O)[O-] LINCS:LSM-17379 chebi_ontology owl:Class CHEBI:137406 biolink:NamedThing (R)-2-halocarboxylic acid anion A carboxylic acid anion obtained by deprotonation of the carboxy group of any (R)-2-halocarboxylic acid; major species at pH 7.3. chebi589dcat7 (R)-2-haloacids|an (R)-2-haloacid|(R)-2-halocarboxylic acid anions|(R)-2-halocarboxylates|(R)-2-halocarboxylate -1 C2HO2RX 57.028 56.99765 [O-]C(C(*)*)=O MetaCyc:R-2-Haloacids chebi_ontology owl:Class CHEBI:29067 biolink:NamedThing carboxylic acid anion The conjugate base formed when the carboxy group of a carboxylic acid is deprotonated. chebi589dcat7 carboxylic acid anions|a carboxylate|carboxylic anions -1 CO2R 44.00950 43.98983 [O-]C([*])=O CHEBI:23026|CHEBI:13626|CHEBI:13945|CHEBI:58657 chebi_ontology owl:Class CHEBI:61977 biolink:NamedThing O-phosphonato-L-threonine(2-) residue An alpha-amino-acid residue anion derived from O-phosphonato-L-threonine(2-). chebi589dcat7 O-phospho-L-threonine residue -2 C4H6NO5P 179.06900 178.99836 C[C@@H](OP([O-])([O-])=O)[C@H](N-*)C(-*)=O chebi_ontology owl:Class CHEBI:35416 biolink:NamedThing alpha-amino-acid residue anion chebi589dcat7 alpha-amino-acid residue anions chebi_ontology owl:Class CHEBI:177358 biolink:NamedThing albumycin A member of the class of isoindoles that is 4,7-dihydro-2H-isoindole substituted by methyl, oxo, methylamino, and oxo groups at positions 1, 4, 5, and 7, respectively. It is produced by heterologous expression of the fluostatin biosynthetic gene cluster from the marine derived Micromonospora rosaria SCSIO N160 in Streptomyces albus J1074. chebi589dcat7 1-methyl-5-(methylamino)-2H-isoindole-4,7-dione|1-methyl-5-(methylamino)-4,7-dihydro-2H-isoindoe- 4,7-dione 0 C10H10N2O2 InChI=1S/C10H10N2O2/c1-5-9-6(4-12-5)10(14)7(11-2)3-8(9)13/h3-4,11-12H,1-2H3 UPMKELQKOTYAEP-UHFFFAOYSA-N 190.202 190.07423 CNC1=CC(=O)C2=C(C)NC=C2C1=O PMID:32911655|Chemspider:77001438|PMID:30816348 chebi_ontology owl:Class CHEBI:50995 biolink:NamedThing secondary amino compound A compound formally derived from ammonia by replacing two hydrogen atoms by organyl groups. chebi589dcat7 secondary amino compounds chebi_ontology owl:Class CHEBI:166188 biolink:NamedThing Val-Glu-Ser chebi589dcat7 (4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid 0 C13H23N3O7 InChI=1S/C13H23N3O7/c1-6(2)10(14)12(21)15-7(3-4-9(18)19)11(20)16-8(5-17)13(22)23/h6-8,10,17H,3-5,14H2,1-2H3,(H,15,21)(H,16,20)(H,18,19)(H,22,23)/t7-,8-,10-/m0/s1 OQWNEUXPKHIEJO-NRPADANISA-N 333.341 333.15360 O=C(N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(O)=O)[C@@H](N)C(C)C chebi_ontology owl:Class CHEBI:160431 biolink:NamedThing Asp-Asp-Trp chebi589dcat7 (3S)-3-amino-4-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid 0 C19H22N4O8 InChI=1S/C19H22N4O8/c20-11(6-15(24)25)17(28)22-13(7-16(26)27)18(29)23-14(19(30)31)5-9-8-21-12-4-2-1-3-10(9)12/h1-4,8,11,13-14,21H,5-7,20H2,(H,22,28)(H,23,29)(H,24,25)(H,26,27)(H,30,31)/t11-,13-,14-/m0/s1 KGAJCJXBEWLQDZ-UBHSHLNASA-N 434.405 434.14376 O=C(N[C@@H](CC=1C=2C(NC1)=CC=CC2)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)CC(O)=O chebi_ontology owl:Class CHEBI:109907 biolink:NamedThing 3-[[[(2S,3S)-8-(2-cyclopropylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid chebi589dcat7 0 C28H33N3O5 InChI=1S/C28H33N3O5/c1-18-14-31(19(2)17-32)27(33)24-12-21(10-9-20-7-8-20)13-29-26(24)36-25(18)16-30(3)15-22-5-4-6-23(11-22)28(34)35/h4-6,11-13,18-20,25,32H,7-8,14-17H2,1-3H3,(H,34,35)/t18-,19-,25+/m0/s1 UQQOYFSIYPJILQ-XHNVNVPESA-N 491.580 491.24202 C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CC3)O[C@@H]1CN(C)CC4=CC=CC(=C4)C(=O)O)[C@@H](C)CO LINCS:LSM-21334 chebi_ontology owl:Class CHEBI:22723 biolink:NamedThing benzoic acids Any aromatic carboxylic acid that consists of benzene in which at least a single hydrogen has been substituted by a carboxy group. chebi589dcat7 chebi_ontology owl:Class CHEBI:35929 biolink:NamedThing diethyl peroxide chebi589dcat7 diethyl peroxide|(ethylperoxy)ethane|1-(ethylperoxy)ethane|ethyl peroxide|1,1'-dioxydiethane 0 C4H10O2 InChI=1S/C4H10O2/c1-3-5-6-4-2/h3-4H2,1-2H3 RHMZKSWPMYAOAZ-UHFFFAOYSA-N 90.12100 90.06808 CCOOCC Beilstein:1731371|Gmelin:558548|CAS:628-37-5 chebi_ontology owl:Class CHEBI:25702 biolink:NamedThing organic peroxide Compounds of structure ROOR' in which R and R' are organic groups. chebi589dcat7 peroxides|organic peroxides 0 O2R2 31.999 31.98983 chebi_ontology owl:Class CHEBI:78600 biolink:NamedThing 11-dehydrocorticosterone An 11-oxo steroid that is corticosterone in which the hydroxy substituent at the 11beta position has been oxidised to give the corresponding ketone. chebi589dcat7 11-DHC|17-(1-keto-2-hydroxyethyl)-Delta(4)androsten-3,11-dione|dehydrocorticosterone|11-oxo-11-deoxycorticosterone|Kendall's compound A|17-deoxycortisone|Delta(4)-pregnen-21-ol-3,11,20-trione|4-pregnen-21-ol- 3,11,20-trione|11-dehydrocorticosterone 0 C21H28O4 InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-16,19,22H,3-8,10-11H2,1-2H3/t14-,15-,16+,19+,20-,21-/m0/s1 FUFLCEKSBBHCMO-KJQYFISQSA-N 344.44460 344.19876 C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO CHEBI:711 PMID:8430442|PMID:11751610|PMID:8613810|Patent:US2778776|PMID:23832962|PMID:17389675|HMDB:HMDB0004029|PMID:8498539|PMID:17329828|LIPID_MAPS_instance:LMST02030192|Reaxys:3108660|CAS:72-23-1|KEGG:C05490|PMID:1951719|PMID:4295227 chebi_ontology owl:Class CHEBI:50858 biolink:NamedThing corticosteroid A natural or synthetic analogue of the hormones secreted by the adrenal gland. chebi589dcat7 corticosteroides|corticosteroids|corticoides chebi_ontology owl:Class CHEBI:172532 biolink:NamedThing Syndesine chebi589dcat7 2-amino-6-[(5-amino-5-carboxy-2-hydroxypentylidene)amino]-5-hydroxyhexanoic acid 0 C12H23N3O6 InChI=1S/C12H23N3O6/c13-9(11(18)19)3-1-7(16)5-15-6-8(17)2-4-10(14)12(20)21/h5,7-10,16-17H,1-4,6,13-14H2,(H,18,19)(H,20,21)/b15-5+ QWGIOMIEVFVREE-PJQLUOCWSA-N 305.331 305.15869 OC(CCC(N)C(O)=O)C/N=C/C(O)CCC(N)C(O)=O chebi_ontology owl:Class CHEBI:33704 biolink:NamedThing alpha-amino acid An amino acid in which the amino group is located on the carbon atom at the position alpha to the carboxy group. chebi589dcat7 alpha-amino acid|Amino acids|alpha-amino acids|Amino acid|alpha-amino carboxylic acids 0 C2H4NO2R 74.05870 74.02420 NC([*])C(O)=O CHEBI:22442|CHEBI:13779|CHEBI:2642|CHEBI:10208 KEGG:C00045|KEGG:C05167 chebi_ontology owl:Class CHEBI:59678 biolink:NamedThing 6-carboxy-2',7'-dichlorofluorescein chebi589dcat7 2',7'-dichloro-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid 0 C21H10Cl2O7 InChI=1S/C21H10Cl2O7/c22-13-4-11-17(6-15(13)24)29-18-7-16(25)14(23)5-12(18)21(11)10-3-8(19(26)27)1-2-9(10)20(28)30-21/h1-7,24-25H,(H,26,27) HLRKQIBTEHWNND-UHFFFAOYSA-N 445.20600 443.98036 OC(=O)c1ccc2C(=O)OC3(c4cc(Cl)c(O)cc4Oc4cc(O)c(Cl)cc34)c2c1 chebi_ontology owl:Class CHEBI:37948 biolink:NamedThing oxaspiro compound A spiro compound in which at least one of the cyclic components is an oxygen heterocyle. chebi589dcat7 oxaspiro compounds chebi_ontology owl:Class CHEBI:135204 biolink:NamedThing caramiphen chebi589dcat7 caramiphen hydrochloride|caramiphen HCl|caraminphen|caramiphen edisilate 0 C18H27NO2 InChI=1S/C18H27NO2/c1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3 OFAIGZWCDGNZGT-UHFFFAOYSA-N 289.413 289.20418 C(OCCN(CC)CC)(=O)C1(CCCC1)C2=CC=CC=C2 Drug_Central:486|CAS:77-22-5 chebi_ontology owl:Class CHEBI:89659 biolink:NamedThing PC(16:1(9Z)/22:4(7Z,10Z,13Z,16Z)) chebi589dcat7 Phosphatidylcholine(16:1n7/22:4n6)|PC(16:1/22:4)|GPCho(16:1/22:4)|(2-{[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(9Z)-hexadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium|GPCho(38:5)|Phosphatidylcholine(16:1w7/22:4w6)|PC(16:1n7/22:4n6)|PC(16:1w7/22:4w6)|Phosphatidylcholine(16:1/22:4)|PC aa C38:5|PC(38:5)|1-Palmitoleoyl-2-adrenoyl-sn-glycero-3-phosphocholine|Lecithin|GPCho(16:1w7/22:4w6)|GPCho(16:1n7/22:4n6)|Phosphatidylcholine(38:5) 0 C46H82NO8P InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16-17,19-21,23-24,27,29,44H,6-13,15,18,22,25-26,28,30-43H2,1-5H3/b16-14-,19-17-,21-20-,24-23-,29-27-/t44-/m1/s1 XJISBSFDFOVVHI-QIOBQPIHSA-N 808.121 807.57781 C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C Wikipedia:Lecithin|HMDB:HMDB0008021|PMID:24023812|MetaCyc:PHOSPHATIDYLCHOLINE chebi_ontology owl:Class CHEBI:110086 biolink:NamedThing (2R)-2-[(4R,5R)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol chebi589dcat7 0 C27H36N2O4S InChI=1S/C27H36N2O4S/c1-5-6-8-11-23-14-15-27-25(16-23)33-26(19-28(4)18-24-12-9-7-10-13-24)21(2)17-29(22(3)20-30)34(27,31)32/h7,9-10,12-16,21-22,26,30H,5-6,17-20H2,1-4H3/t21-,22-,26+/m1/s1 ADEWQMCOYJIEMS-DRLORSAXSA-N 484.653 484.23958 CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)CC3=CC=CC=C3)C)[C@H](C)CO LINCS:LSM-21513 chebi_ontology owl:Class CHEBI:33860 biolink:NamedThing aromatic amine An amino compound in which the amino group is linked directly to an aromatic system. chebi589dcat7 aryl amines|aryl amine|aromatic amines|arylamines|arylamine CHEBI:22646|CHEBI:2834|CHEBI:2863|CHEBI:22622|CHEBI:13827 chebi_ontology owl:Class CHEBI:140811 biolink:NamedThing (8Z,11Z,14Z,17Z)-icosatetraenoyl-carnitine chebi589dcat7 0 C27H45NO4 InChI=1S/C27H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h6-7,9-10,12-13,15-16,25H,5,8,11,14,17-24H2,1-4H3/b7-6-,10-9-,13-12-,16-15- VPEBWBVNBKLXSR-DOFZRALJSA-N 447.652 447.33486 CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C chebi_ontology owl:Class CHEBI:23043 biolink:NamedThing epoxycarotenoid chebi589dcat7 carotenoid epoxides|epoxycarotenoids chebi_ontology owl:Class CHEBI:27325 biolink:NamedThing xanthophyll A subclass of carotenoids consisting of the oxygenated carotenes. chebi589dcat7 xanthophylls DrugBank:DB00137 chebi_ontology owl:Class CHEBI:83844 biolink:NamedThing (R)-oxpoconazole(1+) chebi589dcat7 chebi_ontology owl:Class CHEBI:25697 biolink:NamedThing organic cation Any organic ion with a net positive charge. chebi589dcat7 organic cations chebi_ontology owl:Class CHEBI:130961 biolink:NamedThing LSM-42509 chebi589dcat7 0 C22H24N2O4S InChI=1S/C22H24N2O4S/c1-2-6-16-9-11-17(12-10-16)22-19-13-23(14-21(26)24(19)20(22)15-25)29(27,28)18-7-4-3-5-8-18/h2-12,19-20,22,25H,13-15H2,1H3/t19-,20+,22+/m1/s1 GMPJODBFNFLBBI-URVUXULASA-N 412.504 412.14568 CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4 LINCS:LSM-42509 chebi_ontology owl:Class CHEBI:139271 biolink:NamedThing 6beta-hydroxycortisol A C21-steroid that is cortisol bearing an additional hydroxy substituent at the 6beta-position. In humans, it is produced as a metabolite of cortisol by cytochrome p450-3A4 (CYP3A4, an important enzyme involved in the metabolism of a variety of exogenous and endogenous compounds) and can be used to detect moderate and potent CYP3A4 inhibition in vivo. chebi589dcat7 6beta-hydroxycortisol|6beta,11beta,17,21-tetrahydroxypregn-4-ene-3,20-dione|6beta-HO-cortisol|6beta,11beta,17alpha,21-tetrahydroxypregn-4-ene-3,20-dione|6beta-OH-cortisol|(6beta,11beta)-6,11,17,21-tetrahydroxypregn-4-ene-3,20-dione|NSC 76163 0 C21H30O6 InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1 GNFTWPCIRXSCQF-UJXAPRPESA-N 378.460 378.20424 C1[C@@]2([C@@]([C@@]3(C([C@@H]1O)=CC(CC3)=O)C)([C@H](C[C@@]4([C@@](CC[C@@]24[H])(O)C(CO)=O)C)O)[H])[H] PMID:14605790|PMID:16149517|CAS:53-35-0|PMID:19959402|Reaxys:2512454|PMID:17386716|PMID:20963880|PMID:16792464|PMID:21490593 chebi_ontology owl:Class CHEBI:35342 biolink:NamedThing 17alpha-hydroxy steroid The alpha-stereoisomer of 17-hydroxy steroid. chebi589dcat7 17-alpha-Hydroxysteroid|17alpha-hydroxy steroids CHEBI:19174|CHEBI:782|CHEBI:13585 KEGG:C03336 chebi_ontology owl:Class CHEBI:71082 biolink:NamedThing N-nonadecadienoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine An N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 19 carbons and 2 double bonds. chebi589dcat7 1-O-beta-D-glucosyl-15-methyl-N-nonadecadienoylhexadecasphing-4-enine 0 C42H77NO8 724.064 723.56492 CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O chebi_ontology owl:Class CHEBI:70815 biolink:NamedThing N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine A glucosylceramide in which the sphingoid base is 15-methylhexadecasphing-4-enine and the D-glucosyl residue has beta-configuration at the anomeric centre. chebi589dcat7 N-acyl-1-beta-D-glucosyl-15-methylhexadecasphing-4-enine|N-acyl-1-D-glucosyl-15-methylhexadecasphing-4-enine 0 C24H44NO8R 474.609 474.30669 CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O PMID:7651085 chebi_ontology owl:Class CHEBI:98530 biolink:NamedThing 2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-3-ylmethyl)acetamide chebi589dcat7 0 C26H26FN3O6S InChI=1S/C26H26FN3O6S/c27-17-3-6-20(7-4-17)37(33,34)30-18-5-8-23-21(10-18)22-11-19(35-24(15-31)26(22)36-23)12-25(32)29-14-16-2-1-9-28-13-16/h1-10,13,19,22,24,26,30-31H,11-12,14-15H2,(H,29,32)/t19-,22+,24-,26-/m0/s1 MZNDQAVBBCTOIA-SFUHPXFESA-N 527.567 527.15263 C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CN=CC=C5 LINCS:LSM-9909 chebi_ontology owl:Class CHEBI:91183 biolink:NamedThing 1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)propane-1,2,3-triol A guaiacyl lignin that is guaiacylglycerol in which the hydrogen on the 2-hydroxy function has been replaced by a 4-(1,2,3-trihydroxypropan-1-yl)-2,6-dimethoxyphenyl group. chebi589dcat7 1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)propane-1,2,3-triol|G(8-O-4)S Glycerol 0 C21H28O10 InChI=1S/C21H28O10/c1-28-15-6-11(4-5-13(15)24)20(27)18(10-23)31-21-16(29-2)7-12(8-17(21)30-3)19(26)14(25)9-22/h4-8,14,18-20,22-27H,9-10H2,1-3H3 NVVRMRVCLWOKDH-UHFFFAOYSA-N 440.442 440.16825 C=1C(=C(C(=CC1C(C(CO)O)O)OC)OC(CO)C(O)C=2C=C(C(=CC2)O)OC)OC Reaxys:22346406|PMID:25457500 chebi_ontology owl:Class CHEBI:15734 biolink:NamedThing primary alcohol A primary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has either three hydrogen atoms attached to it or only one other carbon atom and two hydrogen atoms attached to it. chebi589dcat7 primary alcohols|a primary alcohol|Primary alcohol|1-Alcohol 0 CH3OR 31.034 31.01839 *C(O)([H])[H] CHEBI:13676|CHEBI:8406|CHEBI:14887|CHEBI:26262|CHEBI:57489 KEGG:C00226 chebi_ontology owl:Class CHEBI:82140 biolink:NamedThing Menazon chebi589dcat7 0 C6H12N5O2PS2 InChI=1S/C6H12N5O2PS2/c1-12-14(15,13-2)16-3-4-9-5(7)11-6(8)10-4/h3H2,1-2H3,(H4,7,8,9,10,11) SUYHYHLFUHHVJQ-UHFFFAOYSA-N 281.29600 281.01700 COP(=S)(OC)SCc1nc(N)nc(N)n1 KEGG:C19006|CAS:78-57-9|PPDB:1273 chebi_ontology owl:Class CHEBI:38102 biolink:NamedThing triazines Compounds based on a triazine skeleton. chebi589dcat7 chebi_ontology owl:Class CHEBI:106081 biolink:NamedThing LSM-17442 chebi589dcat7 0 C23H30N4O5S InChI=1S/C23H30N4O5S/c1-5-6-18-7-8-22-20(11-18)32-21(14-26(4)23(29)19-12-24-9-10-25-19)16(2)13-27(17(3)15-28)33(22,30)31/h5-12,16-17,21,28H,13-15H2,1-4H3/t16-,17-,21-/m0/s1 NLMWZCLTQNAKQL-FIKGOQFSSA-N 474.575 474.19369 CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@@H](C)CO LINCS:LSM-17442 chebi_ontology owl:Class CHEBI:38314 biolink:NamedThing pyrazines chebi589dcat7 chebi_ontology owl:Class CHEBI:169547 biolink:NamedThing 2'',4''-Bis-O-(4-hydroxycinnamoyl)astragalin chebi589dcat7 [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 0 C39H32O15 InChI=1S/C39H32O15/c40-19-29-36(52-30(46)15-5-20-1-9-23(41)10-2-20)34(49)38(53-31(47)16-6-21-3-11-24(42)12-4-21)39(51-29)54-37-33(48)32-27(45)17-26(44)18-28(32)50-35(37)22-7-13-25(43)14-8-22/h1-18,29,34,36,38-45,49H,19H2/b15-5+,16-6+ FVUOCOCBVMNVGQ-IAGONARPSA-N 740.670 740.17412 O1C(C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C1OC4=C(OC=5C(C4=O)=C(O)C=C(O)C5)C6=CC=C(O)C=C6)CO Chemspider:4943050|CAS:94535-60-1|HMDB:HMDB0037435 chebi_ontology owl:Class CHEBI:91410 biolink:NamedThing 2,4-difluoro-N-[2-methoxy-4-[4-(4-pyridazinyl)-6-quinolinyl]-3-pyridinyl]benzenesulfonamide chebi589dcat7 0 C25H17F2N5O3S InChI=1S/C25H17F2N5O3S/c1-35-25-24(32-36(33,34)23-5-3-17(26)13-21(23)27)19(8-10-29-25)15-2-4-22-20(12-15)18(7-9-28-22)16-6-11-30-31-14-16/h2-14,32H,1H3 NPPBBAURRJGWEH-UHFFFAOYSA-N 505.498 505.10202 COC1=NC=CC(=C1NS(=O)(=O)C2=C(C=C(C=C2)F)F)C3=CC4=C(C=CN=C4C=C3)C5=CN=NC=C5 LINCS:LSM-1147 chebi_ontology owl:Class CHEBI:95872 biolink:NamedThing (2S)-2-[(4S,5R)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol chebi589dcat7 0 C27H36N4O4S InChI=1S/C27H36N4O4S/c1-20-15-31(21(2)18-32)36(33,34)27-11-10-23(9-8-22-6-4-5-7-22)12-25(27)35-26(20)17-30(3)16-24-13-28-19-29-14-24/h10-14,19-22,26,32H,4-7,15-18H2,1-3H3/t20-,21-,26-/m0/s1 GVDJVSBPXRZCOM-WOVHNISZSA-N 512.666 512.24573 C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@H]1CN(C)CC4=CN=CN=C4)[C@@H](C)CO LINCS:LSM-7251 chebi_ontology owl:Class CHEBI:73213 biolink:NamedThing 4-oxobutyl alpha-L-rhamnoside An alpha-L-rhamnoside consisting of butanal having an alpha-L-rhamnosyloxy group attached at the 4-position. chebi589dcat7 4-(O-6-deoxy-alpha-L-mannopyranosyl)butyraldehyde|4-(O-6-deoxy-alpha-L-mannopyranosyl)butanal|4-(6-deoxy-alpha-L-mannopyranosyloxy)butanal|4-(alpha-L-rhamnosyloxy)butanal|4-[(6-deoxy-alpha-L-mannopyranosyl)oxy]butyraldehyde|4-oxobutyl 6-deoxy-alpha-L-mannopyranoside|4-(O-6-deoxy-alpha-L-mannosyl)butyraldehyde|4-(O-alpha-L-rhamnosyl)butyraldehyde|4-oxobutyl alpha-L-rhamnopyranoside|4-(O-6-deoxy-alpha-L-mannosyl)butanal|4-oxobutyl 6-deoxy-alpha-L-mannoside|4-[(rhamnnopyranosyl)oxy]butyraldehyde|4-(alpha-L-rhamnopyranosyloxy)butanal|4-[(rhamnnopyranosyl)oxy]butanal|4-(alpha-L-rhamnopyranosyloxy)butyraldehyde|4-(O-alpha-L-rhamnosyl)butanal|4-(O-alpha-L-rhamnopyranosyl)butyraldehyde|4-[(6-deoxy-alpha-L-mannopyranosyl)oxy]butanal|4-(O-alpha-L-rhamnopyranosyl)butanal|4-(alpha-L-rhamnosyloxy)butyraldehyde|4-(6-deoxy-alpha-L-mannopyranosyloxy)butyraldehyde 0 C10H18O6 InChI=1S/C10H18O6/c1-6-7(12)8(13)9(14)10(16-6)15-5-3-2-4-11/h4,6-10,12-14H,2-3,5H2,1H3/t6-,7-,8+,9+,10+/m0/s1 MSMONLPMACSQBF-SRQGCSHVSA-N 234.24630 234.11034 [H]C(=O)CCCO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O PMID:21080675|Reaxys:21120033 chebi_ontology owl:Class CHEBI:27848 biolink:NamedThing alpha-L-rhamnoside chebi589dcat7 alpha-L-Rhamnoside|6-deoxy-alpha-L-mannopyranoside|alpha-L-rhamnosides 0 C6H11O5R 163.14850 163.06065 C[C@@H]1O[C@@H](O[*])[C@H](O)[C@H](O)[C@H]1O CHEBI:10294|CHEBI:22426 KEGG:C02757 chebi_ontology owl:Class CHEBI:46738 biolink:NamedThing glycino group The C-terminal proteinogenic amino-acid residue derived from glycine. chebi589dcat7 -Gly|glycino|(carboxymethyl)amino|-HN-CH2-COOH 0 C2H4NO2 74.05870 74.02420 C(CN*)(=O)O CHEBI:42828|CHEBI:24376 PDBeChem:GLY_LEO2 chebi_ontology owl:Class CHEBI:22332 biolink:NamedThing alkylamino group Alkyl substituents attached to the remainder of a molecule via nitrogen. chebi589dcat7 alkylamino groups chebi_ontology owl:Class CHEBI:162995 biolink:NamedThing Ser-Cys-Ile chebi589dcat7 (2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-sulanylpropanoyl]amino]-3-methylpentanoic acid 0 C12H23N3O5S InChI=1S/C12H23N3O5S/c1-3-6(2)9(12(19)20)15-11(18)8(5-21)14-10(17)7(13)4-16/h6-9,16,21H,3-5,13H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/t6-,7-,8-,9-/m0/s1 INCNPLPRPOYTJI-JBDRJPRFSA-N 321.390 321.13584 SC[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H]([C@H](CC)C)C(O)=O chebi_ontology owl:Class CHEBI:78456 biolink:NamedThing O-(S-3-oxohexanoylpantetheine-4'-phosphoryl)serine(1-) residue An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as 3-oxohexanoyl. chebi589dcat7 O-(S-3-oxohexanoylpantetheine-4'-phosphoryl)-L-serine residue|O-(S-3-ketohexanoylpantetheine-4'-phosphoryl)-L-serine(1-) residue|O-(S-3-oxohexanoylpantetheine-4'-phosphoryl)-L-serine(1-) residue -1 C20H33N3O10PS 538.52900 538.16243 CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H](N-*)C(-*)=O chebi_ontology owl:Class CHEBI:76179 biolink:NamedThing O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue An anionic amino-acid residue formed by proton loss from the phospho group of an O-(S-acylpantetheine-4'-phosphoryl)serine residue, the principal form present at pH 7.3. chebi589dcat7 fatty acyl-4'-phosphopantetheine-L-serine(1-) residue|O-(S-acylpantetheine-4'-phosphoryl)serine residue|O-(S-acylpantetheine-4'-phosphoryl)-L-serine(1-) residue -1 C15H24N3O9PSR 453.406 453.09709 C(NC(CCNC(=O)[C@@H](C(COP(OC[C@@H](C(*)=O)N*)(=O)[O-])(C)C)O)=O)CSC(*)=O chebi_ontology owl:Class CHEBI:65678 biolink:NamedThing CT2108A An azaphilone that is 7,8-dihydro-6H-oxireno[j]isochromene substituted by a hepta-1,3,5-trien-1-yl group at position 3, a [3-hydroxybutanoyl]oxy group at position 7, a methyl group at position 7 and oxo groups at positions 6 and 8 respectively (the 3S,7S stereoisomer). A fungal metabolite, it is isolated from the fermentation broth of Penicillium solitum strain CT2108 and exhibits inhibitory activity against fatty acid synthase as well as fungicidal activity. chebi589dcat7 (7S)-3-[(1E,3E,5E)-hepta-1,3,5-trien-1-yl]-7-methyl-6,8-dioxo-7,8-dihydro-6H-oxireno[j]isochromen-7-yl (3S)-3-hydroxybutanoate 0 C21H22O7 InChI=1S/C21H22O7/c1-4-5-6-7-8-9-15-11-14-12-16(23)20(3,27-17(24)10-13(2)22)18(25)21(14)19(26-15)28-21/h4-9,11-13,19,22H,10H2,1-3H3/b5-4+,7-6+,9-8+/t13-,19?,20-,21?/m0/s1 DHOBWLDZMMCUPR-QBINLZOGSA-N 386.39520 386.13655 C\C=C\C=C\C=C\C1=CC2=CC(=O)[C@](C)(OC(=O)C[C@H](C)O)C(=O)C22OC2O1 Reaxys:9514663|PMID:12932120 chebi_ontology owl:Class CHEBI:50941 biolink:NamedThing azaphilone Any member of a family of natural products which contains a 6H-isochromene-6,8(7H)-dione or an isoquinoline-6,8(2H,7H)-dione skeleton and its substituted derivatives thereof. chebi589dcat7 azaphilones|azaphilone natural products chebi_ontology owl:Class CHEBI:58916 biolink:NamedThing (R)-piperazin-4-ium-2-carboxamide(1+) Conjugate acid of (R)-piperazine-2-carboxamide arising from selective protonation at the 4-position. chebi589dcat7 (3R)-3-carbamoylpiperazin-1-ium|(R)-piperazin-4-ium-2-carboxamide cation|(R)-piperazine-2-carboxamide +1 C5H12N3O InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/p+1/t4-/m1/s1 BRYCUMKDWMEGMK-SCSAIBSYSA-O 130.16830 130.09804 NC(=O)[C@H]1C[NH2+]CCN1 chebi_ontology owl:Class CHEBI:35274 biolink:NamedThing ammonium ion derivative A derivative of ammonium, NH4(+), in which one (or more) of the hydrogens bonded to the nitrogen have been replaced with univalent organyl groups. The substituting carbon of the organyl group must not itself be directly attached to a heteroatom (thereby excluding protonated amides, hemiaminals, etc). chebi589dcat7 ammonium ion derivatives|azanium ion derivatives|azanium ion derivative chebi_ontology owl:Class CHEBI:175318 biolink:NamedThing 4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan chebi589dcat7 3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-3,4-dihydro-2H-chromen-7-ol 0 C21H24O4 InChI=1S/C21H24O4/c1-13(2)4-7-18-19(23)9-8-17(21(18)24-3)15-10-14-5-6-16(22)11-20(14)25-12-15/h4-6,8-9,11,15,22-23H,7,10,12H2,1-3H3 ZEJRFMCOSHZBRD-UHFFFAOYSA-N 340.419 340.16746 O1CC(CC2=C1C=C(O)C=C2)C3=C(OC)C(=C(O)C=C3)CC=C(C)C HMDB:HMDB0034010|LIPID_MAPS_instance:LMPK12080007|Chemspider:24843073 chebi_ontology owl:Class CHEBI:25698 biolink:NamedThing ether An organooxygen compound with formula ROR, where R is not hydrogen. chebi589dcat7 ether|ethers 0 OR2 15.99940 15.99491 [*]O[*] chebi_ontology owl:Class CHEBI:152916 biolink:NamedThing N-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide chebi589dcat7 2-acetamido-2-deoxy-alpha-D-gluco-hexopyranosyl-(1->4)-[6-deoxy-beta-L-galacto-hexopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-gluco-hexopyranose|GlcNAc(a1-4)[Fuc(b1-6)]b-GlcNAc|WURCS=2.0/3,3,2/[a2122h-1b_1-5_2*NCC/3=O][a2122h-1a_1-5_2*NCC/3=O][a1221m-1b_1-5]/1-2-3/a4-b1_a6-c1 0 C22H38N2O15 InChI=1S/C22H38N2O15/c1-6-13(28)17(32)18(33)22(36-6)35-5-10-19(16(31)11(20(34)37-10)23-7(2)26)39-21-12(24-8(3)27)15(30)14(29)9(4-25)38-21/h6,9-22,25,28-34H,4-5H2,1-3H3,(H,23,26)(H,24,27)/t6-,9+,10+,11+,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22-/m0/s1 YBYSAIOYCWNLAP-IACHEIMTSA-N 570.545 570.22722 O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO GlyGen:G64665SI|GlyTouCan:G64665SI chebi_ontology owl:Class CHEBI:50164 biolink:NamedThing gamma-glutamyl phosphate chebi589dcat7 gamma-glutamyl dihydrogen phosphate|2-amino-5-oxo-5-(phosphonooxy)pentanoic acid|5-oxo-5-(phosphonooxy)norvaline 0 C5H10NO7P InChI=1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12) PJRXVIJAERNUIP-UHFFFAOYSA-N 227.10920 227.01949 NC(CCC(=O)OP(O)(O)=O)C(O)=O chebi_ontology owl:Class CHEBI:21314 biolink:NamedThing glutamyl phosphate chebi589dcat7 glutamyl phosphates chebi_ontology owl:Class CHEBI:80609 biolink:NamedThing 6-Methylthiopurine 5'-monophosphate ribonucleotide chebi589dcat7 6-Methylthioinosine-5'-monophosphate 0 C11H15N4O7PS InChI=1S/C11H15N4O7PS/c1-24-10-6-9(12-3-13-10)15(4-14-6)11-8(17)7(16)5(22-11)2-21-23(18,19)20/h3-5,7-8,11,16-17H,2H2,1H3,(H2,18,19,20)/t5-,7-,8-,11-/m1/s1 BMYFUCYXRGTQQL-IOSLPCCCSA-N 378.29800 378.03991 CSc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O KEGG:C16615|HMDB:HMDB0060414|CAS:7021-52-5 chebi_ontology owl:Class CHEBI:72695 biolink:NamedThing organic molecule Any molecule that consists of at least one carbon atom as part of the electrically neutral entity. chebi589dcat7 organic molecules|organic compound|organic compounds chebi_ontology owl:Class CHEBI:132811 biolink:NamedThing NAV2729 A pyrazolopyrimidine that is 4H-pyrazolo[1,5-a]pyrimidin-7-one which is substituted at positions 2, 3, and 5 by benzyl, p-chlorophenyl, and p-nitrophenyl groups, respectively. It is an inhibitor of ADP-ribosylation factor 6 (ARF6), a member of the ADP ribosylation factor family of GTP-binding proteins. chebi589dcat7 2-benzyl-3-(4-chlorophenyl)-5-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one|NAV-2729|2-benzyl-3-(4-chlorophenyl)-5-(4-nitrophenyl)-4H-pyrazolo[1,5-a]pyrimidin-7-one 0 C25H17ClN4O3 InChI=1S/C25H17ClN4O3/c26-19-10-6-18(7-11-19)24-22(14-16-4-2-1-3-5-16)28-29-23(31)15-21(27-25(24)29)17-8-12-20(13-9-17)30(32)33/h1-13,15,27H,14H2 GUUWHOSUKOCRHG-UHFFFAOYSA-N 456.881 456.09892 N12C(NC(=CC1=O)C3=CC=C(C=C3)[N+]([O-])=O)=C(C(=N2)CC4=CC=CC=C4)C5=CC=C(C=C5)Cl Reaxys:24485055|PMID:27265506|Patent:WO2015183989 chebi_ontology owl:Class CHEBI:38669 biolink:NamedThing pyrazolopyrimidine chebi589dcat7 pyrazolopyrimidines chebi_ontology owl:Class CHEBI:68386 biolink:NamedThing flavalin C A sesquiterpenoid of the class of nardosinane-type terpenoids isolated from the Formosan soft coral Lemnalia flava. chebi589dcat7 (1S*,4aS*,8S*,8aS*,10S*,11S*)-10-methoxy-8,8a,11-trimethyl-1,3,4,7,8,8a-hexahydro-2H-4a,1-(epoxyethano)naphthalen-2-one|rel-(1S,5S,6S,7S,8S,9S)-9-methoxy-5,6,8-trimethyl-10-oxatricyclo[5.3.3.0(1,6)]tridec-2-en-13-one 0 C16H24O3 InChI=1S/C16H24O3/c1-10-6-5-8-16-9-7-12(17)13(15(10,16)3)11(2)14(18-4)19-16/h5,8,10-11,13-14H,6-7,9H2,1-4H3/t10-,11-,13+,14-,15-,16+/m0/s1 FVTXNULUHYXYOE-HPYGTKAVSA-N 264.36000 264.17254 [H][C@@]12[C@H](C)[C@@H](OC)O[C@@]3(CCC1=O)C=CC[C@H](C)[C@@]23C Reaxys:21306699|PMID:21204521 chebi_ontology owl:Class CHEBI:37407 biolink:NamedThing cyclic ether Any ether in which the oxygen atom forms part of a ring. chebi589dcat7 cyclic ethers|epoxy compounds|cyclic ether CHEBI:37406 chebi_ontology owl:Class CHEBI:117053 biolink:NamedThing 2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenyl-2-propenamide chebi589dcat7 0 C17H13N3O3S InChI=1S/C17H13N3O3S/c1-11(9-12-5-3-2-4-6-12)16(21)19-17-18-14-8-7-13(20(22)23)10-15(14)24-17/h2-10H,1H3,(H,18,19,21) NCAVOTMEMZFWEF-UHFFFAOYSA-N 339.370 339.06776 CC(=CC1=CC=CC=C1)C(=O)NC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-] LINCS:LSM-28500 chebi_ontology owl:Class CHEBI:23247 biolink:NamedThing cinnamamides An enamide which is cinnamamide or a derivative of cinnamamide obtained by replacement of one or more of its hydrogens. chebi589dcat7 chebi_ontology owl:Class CHEBI:150850 biolink:NamedThing (2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid chebi589dcat7 WURCS=2.0/7,10,9/[h2122h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5_2*NCC/3=O_4*OSO/3=O/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-2-5-4-2-6-7/a4-b1_b4-c1_c3-d1_c6-g1_d2-e1_e4-f1_g2-h1_h4-i1_i6-j2 0 C75H126N6O57S InChI=1S/C75H126N6O57S/c1-19(91)76-25(8-82)42(100)57(28(99)10-84)130-66-38(78-21(3)93)49(107)60(33(15-89)124-66)133-71-56(114)63(134-73-65(54(112)45(103)30(12-86)123-73)136-69-39(79-22(4)94)48(106)58(31(13-87)125-69)131-67-41(81-24(6)96)51(109)61(34(16-90)127-67)138-139(117,118)119)47(105)35(128-71)17-120-72-64(53(111)44(102)29(11-85)122-72)135-68-40(80-23(5)95)50(108)59(32(14-88)126-68)132-70-55(113)52(110)46(104)36(129-70)18-121-75(74(115)116)7-26(97)37(77-20(2)92)62(137-75)43(101)27(98)9-83/h25-73,82-90,97-114H,7-18H2,1-6H3,(H,76,91)(H,77,92)(H,78,93)(H,79,94)(H,80,95)(H,81,96)(H,115,116)(H,117,118,119)/t25-,26-,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46-,47+,48+,49+,50+,51+,52-,53-,54-,55+,56-,57+,58+,59+,60+,61-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,75+/m0/s1 ZGOQRIDRVYVINO-RJCGMSJPSA-N 2055.880 2054.68660 S(O[C@@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]3[C@@H](O[C@H]4[C@H](O)[C@H](O[C@@H](O[C@H]5[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]5CO)O[C@@H]([C@H](O)[C@@H](NC(=O)C)CO)[C@H](O)CO)[C@H]4O)CO[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@H](O)[C@H](O)[C@H]8O)CO[C@]9(O[C@H]([C@H](NC(=O)C)[C@@H](O)C9)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H]7NC(=O)C)CO)CO)O[C@@H]([C@@H](O)[C@@H]3O)CO)O[C@@H]2CO)O[C@@H]1CO)(O)(=O)=O GlyGen:G43767FS|GlyTouCan:G43767FS chebi_ontology owl:Class CHEBI:37909 biolink:NamedThing oligosaccharide sulfate Any carbohydrate sulfate that is an oligosaccharide carrying at least one O-sulfo substituent. chebi589dcat7 oligosaccharide sulfates chebi_ontology owl:Class CHEBI:160896 biolink:NamedThing Asp-Ser-Pro chebi589dcat7 (2R)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid 0 C12H19N3O7 InChI=1S/C12H19N3O7/c13-6(4-9(17)18)10(19)14-7(5-16)11(20)15-3-1-2-8(15)12(21)22/h6-8,16H,1-5,13H2,(H,14,19)(H,17,18)(H,21,22)/t6-,7-,8+/m0/s1 HRVQDZOWMLFAOD-BIIVOSGPSA-N 317.298 317.12230 O=C(N1[C@H](CCC1)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)CO chebi_ontology owl:Class CHEBI:120048 biolink:NamedThing N-(3,5-dichlorophenyl)-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]benzamide chebi589dcat7 0 C20H13Cl2N3O3S InChI=1S/C20H13Cl2N3O3S/c21-13-7-14(22)9-15(8-13)23-18(26)12-3-1-11(2-4-12)10-25-19(27)17-16(5-6-29-17)24-20(25)28/h1-9H,10H2,(H,23,26)(H,24,28) GYDOEUQAVKHYAM-UHFFFAOYSA-N 446.308 445.00547 C1=CC(=CC=C1CN2C(=O)C3=C(C=CS3)NC2=O)C(=O)NC4=CC(=CC(=C4)Cl)Cl LINCS:LSM-31491 chebi_ontology owl:Class CHEBI:103765 biolink:NamedThing 4-[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile chebi589dcat7 0 C25H33N3O4S InChI=1S/C25H33N3O4S/c1-5-12-27(4)16-24-18(2)15-28(19(3)17-29)33(30,31)25-11-10-22(13-23(25)32-24)21-8-6-20(14-26)7-9-21/h6-11,13,18-19,24,29H,5,12,15-17H2,1-4H3/t18-,19-,24-/m0/s1 MGOWLZBQMGKWLP-JXQFQVJHSA-N 471.614 471.21918 CCCN(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=C(C=C3)C#N)[C@@H](C)CO)C LINCS:LSM-15109 chebi_ontology owl:Class CHEBI:114968 biolink:NamedThing 4-morpholinecarboxylic acid [3-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] ester chebi589dcat7 0 C21H23N5O4 InChI=1S/C21H23N5O4/c1-12(2)18-17-16(15(11-22)19(23)30-20(17)25-24-18)13-4-3-5-14(10-13)29-21(27)26-6-8-28-9-7-26/h3-5,10,12,16H,6-9,23H2,1-2H3,(H,24,25) VDPBIFHDBGERIF-UHFFFAOYSA-N 409.439 409.17500 CC(C)C1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC(=CC=C3)OC(=O)N4CCOCC4 LINCS:LSM-26430 chebi_ontology owl:Class CHEBI:131903 biolink:NamedThing pyranopyrazole An organic heterobicyclic compound whose skeleton consists of a pyran ring which is ortho-fused to a pyrazole ring. chebi589dcat7 pyranopyrazoles chebi_ontology owl:Class CHEBI:150983 biolink:NamedThing N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-2,4,6-trihydroxy-1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide chebi589dcat7 WURCS=2.0/6,9,8/[h2122h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][a1221m-1a_1-5]/1-2-3-4-2-4-2-5-6/a4-b1_a6-i1_b4-c1_c3-d1_c4-e1_c6-f1_f2-g1_g4-h1 0 C62H106N4O45 InChI=1S/C62H106N4O45/c1-15-32(79)41(88)45(92)58(98-15)96-13-21(78)49(33(80)20(6-67)63-16(2)74)106-56-30(65-18(4)76)39(86)51(27(12-73)103-56)108-61-48(95)53(110-60-47(94)43(90)36(83)24(9-70)101-60)52(109-55-29(64-17(3)75)38(85)34(81)22(7-68)99-55)28(105-61)14-97-62-54(44(91)37(84)25(10-71)102-62)111-57-31(66-19(5)77)40(87)50(26(11-72)104-57)107-59-46(93)42(89)35(82)23(8-69)100-59/h15,20-62,67-73,78-95H,6-14H2,1-5H3,(H,63,74)(H,64,75)(H,65,76)(H,66,77)/t15-,20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35-,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47-,48-,49+,50+,51+,52+,53+,54-,55-,56-,57-,58+,59-,60+,61-,62-/m0/s1 UFVIYSXDZVBBDR-GGWONGHDSA-N 1627.513 1626.61291 O1[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)[C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO)[C@H](O)[C@@H]1O[C@H]4[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]4CO)O[C@@H]([C@H](O)[C@@H](NC(=O)C)CO)[C@H](O)CO[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@H](O)[C@H](O)[C@H]8O)CO)[C@H](O)[C@H]7NC(=O)C)CO)CO GlyGen:G45258LH|GlyTouCan:G45258LH chebi_ontology owl:Class CHEBI:110886 biolink:NamedThing N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide chebi589dcat7 0 C29H44N4O6S InChI=1S/C29H44N4O6S/c1-21-17-33(22(2)20-34)29(35)26-16-25(31-40(5,36)37)9-10-27(26)39-23(3)8-6-7-15-38-28(21)19-32(4)18-24-11-13-30-14-12-24/h9-14,16,21-23,28,31,34H,6-8,15,17-20H2,1-5H3/t21-,22-,23+,28-/m0/s1 GAZXHMFIMHCKKU-QKFCCHLXSA-N 576.750 576.29816 C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3 LINCS:LSM-22330 chebi_ontology owl:Class CHEBI:87882 biolink:NamedThing O-{S-[(7Z,19Z)-3-oxooctatriacontadienoylpantetheine]-4'-phosphoryl}-L-serine(1-) residue An O-(S-3-oxoacylpantetheine-4'-phosphoryl)-L-serine(1-) residue in which the S-acyl group is specified as (7Z,19Z)-3-oxooctatriacontadienoyl. chebi589dcat7 3-oxo-(7Z,19Z-C38:2-phosphopantetheine)-L-serine(1-) residue|O-[S-3-oxo-(7Z,19Z-octatriacontadienoylpantetheine)-4'-phosphoryl]-L-serine residue -1 C52H93N3O10PS 983.351 982.63193 N(C(CCNC(=O)[C@@H](C(COP(OC[C@@H](C(*)=O)N*)(=O)[O-])(C)C)O)=O)CCSC(CC(CCC/C=C\CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC)=O)=O chebi_ontology owl:Class CHEBI:78776 biolink:NamedThing O-(S-3-oxoacylpantetheine-4'-phosphoryl)-L-serine(1-) residue An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group must carry a 3-oxo substituent. chebi589dcat7 O-(S-3-oxoacylpantetheine-4'-phosphoryl)-L-serine residue|O-(S-3-oxoacylpantetheine-4'-phosphoryl)serine(1-) residue|3-oxoacylpantetheine-4-phosphorylserine(1-) residue -1 C17H26N3O10PSR 495.443 495.10765 CC(C)(COP([O-])(=O)OC[C@H](N-*)C(-*)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O chebi_ontology owl:Class CHEBI:95289 biolink:NamedThing 9-oxo-6-propan-2-yloxy-2-xanthenecarboxylic acid chebi589dcat7 0 C17H14O5 InChI=1S/C17H14O5/c1-9(2)21-11-4-5-12-15(8-11)22-14-6-3-10(17(19)20)7-13(14)16(12)18/h3-9H,1-2H3,(H,19,20) AQFFXPQJLZFABJ-UHFFFAOYSA-N 298.291 298.08412 CC(C)OC1=CC2=C(C=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)O LINCS:LSM-6628 chebi_ontology owl:Class CHEBI:51149 biolink:NamedThing xanthones Any member of the class of xanthenes based on a xanthone skeleton. chebi589dcat7 chebi_ontology owl:Class CHEBI:127095 biolink:NamedThing 2-cyclopropyl-1-[(2R,3S)-2-(hydroxymethyl)-6-[oxo(pyridin-4-yl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone chebi589dcat7 0 C23H25N3O3 InChI=1S/C23H25N3O3/c27-13-19-21(17-4-2-1-3-5-17)23(26(19)20(28)12-16-6-7-16)14-25(15-23)22(29)18-8-10-24-11-9-18/h1-5,8-11,16,19,21,27H,6-7,12-15H2/t19-,21-/m0/s1 JHGBJZJGBUIJRW-FPOVZHCZSA-N 391.464 391.18959 C1CC1CC(=O)N2[C@H]([C@@H](C23CN(C3)C(=O)C4=CC=NC=C4)C5=CC=CC=C5)CO LINCS:LSM-38658 chebi_ontology owl:Class CHEBI:5137 biolink:NamedThing fluvastatin sodium A racemate that is the sodium salt of fluvastatin. An HMG-CoA reductase inhibitor, it is used to reduce triglycerides and LDL-cholesterol, and increase HDL-chloesterol, in the treatment of hyperlipidaemia. chebi589dcat7 Locol|XU-62-320|(+-)-sodium (3R,5S,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoate|rac-sodium (3R,5S,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoate|Primesin|Lipaxan|sodium (+-)-(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoate|(+-)-fluvastatin sodium|Lescol|Vastin|Lymetel KEGG:D00892|DrugBank:DB01095|Patent:EP1825847|PMID:8466953|Reaxys:6630711|PMID:10037456|PMID:10823666|PMID:11273020|PMID:7492622|PMID:23033850|CAS:93957-55-2|PMID:8104114|PMID:11939635|PMID:20064114 chebi_ontology owl:Class CHEBI:87635 biolink:NamedThing statin (synthetic) A statin which does not occur naturally and which is not obtained by chemical transformation of a naturally occurring statin. chebi589dcat7 synthetic statin|statins (synthetic)|synthetic statins PMID:1464741|PMID:20467214|PMID:16059807|PMID:11464449 chebi_ontology owl:Class CHEBI:27751 biolink:NamedThing (R)-norcoclaurine chebi589dcat7 6,7-dihydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline|(+)-demethylcoclaurine|(+)-Demethylcoclaurine|(1R)-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol|(R)-norcoclaurine|(R)-Norcoclaurine|6,7-Dihydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline 0 C16H17NO3 InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/t14-/m1/s1 WZRCQWQRFZITDX-CQSZACIVSA-N 271.31112 271.12084 Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc23)cc1 CHEBI:347|CHEBI:18692 KEGG:C06347|CAS:106032-53-5|KNApSAcK:C00001846 chebi_ontology owl:Class CHEBI:25591 biolink:NamedThing norcoclaurine A benzylisoquinoline alkaloid based on a benzyltetrahydroisoquinoline skeleton. chebi589dcat7 norcoclaurines chebi_ontology owl:Class CHEBI:85088 biolink:NamedThing Lys-Thr-Trp-Gly-Lys-Asn-Leu-Val-Phe An oligopeptide composed of L-lysine, L-threonine, L-tryptophan, glycine, L-asparagine, L-leucine, L-valine and L-phenylalanine joined in sequence by peptide linkages; corresponds to the sequence in the yellow feverspecific peptide epitope K9F. chebi589dcat7 K9F|KTWGKNLVF|L-lysyl-L-threonyl-L-tryptophylglycyl-L-lysyl-L-asparaginyl-L-leucyl-L-valyl-L-phenylalanine 0 C53H81N13O12 InChI=1S/C53H81N13O12/c1-29(2)23-38(50(74)65-44(30(3)4)51(75)64-41(53(77)78)24-32-15-7-6-8-16-32)61-49(73)40(26-42(57)68)62-48(72)37(20-12-14-22-55)60-43(69)28-59-47(71)39(25-33-27-58-36-19-10-9-17-34(33)36)63-52(76)45(31(5)67)66-46(70)35(56)18-11-13-21-54/h6-10,15-17,19,27,29-31,35,37-41,44-45,58,67H,11-14,18,20-26,28,54-56H2,1-5H3,(H2,57,68)(H,59,71)(H,60,69)(H,61,73)(H,62,72)(H,63,76)(H,64,75)(H,65,74)(H,66,70)(H,77,78)/t31?,35-,37-,38-,39-,40-,41-,44-,45-/m0/s1 WHBUXTUEHGNOOE-LLSUIQEISA-N 1092.29010 1091.61277 CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O PMID:25674793 chebi_ontology owl:Class CHEBI:35472 biolink:NamedThing anti-inflammatory drug A substance that reduces or suppresses inflammation. chebi589dcat7 antiinflammatory drugs|antiinflammatory drug|antiinflammatory agent|anti-inflammatory drugs chebi_ontology owl:Class CHEBI:67079 biolink:NamedThing anti-inflammatory agent Any compound that has anti-inflammatory effects. chebi589dcat7 antiinflammatory agent|antiinflammatory agents|anti-inflammatory agents chebi_ontology owl:Class CHEBI:62457 biolink:NamedThing (17Z)-protosta-17(20),24-dien-3beta-ol A 3beta-hydroxy steroid having an ent-dammarane skeleton with a double bond at C-24 and a Z-double bond at C-17(20). chebi589dcat7 (17Z)-ent-10alpha-dammara-17,24-dien-3alpha-ol|protostadienol|protosta-17(20)Z,24-dien-3beta-ol|(3beta,8alpha,9beta,13alpha,14beta,17Z)-dammara-17,24-dien-3beta-ol|(17Z)-protosta-17(20),24-dien-3beta-ol 0 C30H50O InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,23-26,31H,9,11-19H2,1-8H3/b22-21-/t23-,24-,25-,26-,28-,29-,30-/m0/s1 CKYVHRSYUPJCLG-PTZNGALWSA-N 426.71740 426.38617 [H][C@@]12CC[C@@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@]3(C)[C@@]1(C)CC\C2=C(/C)CCC=C(C)C CHEBI:64430 PMID:19415934|PMID:19216560|PMID:19951700|Reaxys:2545048 chebi_ontology owl:Class CHEBI:26893 biolink:NamedThing tetracyclic triterpenoid Any triterpenoid consisting of a tetracyclic skeleton. chebi589dcat7 tetracyclic triterpenoids chebi_ontology owl:Class CHEBI:139211 biolink:NamedThing N-[8-([1,1'-biphenyl]-4-yl)octanoyl]-1-O-(alpha-D-galactopyranosyl)phytosphingosine A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-([1,1'-biphenyl]-4-yl)octanoyl group attached to the nitrogen. chebi589dcat7 1-O-(alpha-D-galactopyranosyl)-N-[9-([1,1'-biphenyl]-4-yl)octanoyl]phytosphingosine|8-([1,1'-biphenyl]-4-yl)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]octanamide|8-([1,1'-biphenyl]-4-yl)-N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]- 2,3-dihydroxyheptadecyl}octanamide 0 C44H71NO9 InChI=1S/C44H71NO9/c1-2-3-4-5-6-7-8-9-10-11-14-20-25-37(47)40(49)36(32-53-44-43(52)42(51)41(50)38(31-46)54-44)45-39(48)26-21-15-12-13-17-22-33-27-29-35(30-28-33)34-23-18-16-19-24-34/h16,18-19,23-24,27-30,36-38,40-44,46-47,49-52H,2-15,17,20-22,25-26,31-32H2,1H3,(H,45,48)/t36-,37+,38+,40-,41-,42-,43+,44-/m0/s1 WWYKWFIXNRRKKH-UHTOCBDZSA-N 758.038 757.51288 [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCC2=CC=C(C=C2)C=3C=CC=CC3)=O PMID:18712867|Patent:CA2683681|PMID:20616071 chebi_ontology owl:Class CHEBI:175512 biolink:NamedThing Citrunobin chebi589dcat7 (E)-1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one 0 C21H20O5 InChI=1S/C21H20O5/c1-21(2)11-10-15-18(25-3)12-17(24)19(20(15)26-21)16(23)9-6-13-4-7-14(22)8-5-13/h4-12,22,24H,1-3H3/b9-6+ RPGWAGOTDRYEAD-RMKNXTFCSA-N 352.386 352.13107 O1C(C=CC=2C1=C(C(O)=CC2OC)C(=O)/C=C/C3=CC=C(O)C=C3)(C)C Chemspider:24846002|LIPID_MAPS_instance:LMPK12120308|HMDB:HMDB0035129 chebi_ontology owl:Class CHEBI:23086 biolink:NamedThing chalcones A ketone that is 1,3-diphenylpropenone (benzylideneacetophenone), ArCH=CH(=O)Ar, and its derivatives formed by substitution. chebi589dcat7 chalcones|chalconoid|chalconoids KEGG:C15589 chebi_ontology owl:Class CHEBI:122095 biolink:NamedThing 1-(3-methyl-1-piperidinyl)-2-(2-quinoxalinylthio)ethanone chebi589dcat7 0 C16H19N3OS InChI=1S/C16H19N3OS/c1-12-5-4-8-19(10-12)16(20)11-21-15-9-17-13-6-2-3-7-14(13)18-15/h2-3,6-7,9,12H,4-5,8,10-11H2,1H3 OOAPYKLARLJPAY-UHFFFAOYSA-N 301.408 301.12488 CC1CCCN(C1)C(=O)CSC2=NC3=CC=CC=C3N=C2 LINCS:LSM-33538 chebi_ontology owl:Class CHEBI:38771 biolink:NamedThing quinoxaline derivative Any naphthyridine derivative that is a derivative of quinoxaline (1,4-naphthyridine). chebi589dcat7 quinoxaline derivatives|quinoxalines chebi_ontology owl:Class CHEBI:150006 biolink:NamedThing SERCA activator A biochemical role describing any compound that activates Sarcoplasmic/Endoplasmic Reticulum Calcium-ATPase (EC 7.2.2.10). chebi589dcat7 SERCA activators|EC 7.2.2.10 activators|Sarcoplasmic/Endoplasmic Reticulum Calcium-ATPase activators|Sarcoplasmic/Endoplasmic Reticulum Calcium-ATPase activator|EC 7.2.2.10 activator chebi_ontology owl:Class CHEBI:52206 biolink:NamedThing biochemical role A biological role played by the molecular entity or part thereof within a biochemical context. chebi589dcat7 chebi_ontology owl:Class CHEBI:66323 biolink:NamedThing WF14865B A member of the class of guanidines isolated from the culture mycelium of the fungal strain Aphanoascus fulvescens and has been shown to exhibit inhibitory activity against cathepsin B and L. chebi589dcat7 4-[3-[N-[[(2S,3S)-3-trans-carboxyoxiran-2-yl]carbonyl]-L-leucyl]aminopropanyl]-1H-imidazol-2-yl amine|(2S,3S)-3-{[(2S)-1-{[3-(2-amino-1H-imidazol-4-yl)propyl]amino}-4-methyl-1-oxopentan-2-yl]carbamoyl}oxirane-2-carboxylic acid 0 C16H25N5O5 InChI=1S/C16H25N5O5/c1-8(2)6-10(21-14(23)11-12(26-11)15(24)25)13(22)18-5-3-4-9-7-19-16(17)20-9/h7-8,10-12H,3-6H2,1-2H3,(H,18,22)(H,21,23)(H,24,25)(H3,17,19,20)/t10-,11-,12-/m0/s1 ANTVWDOUZRJATD-SRVKXCTJSA-N 367.40020 367.18557 CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(O)=O)C(=O)NCCCc1c[nH]c(N)n1 Reaxys:8652401|PMID:10908107 chebi_ontology owl:Class CHEBI:65970 biolink:NamedThing sodium globostellatate B An organic sodium salt that is the monosodium salt of globostellatic acid B. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells. chebi589dcat7 sodium (3Z,3aS,5aR,6R,7R,9aR,9bS)-7-(acetyloxy)-3-[(3E,5E,8E)-10-hydroxy-7-methoxy-6,10-dimethylundeca-3,5,8-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylate 0 C33H47NaO7 InChI=1S/C33H48O7.Na/c1-20(24(39-9)13-16-30(4,5)38)11-10-12-21(2)28-23(35)19-26-31(6)18-15-27(40-22(3)34)33(8,29(36)37)25(31)14-17-32(26,28)7;/h10-13,16,24-27,38H,14-15,17-19H2,1-9H3,(H,36,37);/q;+1/p-1/b12-10+,16-13+,20-11+,28-21+;/t24?,25-,26+,27-,31+,32+,33-;/m1./s1 BHUMXQLANUZBGM-CKDMDEKCSA-M 578.71180 578.32195 [Na+].[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(C)/C=C/C=C(\C)C(OC)\C=C\C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C([O-])=O PMID:8778241 chebi_ontology owl:Class CHEBI:38700 biolink:NamedThing organic sodium salt chebi589dcat7 organic sodium salt|organic sodium salts chebi_ontology owl:Class CHEBI:15932 biolink:NamedThing apiin A beta-D-glucoside having a beta-D-apiosyl residue at the 2-position and a 5,4'-dihydroxyflavon-7-yl moiety at the anomeric position. chebi589dcat7 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-beta-D-glucopyranoside|5,7,4'-trihydroxyflavone 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside]|Apioside|5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 3-C-(hydroxymethyl)-beta-D-glycero-tetrofuranosyl-(1->2)-beta-D-glucopyranoside|7-O-(beta-D-Apiofuranosyl-1,2-beta-D-glucosyl)-5,7,4'-trihydroxyflavone|7-[(2-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxy-phenyl)-4H-1-benzopyran-4-one|Apiin|7-((2-O-beta-D-Apiofuranosyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyranone|apigenin 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside] 0 C26H28O14 InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1 NTDLXWMIWOECHG-YRCFQSNFSA-N 564.49212 564.14791 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O CHEBI:2278|CHEBI:20775|CHEBI:12250 PMID:18553272|PMID:10722209|KNApSAcK:C00001019|Wikipedia:Apiin|MetaCyc:7-O-BETA-D-APIOFURANOSYL-12-BETA-D-GLU|Patent:CN1413643|PMID:21834233|HMDB:HMDB0030843|CAS:26544-34-3|KEGG:C04858|LINCS:LSM-18987|Patent:CN1284492|LIPID_MAPS_instance:LMPK12110337|PMID:15813363|Reaxys:72966|PMID:17637182 chebi_ontology owl:Class CHEBI:50018 biolink:NamedThing glycosyloxyflavone A member of the class of flavones having one or more glycosyl residues attached at unspecified positions. chebi589dcat7 flavone glycosides|glycosyloxyflavone|flavone glycoside|glycosyloxyflavones chebi_ontology owl:Class CHEBI:51886 biolink:NamedThing BODIPY FL chebi589dcat7 4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-propionic acid|(3-{5-[(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN)methyl]-1H-pyrrol-2-yl-kappaN}propanoato)(difluoro)boron 0 C14H15BF2N2O2 InChI=1S/C14H15BF2N2O2/c1-9-7-10(2)18-13(9)8-12-4-3-11(5-6-14(20)21)19(12)15(18,16)17/h3-4,7-8H,5-6H2,1-2H3,(H,20,21) BJDJEJIINKBPHY-UHFFFAOYSA-N 292.08899 292.11946 Cc1cc(C)n2c1C=C1C=CC(CCC(O)=O)=[N+]1[B-]2(F)F Beilstein:9347491 chebi_ontology owl:Class CHEBI:90918 biolink:NamedThing C-type aurachin Any aurachin in which the farnesyl residue is positioned at C3 of the quinoline core (cf. A-type aurachin, in which the farnesyl residue is positioned at C4). C-type aurachins are converted into A-type aurachins by late stage tailoring reactions. chebi589dcat7 C-type aurachins chebi_ontology owl:Class CHEBI:90915 biolink:NamedThing aurachin Compounds comprising a class of isoprenoid quinoline alkaloids originally isolated from the myxobacterium Stigmatella aurantiaca together with their semi-synthetic and fully synthetic analogues. They are divided into A-type or C-type aurachins according to the position of the farnesyl residue either at C4 or C3 of the quinoline core, respectively. chebi589dcat7 aurachins PMID:3106289 chebi_ontology owl:Class CHEBI:126305 biolink:NamedThing (6S,7S,8S)-4-(benzenesulfonyl)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one chebi589dcat7 0 C24H26N2O4S InChI=1S/C24H26N2O4S/c1-17(2)8-9-18-10-12-19(13-11-18)24-21-14-25(15-23(28)26(21)22(24)16-27)31(29,30)20-6-4-3-5-7-20/h3-7,10-13,17,21-22,24,27H,14-16H2,1-2H3/t21-,22-,24+/m1/s1 VZUXFTGZMHEPAS-AKFKNWHVSA-N 438.541 438.16133 CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4 LINCS:LSM-37871 chebi_ontology owl:Class CHEBI:108988 biolink:NamedThing N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]acetamide chebi589dcat7 0 C21H16F3N3O4S InChI=1S/C21H16F3N3O4S/c1-29-14-5-2-12(3-6-14)15-9-18(21(22,23)24)27-20(26-15)32-10-19(28)25-13-4-7-16-17(8-13)31-11-30-16/h2-9H,10-11H2,1H3,(H,25,28) YRVBNLPHORBMTD-UHFFFAOYSA-N 463.432 463.08136 COC1=CC=C(C=C1)C2=CC(=NC(=N2)SCC(=O)NC3=CC4=C(C=C3)OCO4)C(F)(F)F LINCS:LSM-20386 chebi_ontology owl:Class CHEBI:39447 biolink:NamedThing pyrimidines Any compound having a pyrimidine as part of its structure. chebi589dcat7 CHEBI:13681|CHEBI:26448 chebi_ontology owl:Class CHEBI:2069 biolink:NamedThing (E)-5-hydroxyferulic acid The E-isomer of 5-hydroxyferulic acid. chebi589dcat7 3-methoxy-4,5-dihydroxy-trans-cinnamic acid|(2E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid|(2E)-3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenoic acid|trans-5-hydroxyferulic acid|(E)-5-hydroxyferulic acid 0 C10H10O5 InChI=1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)/b3-2+ YFXWTVLDSKSYLW-NSCUHMNNSA-N 210.185 210.05282 C1(=CC(=C(C(=C1)OC)O)O)/C=C/C(O)=O CAS:110642-42-7|HMDB:HMDB0035484 chebi_ontology owl:Class CHEBI:20582 biolink:NamedThing 5-hydroxyferulic acid Ferulic acid in which the ring hydrogen at position 5 is substituted by a hydroxy group. chebi589dcat7 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid|3-(3,4-dihydroxy-5-methoxyphenyl)acrylic acid|3-methoxycaffeic acid|3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenoic acid|3,4-dihydroxy-5-methoxycinnamic acid 0 C10H10O5 InChI=1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13) YFXWTVLDSKSYLW-UHFFFAOYSA-N 210.185 210.05282 OC(C(=CC1=CC(=C(O)C(=C1)O)OC)[H])=O Wikipedia:5-Hydroxyferulic_acid|FooDB:FDB014170|HMDB:HMDB0035484|Beilstein:2697317|CAS:1782-55-4|KNApSAcK:C00007336|PMID:27888422 chebi_ontology owl:Class CHEBI:17851 biolink:NamedThing m(7)G(5')pppAm mRNA containing a 2'-O-methyladenosine cap. chebi589dcat7 m(7)G(5')pppA(m)|m7G(5')pppAm C27H36N10O23P4R(C5H7O6PR)n CHEBI:25101|CHEBI:10591|CHEBI:14545 PMID:627567|PMID:670176|PMID:6452534|KEGG:C01972|PMID:670177|PMID:1194286|MetaCyc:CPD-8628|PMID:833934|PMID:513196 chebi_ontology owl:Class CHEBI:37045 biolink:NamedThing purine ribonucleoside 5'-triphosphate chebi589dcat7 purine ribonucleoside 5'-triphosphates chebi_ontology owl:Class CHEBI:106604 biolink:NamedThing 2-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide chebi589dcat7 0 C26H36N4O5 InChI=1S/C26H36N4O5/c1-18-13-30(14-20-8-10-27-11-9-20)19(2)16-35-23-12-21(28-25(31)17-33-4)6-7-22(23)26(32)29(3)15-24(18)34-5/h6-12,18-19,24H,13-17H2,1-5H3,(H,28,31)/t18-,19-,24+/m1/s1 MPHSNZGGXIVNOW-IECBHUPTSA-N 484.589 484.26857 C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=NC=C3 LINCS:LSM-17962 chebi_ontology owl:Class CHEBI:166050 biolink:NamedThing Tyr-Val-Ser chebi589dcat7 (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid 0 C17H25N3O6 InChI=1S/C17H25N3O6/c1-9(2)14(16(24)19-13(8-21)17(25)26)20-15(23)12(18)7-10-3-5-11(22)6-4-10/h3-6,9,12-14,21-22H,7-8,18H2,1-2H3,(H,19,24)(H,20,23)(H,25,26)/t12-,13-,14-/m0/s1 RVGVIWNHABGIFH-IHRRRGAJSA-N 367.402 367.17434 O=C(N[C@@H](CO)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(C)C chebi_ontology owl:Class CHEBI:37599 biolink:NamedThing bis(2-chloroethyl)amine chebi589dcat7 nornitrogen mustard|2,2'-dichlorodiethylamine|bis(chloroethyl)amine|NH-Lost|bis(2-chloroethyl)amine|2-chloro-N-(2-chloroethyl)ethanamine 0 C4H9Cl2N InChI=1S/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2 TXFLGZOGNOOEFZ-UHFFFAOYSA-N 142.02640 141.01120 ClCCNCCCl CAS:334-22-5|KEGG:C16552|Beilstein:605316|Gmelin:464204 chebi_ontology owl:Class CHEBI:37598 biolink:NamedThing nitrogen mustard Compounds having two beta-haloalkyl groups bound to a nitrogen atom, as in (X-CH2-CH2)2NR. chebi589dcat7 nitrogen mustard compound|nitrogen mustards|nitrogen mustard compounds Wikipedia:Nitrogen_mustard chebi_ontology owl:Class CHEBI:80374 biolink:NamedThing malonylglycitin A glycosyloxyisoflavone that is glycitin substituted by a malonyl group at position 6''. chebi589dcat7 3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside|6''-O-malonylglycitin 0 C25H24O13 InChI=1S/C25H24O13/c1-34-16-6-13-15(35-9-14(21(13)30)11-2-4-12(26)5-3-11)7-17(16)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7,9,18,22-26,31-33H,8,10H2,1H3,(H,27,28)/t18-,22-,23+,24-,25-/m1/s1 OWMHCYFEIJPHFB-GOZZSVHWSA-N 532.45030 532.12169 COc1cc2c(cc1O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O)occ(-c1ccc(O)cc1)c2=O Reaxys:4896907|PMID:25053043|HMDB:HMDB0039323|KEGG:C16197|PMID:25916398|CAS:137705-39-6 chebi_ontology owl:Class CHEBI:38083 biolink:NamedThing malonate ester An ester of malonic acid; any compound containing a malonate ester skeleton. chebi589dcat7 malonate|malonates|malonate esters chebi_ontology owl:Class CHEBI:100463 biolink:NamedThing 2-[(3R,6aR,8R,10aR)-1-[(3,5-dichlorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone chebi589dcat7 0 C27H30Cl2N2O5 InChI=1S/C27H30Cl2N2O5/c28-20-9-19(10-21(29)11-20)27(34)31-14-22(32)15-35-16-25-24(31)6-5-23(36-25)12-26(33)30-8-7-17-3-1-2-4-18(17)13-30/h1-4,9-11,22-25,32H,5-8,12-16H2/t22-,23-,24-,25+/m1/s1 RFSVTUPSJXWLCE-VPBXCIAMSA-N 533.444 532.15318 C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CC(=CC(=C3)Cl)Cl)O)O[C@H]1CC(=O)N4CCC5=CC=CC=C5C4 LINCS:LSM-11837 chebi_ontology owl:Class CHEBI:24922 biolink:NamedThing isoquinolines A class of organic heteropolycyclic compound consisting of isoquinoline and its substitution derivatives. chebi589dcat7 chebi_ontology owl:Class CHEBI:84530 biolink:NamedThing 6-methoxy-3-methyl-2-all-trans-heptaprenylhydroquinone A 6-methoxy-3-methyl-2-all-trans-polyprenylhydroquinone in which the polyprenyl component is specified as all-trans-heptaprenyl. chebi589dcat7 3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-5-methoxy-2-methylbenzene-1,4-diol|2-methoxy-3-methyl-6-all-trans-heptaprenylhydroquinone|6-methoxy-3-methyl-2-all-trans-heptaprenyl-1,4-benzoquinol|6-methoxy-3-methyl-2-heptaprenyl-1,4-benzoquinol|2-methoxy-3-methyl-6-all-trans-heptaprenyl-1,4-benzoquinol 0 C43H66O3 InChI=1S/C43H66O3/c1-32(2)17-11-18-33(3)19-12-20-34(4)21-13-22-35(5)23-14-24-36(6)25-15-26-37(7)27-16-28-38(8)29-30-40-39(9)41(44)31-42(46-10)43(40)45/h17,19,21,23,25,27,29,31,44-45H,11-16,18,20,22,24,26,28,30H2,1-10H3/b33-19+,34-21+,35-23+,36-25+,37-27+,38-29+ ROHKDMWQXDHLDY-HOHOQCMASA-N 630.98230 630.50120 COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O MetaCyc:CPD-9859 chebi_ontology owl:Class CHEBI:84167 biolink:NamedThing 2-methoxy-3-methyl-6-all-trans-polyprenylhydroquinone A polyprenylhydroquinone in which the polyprenyl substituent is at C-2 together with additional methyl and methoxy groups present at C3 and C-6 respectively. chebi589dcat7 DMQH2|6-methoxy-3-methyl-2-all-trans-polyprenyl-1,4-benzoquinol 0 (C5H8)nC8H10O3 MetaCyc:6Methoxy5Methyl2Polyprenyl14Benzoquinol|KEGG:C19859 chebi_ontology owl:Class CHEBI:108950 biolink:NamedThing 2-(2,3-dihydro-1H-inden-5-yloxy)-1-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]ethanone chebi589dcat7 0 C22H23F3N2O2 InChI=1S/C22H23F3N2O2/c23-22(24,25)18-5-2-6-19(14-18)26-9-11-27(12-10-26)21(28)15-29-20-8-7-16-3-1-4-17(16)13-20/h2,5-8,13-14H,1,3-4,9-12,15H2 XRUPRZLYHGUBSK-UHFFFAOYSA-N 404.426 404.17116 C1CC2=C(C1)C=C(C=C2)OCC(=O)N3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F LINCS:LSM-20348 chebi_ontology owl:Class CHEBI:26144 biolink:NamedThing piperazines chebi589dcat7 chebi_ontology owl:Class CHEBI:21547 biolink:NamedThing N-acetyl-L-aspartic acid An N-acyl-L-aspartic acid in which the acyl group is specified as acetyl. chebi589dcat7 N-acetylaspartic acid|(S)-2-(acetylamino)butanedioic acid|L-N-acetylaspartic acid|(2S)-2-acetamidobutanedioic acid|acetyl-L-aspartic acid|NAA|acetylaspartic acid|(S)-2-(acetylamino)succinic acid 0 C6H9NO5 InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 OTCCIMWXFLJLIA-BYPYZUCNSA-N 175.13940 175.04807 CC(=O)N[C@@H](CC(O)=O)C(O)=O PMID:20946933|PMID:1583881|PMID:2272391|PMID:21547934|MetaCyc:CPD-420|PMID:6131106|PMID:22770225|PMID:22284151|PMID:1400776|PMID:21920405|PMID:19445994|HMDB:HMDB0000812|CAS:997-55-7|PMID:2324740|PMID:17190852|PMID:20362635|Wikipedia:N-acetylaspartic_acid|PMID:17703473|PMID:21608034|Beilstein:1726198|KEGG:C01042|Reaxys:1726198|PMID:19816853 chebi_ontology owl:Class CHEBI:21647 biolink:NamedThing N-acyl-L-aspartic acid L-Aspartic acid substituted at nitrogen by an acyl group. chebi589dcat7 N-acyl-L-aspartic acids 0 C5H6NO5R 160.10480 160.02460 OC(=O)C[C@H](NC([*])=O)C(O)=O KEGG:C02715 chebi_ontology owl:Class CHEBI:15897 biolink:NamedThing N-(long-chain-acyl)ethanolamine Any N-acylethanolamine in which the acyl group has a chain length of C12 or greater. chebi589dcat7 N-(long-chain fatty acyl)ethanolamine 0 C3H6NO2R 88.085 88.03985 OCCNC([*])=O CHEBI:21485|CHEBI:7099|CHEBI:12537 chebi_ontology owl:Class CHEBI:167098 biolink:NamedThing N-(fatty acyl)-ethanolamine an N-acyl-ethanolamine where the acyl group is a fatty acyl chain with composition not specified, major species at pH 7.3. chebi589dcat7 an N-(fatty acyl)-ethanolamine 0 C3H6NO2R 88.085 88.03985 N(C(*)=O)(CCO)[H] chebi_ontology owl:Class CHEBI:52736 biolink:NamedThing FluorX A xanthene dye of absorption wavelength 494 nm and emission wavelength 520 nm, derived from fluorescin. chebi589dcat7 chebi_ontology owl:Class CHEBI:37929 biolink:NamedThing xanthene dye A dye derived by condensation of phthalic anhydride with resorcinol (and derivatives) or m-aminophenol (and derivatives). chebi589dcat7 xanthene dyes chebi_ontology owl:Class CHEBI:96675 biolink:NamedThing 2-fluoro-N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide chebi589dcat7 0 C26H30FN3O6S2 InChI=1S/C26H30FN3O6S2/c1-18-15-30(19(2)17-31)38(34,35)26-9-8-21(20-10-12-28-13-11-20)14-23(26)36-24(18)16-29(3)37(32,33)25-7-5-4-6-22(25)27/h4-14,18-19,24,31H,15-17H2,1-3H3/t18-,19-,24+/m0/s1 QHDFXKNEEFSYRF-AXHZCLLHSA-N 563.664 563.15601 C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=NC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@@H](C)CO LINCS:LSM-8054 chebi_ontology owl:Class CHEBI:102349 biolink:NamedThing 3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2R,3S)-3-methoxy-2-methyl-4-[methyl-[(1-methyl-4-imidazolyl)sulfonyl]amino]butyl]urea chebi589dcat7 0 C21H32FN5O5S InChI=1S/C21H32FN5O5S/c1-15(19(32-5)11-26(4)33(30,31)20-12-25(3)14-23-20)10-27(16(2)13-28)21(29)24-18-8-6-17(22)7-9-18/h6-9,12,14-16,19,28H,10-11,13H2,1-5H3,(H,24,29)/t15-,16-,19-/m1/s1 APPCZAALLCDYNG-GPMSIDNRSA-N 485.575 485.21082 C[C@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@@H](CN(C)S(=O)(=O)C2=CN(C=N2)C)OC LINCS:LSM-13701 chebi_ontology owl:Class CHEBI:138680 biolink:NamedThing HP_dp05_0001 A heparin pentasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-D-glucopyranosyl, and beta-D-glucopyranuronic acid joined in sequence by alpha-(1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA. chebi589dcat7 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-alpha-L-idopyranuronosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronic acid|alpha-delta4,5-UA(2S)-(1-4)-alpha-D-GlcpNS(6S)-(1-4)-alpha-L-IdopA-(1-4)-alpha-D-GlcpNAc(6S)-(1-4)-beta-D-GlcpA 0 C32H48N2O39S4 InChI=1S/C32H48N2O39S4/c1-5(35)33-10-12(37)19(8(3-62-75(53,54)55)65-29(10)70-21-14(39)16(41)28(49)67-23(21)26(45)46)68-31-17(42)15(40)22(24(72-31)27(47)48)71-30-11(34-74(50,51)52)13(38)20(9(66-30)4-63-76(56,57)58)69-32-18(73-77(59,60)61)6(36)2-7(64-32)25(43)44/h2,6,8-24,28-32,34,36-42,49H,3-4H2,1H3,(H,33,35)(H,43,44)(H,45,46)(H,47,48)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/t6-,8+,9+,10+,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23-,24+,28+,29+,30+,31+,32-/m0/s1 QHZIIIFVTMTCRD-FFWVQKMJSA-N 1212.979 1212.07170 O1[C@H]([C@@H]([C@H](C=C1C(=O)O)O)OS(O)(=O)=O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4COS(O)(=O)=O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5C(=O)O)O)O)O)NC(=O)C)O)O)O)NS(O)(=O)=O)O GlyTouCan:G90831KA|PMID:20729345 chebi_ontology owl:Class CHEBI:119107 biolink:NamedThing 4-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide chebi589dcat7 0 C24H28FN3O5S InChI=1S/C24H28FN3O5S/c25-18-6-9-21(10-7-18)34(31,32)26-22-11-8-20(33-23(22)17-29)16-24(30)28-14-12-27(13-15-28)19-4-2-1-3-5-19/h1-11,20,22-23,26,29H,12-17H2/t20-,22+,23-/m0/s1 RXWWLGBTGKBRLQ-WWNPGLIZSA-N 489.562 489.17337 C1CN(CCN1C2=CC=CC=C2)C(=O)C[C@@H]3C=C[C@H]([C@@H](O3)CO)NS(=O)(=O)C4=CC=C(C=C4)F LINCS:LSM-30556 chebi_ontology owl:Class CHEBI:130660 biolink:NamedThing (2R,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-1-(4-ethyl-2-thiazolyl)-4-(hydroxymethyl)-2-azetidinecarbonitrile chebi589dcat7 0 C21H23N3OS InChI=1S/C21H23N3OS/c1-2-17-13-26-21(23-17)24-18(11-22)20(19(24)12-25)16-9-7-15(8-10-16)14-5-3-4-6-14/h5,7-10,13,18-20,25H,2-4,6,12H2,1H3/t18-,19-,20+/m0/s1 OJTGKSLRGSSVTQ-SLFFLAALSA-N 365.494 365.15618 CCC1=CSC(=N1)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CCCC4)CO LINCS:LSM-42209 chebi_ontology owl:Class CHEBI:107997 biolink:NamedThing 6-ethoxy-3-[[[1-(2-methylbutan-2-yl)-5-tetrazolyl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one chebi589dcat7 0 C24H30N6O2S InChI=1S/C24H30N6O2S/c1-5-24(3,4)30-22(26-27-28-30)16-29(15-20-8-7-11-33-20)14-18-12-17-13-19(32-6-2)9-10-21(17)25-23(18)31/h7-13H,5-6,14-16H2,1-4H3,(H,25,31) NXHUITDSVPREHK-UHFFFAOYSA-N 466.601 466.21510 CCC(C)(C)N1C(=NN=N1)CN(CC2=CC=CS2)CC3=CC4=C(C=CC(=C4)OCC)NC3=O LINCS:LSM-19374 chebi_ontology owl:Class CHEBI:126042 biolink:NamedThing (4-fluorophenyl)-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanone chebi589dcat7 0 C25H28FN3O3 InChI=1S/C25H28FN3O3/c1-28-21-13-18(32-2)7-8-19(21)22-23(28)20(14-30)27-15-25(22)9-11-29(12-10-25)24(31)16-3-5-17(26)6-4-16/h3-8,13,20,27,30H,9-12,14-15H2,1-2H3/t20-/m0/s1 QQXVFLACFWUXCU-FQEVSTJZSA-N 437.507 437.21147 CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](NCC34CCN(CC4)C(=O)C5=CC=C(C=C5)F)CO LINCS:LSM-37609 chebi_ontology owl:Class CHEBI:81188 biolink:NamedThing Zizybeoside II chebi589dcat7 0 C25H38O16 InChI=1S/C25H38O16/c26-6-11-14(29)17(32)19(34)23(37-11)40-21-16(31)13(8-28)39-25(36-9-10-4-2-1-3-5-10)22(21)41-24-20(35)18(33)15(30)12(7-27)38-24/h1-5,11-35H,6-9H2/t11-,12+,13-,14-,15+,16-,17+,18-,19-,20+,21+,22-,23+,24+,25-/m1/s1 BEDWWZCYHCGAKV-NERULQDISA-N 594.55960 594.21599 OC[C@@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O KEGG:C17565 chebi_ontology owl:Class CHEBI:96794 biolink:NamedThing (8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one chebi589dcat7 0 C24H34F3N5O3 InChI=1S/C24H34F3N5O3/c1-17-11-32(18(2)15-33)23(34)8-5-9-31-13-21(28-29-31)16-35-22(17)14-30(3)12-19-6-4-7-20(10-19)24(25,26)27/h4,6-7,10,13,17-18,22,33H,5,8-9,11-12,14-16H2,1-3H3/t17-,18+,22+/m0/s1 KWAFQNIHTBJTFB-NJNPRVFISA-N 497.555 497.26137 C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC(=CC=C3)C(F)(F)F)N=N2)[C@H](C)CO LINCS:LSM-8173 chebi_ontology owl:Class CHEBI:155566 biolink:NamedThing N-[(2R,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R,6S)-5-Acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide chebi589dcat7 WURCS=2.0/4,5,4/[a2112h-1a_1-5_2*NCC/3=O][a2112h-1b_1-5][a1221m-1a_1-5][a2122h-1b_1-5_2*NCC/3=O]/1-2-3-1-4/a3-b1_a6-e1_b2-c1_b3-d1|Fuc(a1-2)[GalNAc(a1-3)]Gal(b1-3)[GlcNAc(b1-6)]a-GalNAc|6-deoxy-alpha-L-galacto-hexopyranosyl-(1->2)-[2-acetamido-2-deoxy-alpha-D-galacto-hexopyranosyl-(1->3)]-beta-D-galacto-hexopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->6)]-2-acetamido-2-deoxy-alpha-D-galacto-hexopyranose 0 C36H61N3O25 InChI=1S/C36H61N3O25/c1-9-20(46)27(53)28(54)35(57-9)64-31-30(63-34-18(38-11(3)44)26(52)22(48)14(6-41)60-34)23(49)15(7-42)61-36(31)62-29-19(39-12(4)45)32(55)58-16(24(29)50)8-56-33-17(37-10(2)43)25(51)21(47)13(5-40)59-33/h9,13-36,40-42,46-55H,5-8H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)/t9-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-,25+,26+,27+,28-,29+,30-,31+,32-,33+,34+,35-,36-/m0/s1 IMWBPJUNNKJCHF-OSWNFGJUSA-N 935.880 935.35941 O([C@@H]1O[C@@H]([C@H](O)[C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO)[C@H]1O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)CO)[C@H]4[C@@H](O)[C@H](O[C@H](O)[C@@H]4NC(=O)C)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5NC(=O)C)CO GlyGen:G96066HD|GlyTouCan:G96066HD chebi_ontology owl:Class CHEBI:22338 biolink:NamedThing alkyloxy group An alkyl substituent attached to the remainder of a molecule via oxygen. chebi589dcat7 alkoxyl group|alkoxo groups|alkyloxy groups|alkoxo group|alkoxyl groups|alkoxy groups chebi_ontology owl:Class CHEBI:33456 biolink:NamedThing organoheteryl group A univalent group containing carbon which has its free valence at an atom other than carbon. chebi589dcat7 groupe organoheteryle|organoelement group|organoheteryl groups|organoheteryl group|grupos organoheterilo|grupo organoheterilo chebi_ontology owl:Class CHEBI:34128 biolink:NamedThing 11,12,15-THETA chebi589dcat7 (5Z,8Z,13E,15S)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid|11,12,15-TriHETRE|11,12,15-THETA|11,12,15S-Trihydroxy-5Z,8Z,13E-eicosatrienoic acid|(5Z,8Z,13E)-(15S)-11,12,15-Trihydroxyicosa-5,8,12-trienoic acid|11,12,15-Trihydroxyicosatrienoic acid|(5Z,8Z,13E)-(15S)-11,12,15-Trihydroxyeicosa-5,8,12-trienoic acid|11,12,15-Trihydroxyicosatrienoate|11,12,15S-Trihydroxy-5Z,8Z,13E-eicosatrienoate 0 C20H34O5 InChI=1S/C20H34O5/c1-2-3-9-12-17(21)15-16-19(23)18(22)13-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/b6-4-,10-7-,16-15+/t17-,18?,19?/m0/s1 PRMWQIVYOYCJQC-YZSNCDGGSA-N 354.482 354.24062 CCCCC[C@H](O)\C=C\C(O)C(O)C\C=C/C\C=C/CCCC(O)=O PMID:14622984|PMID:16024567|HMDB:HMDB0004684|PMID:12907422|PMID:15388505|PMID:21359215|KEGG:C14782 chebi_ontology owl:Class CHEBI:140345 biolink:NamedThing hydroxy polyunsaturated fatty acid Any polyunsaturated fatty acid carrying one or more hydroxy substituents. chebi589dcat7 chebi_ontology owl:Class CHEBI:38923 biolink:NamedThing cyclobutadipyrimidine chebi589dcat7 Cyclobutadipyrimidine (in DNA)|cyclobutadipyrimidines KEGG:C03103 chebi_ontology owl:Class CHEBI:26979 biolink:NamedThing organic heterotricyclic compound An organic tricyclic compound in which at least one of the rings of the tricyclic skeleton contains one or more heteroatoms. chebi589dcat7 heterotricyclic compounds|organic heterotricyclic compounds chebi_ontology owl:Class CHEBI:168224 biolink:NamedThing (17Z)-1alpha,25-dihydroxy-26,27-dimethyl-17,20,22,22,23,23-hexadehydrovitamin D3 / (17Z)-1alpha,25-dihydroxy-26,27-dimethyl-17,20,22,22,23,23-hexadehydrocholecalciferol chebi589dcat7 (1R,3S,5Z)-5-[(2E)-2-[(1Z,3aS,7aS)-1-(6-ethyl-6-hydroxyoct-3-yn-2-ylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol 0 C29H42O3 InChI=1S/C29H42O3/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(30)19-27(31)21(23)4/h12-13,24,26-27,30-32H,4,6-7,9,11,14-19H2,1-3,5H3/b22-12+,23-13-,25-20-/t24-,26+,27+,28-/m1/s1 UENVSUKLKMJWQW-IGELHMHJSA-N 438.652 438.31340 O[C@@H]1C\C(=C\C=C/2\[C@]3([C@](CCC2)(/C(/CC3)=C(/C)\C#CCC(O)(CC)CC)C)[H])\C([C@@H](O)C1)=C Chemspider:7826440|LIPID_MAPS_instance:LMST03020391 chebi_ontology owl:Class CHEBI:35341 biolink:NamedThing steroid Any of naturally occurring compounds and synthetic analogues, based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. Natural steroids are derived biogenetically from squalene which is a triterpene. chebi589dcat7 steroids|Steroid|a steroid 0 C19H31R 259.450 259.24258 C12C(C3C(C(CC3)*)(C)CC1)CCC4C2(CCCC4)C CHEBI:13687|CHEBI:26768|CHEBI:9263 KEGG:C00377|MetaCyc:Steroids chebi_ontology owl:Class CHEBI:77590 biolink:NamedThing armodafinil A 2-[(diphenylmethyl)sulfinyl]acetamide that has R configuration at the sulfur atom. Like its racemate, modafinil, it is used for the treatment of sleeping disorders such as narcolepsy, obstructive sleep apnoea, and shift-work sleep disorder. Peak concentration in the blood later occurs later following administration than with modafinil, so it is thought that armodafinil may be more effective than modafinil in treating people with excessive daytime sleepiness. chebi589dcat7 (-)-modafinil|CEP 10953|Nuvigil|2-[(R)-(diphenylmethyl)sulfinyl]acetamide|CEP-10953|(R)-modafinil|(R)-(-)-modafinil|armodafinilum|armodafinilo|armodafinil|(-)-(R)-modafinil 0 C15H15NO2S InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)/t19-/m1/s1 YFGHCGITMMYXAQ-LJQANCHMSA-N 273.35000 273.08235 NC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1 PMID:24122734|PMID:19689169|PMID:23983964|PMID:22967783|PMID:21427431|PMID:22917711|KEGG:D03215|Reaxys:9767970|CAS:112111-43-0|PMID:20816042|PMID:22803602|PMID:22128728|PMID:20697340|PMID:22039290|PMID:22537794|PMID:19663523|PMID:22960434|PMID:23251870|Wikipedia:Armodafinil|PMID:22210169|Drug_Central:4501 chebi_ontology owl:Class CHEBI:77585 biolink:NamedThing 2-[(diphenylmethyl)sulfinyl]acetamide A sulfoxide that is dimethylsulfoxide in which two hydrogens attached to one of the methyl groups are replaced by phenyl groups, while one hydrogen attached to the other methyl group is replaced by a carbamoyl (aminocarbonyl) group. chebi589dcat7 2-[(diphenylmethyl)sulfinyl]acetamide 0 C15H15NO2S InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17) YFGHCGITMMYXAQ-UHFFFAOYSA-N 273.35000 273.08235 NC(=O)CS(=O)C(c1ccccc1)c1ccccc1 LINCS:LSM-1343 chebi_ontology owl:Class CHEBI:99836 biolink:NamedThing N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyrazinecarboxamide chebi589dcat7 0 C25H30N4O4 InChI=1S/C25H30N4O4/c30-17-23-21(28-25(32)22-16-26-10-11-27-22)7-6-20(33-23)15-24(31)29-12-8-19(9-13-29)14-18-4-2-1-3-5-18/h1-7,10-11,16,19-21,23,30H,8-9,12-15,17H2,(H,28,32)/t20-,21-,23-/m1/s1 USGDOGGJJOICMT-MQSCRBSSSA-N 450.531 450.22671 C1CN(CCC1CC2=CC=CC=C2)C(=O)C[C@H]3C=C[C@H]([C@H](O3)CO)NC(=O)C4=NC=CN=C4 LINCS:LSM-11215 chebi_ontology owl:Class CHEBI:26151 biolink:NamedThing piperidines chebi589dcat7 chebi_ontology owl:Class CHEBI:125346 biolink:NamedThing 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenyl-1-piperazinyl)ethanone chebi589dcat7 0 C34H41N3O5 InChI=1S/C34H41N3O5/c38-28-23-37(22-26-11-13-30(14-12-26)41-29-9-5-2-6-10-29)32-16-15-31(42-33(32)25-40-24-28)21-34(39)36-19-17-35(18-20-36)27-7-3-1-4-8-27/h1-14,28,31-33,38H,15-25H2/t28-,31-,32+,33-/m1/s1 WFSMXLKWCXLDNK-YHIGAFCSSA-N 571.708 571.30462 C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@H]1CC(=O)N5CCN(CC5)C6=CC=CC=C6 LINCS:LSM-36818 chebi_ontology owl:Class CHEBI:107243 biolink:NamedThing 4-[[[[2-(3-pyridinyl)-1-piperidinyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester chebi589dcat7 0 C19H22N4O2S InChI=1S/C19H22N4O2S/c1-25-18(24)14-7-9-16(10-8-14)21-19(26)22-23-12-3-2-6-17(23)15-5-4-11-20-13-15/h4-5,7-11,13,17H,2-3,6,12H2,1H3,(H2,21,22,26) JYHJDKYRRNJQCO-UHFFFAOYSA-N 370.470 370.14635 COC(=O)C1=CC=C(C=C1)NC(=S)NN2CCCCC2C3=CN=CC=C3 LINCS:LSM-18597 chebi_ontology owl:Class CHEBI:36054 biolink:NamedThing benzoate ester Esters of benzoic acid or substituted benzoic acids. chebi589dcat7 benzoic acid esters|benzoate ester|benzoate esters chebi_ontology owl:Class CHEBI:53621 biolink:NamedThing chloromethylisothiazolinone A 1,2-thiazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom and a chlorine at C-5. It is a powerful biocide and preservative and is the major active ingredient in the commercial product Kathon(TM). chebi589dcat7 5-chloro-2-methyl-1,2-thiazol-3(2H)-one|5-chloro-2-methyl-2H-isothiazol-3-one|MCI|methylchloroisothiazolinone|CMIT|5-Chloro-2-methyl-4-isothiazolin-3-one|2,3-dihydro-2-methyl-3-oxo-5-chloroisothiazole 0 C4H4ClNOS InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 DHNRXBZYEKSXIM-UHFFFAOYSA-N 149.59900 148.97021 Cn1sc(Cl)cc1=O PMID:22994269|PMID:20566902|PMID:10416701|Reaxys:1210149|Wikipedia:Methylchloroisothiazolinone|PMID:23510348|PMID:20492831|PMID:23510349|CAS:26172-55-4|PMID:21616561|Beilstein:1210149 chebi_ontology owl:Class CHEBI:76993 biolink:NamedThing (3R)-3-hydroxyacyl group Any 3-hydroxyacyl group in which the carbon bearing the hydroxy substituent has R configuration. chebi589dcat7 a (3R)-hydroxyacyl group|(R)-3-hydroxyacyl group|(R)-beta-hydroxyacyl group 0 C3H4O2R 72.063 72.02113 C(=O)(C[C@@H](*)O)* chebi_ontology owl:Class CHEBI:136854 biolink:NamedThing 3-hydroxyacyl group Any univalent carboacyl group that is derived from a 3-hydroxycarboxylic acid. chebi589dcat7 beta-hydroxyacyl group|a 3-hydroxyacyl group of bacterial toxin 0 C3H4O2R 72.063 72.02113 O=C(CC(O)*)* chebi_ontology owl:Class CHEBI:18896 biolink:NamedThing 1,2-dihydroxynaphthalene-6-sulfonate chebi589dcat7 chebi_ontology owl:Class CHEBI:22713 biolink:NamedThing arenesulfonate oxoanion chebi589dcat7 arenesulfonates chebi_ontology owl:Class CHEBI:74029 biolink:NamedThing 3-ethylcytosine A pyrimidone that is cytosine substituted by an ethyl group at position 3. chebi589dcat7 6-amino-1-ethylpyrimidin-2(1H)-one 0 C6H9N3O InChI=1S/C6H9N3O/c1-2-9-5(7)3-4-8-6(9)10/h3-4H,2,7H2,1H3 BOJJYWPYGHMXDH-UHFFFAOYSA-N 139.15520 139.07456 CCn1c(N)ccnc1=O Reaxys:5503061|MetaCyc:CPD0-1929 chebi_ontology owl:Class CHEBI:38338 biolink:NamedThing aminopyrimidine A member of the class of pyrimidines that is pyrimidine substituted by at least one amino group and its derivatives. chebi589dcat7 aminopyrimidines chebi_ontology owl:Class CHEBI:145650 biolink:NamedThing deoxytalose A deoxyhexose resulting from the replacement of at least one hydroxy group of a talose by a hydrogen. chebi589dcat7 chebi_ontology owl:Class CHEBI:23628 biolink:NamedThing deoxyhexose Any C6 deoxy sugar having at least one hydroxy group replaced by hydrogen. chebi589dcat7 deoxyhexoses|deoxyhexose chebi_ontology owl:Class CHEBI:66315 biolink:NamedThing rotundifolioside H A triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy groups at position 16 and 23 and a beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-fucopyranosyloxy group at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer cells. chebi589dcat7 13beta,28-epoxy-16alpha,23-dihydroxyurs-11-en-3beta-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-fucopyranoside|(3beta,16alpha)-16,23-dihydroxy-13,28-epoxyurs-11-en-3-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-6-deoxy-beta-D-galactopyranoside 0 C47H76O17 InChI=1S/C47H76O17/c1-21-8-14-46-20-59-47(38(46)22(21)2)15-10-27-42(4)12-11-29(43(5,19-49)26(42)9-13-44(27,6)45(47,7)16-28(46)51)62-40-36(33(55)30(52)23(3)60-40)64-41-37(34(56)32(54)25(17-48)61-41)63-39-35(57)31(53)24(50)18-58-39/h10,15,21-41,48-57H,8-9,11-14,16-20H2,1-7H3/t21-,22+,23-,24-,25-,26-,27-,28-,29+,30+,31+,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43+,44-,45+,46+,47+/m1/s1 GIGMOKRQIQCYNY-JFEKQVAJSA-N 913.09610 912.50825 [H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C=C[C@]24OC[C@@]5(CC[C@@H](C)[C@H](C)[C@@]25[H])[C@H](O)C[C@@]34C)[C@]1(C)CO PMID:12672986 chebi_ontology owl:Class CHEBI:63571 biolink:NamedThing trisaccharide derivative An oligosaccharide derivative that is formally obtained from a trisaccharide. chebi589dcat7 trisaccharide derivatives chebi_ontology owl:Class CHEBI:111160 biolink:NamedThing 1-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea chebi589dcat7 0 C27H39N5O4 InChI=1S/C27H39N5O4/c1-18(2)29-27(34)30-21-10-11-23-24(13-21)36-17-20(4)32(15-22-9-7-8-12-28-22)14-19(3)25(35-6)16-31(5)26(23)33/h7-13,18-20,25H,14-17H2,1-6H3,(H2,29,30,34)/t19-,20-,25+/m1/s1 YDXYYDXTJISMJT-FHAGJXEFSA-N 497.631 497.30020 C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3 LINCS:LSM-22603 chebi_ontology owl:Class CHEBI:155655 biolink:NamedThing N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-Acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide chebi589dcat7 WURCS=2.0/4,7,6/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5]/1-1-2-3-1-4-3/a4-b1_b4-c1_c3-d1_c6-g1_d4-e1_e3-f1|Gal(b1-3)GlcNAc(b1-4)Man(a1-3)[Man(a1-6)]Man(b1-4)GlcNAc(b1-4)b-GlcNAc|beta-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-alpha-D-manno-hexopyranosyl-(1->3)-[alpha-D-manno-hexopyranosyl-(1->6)]-beta-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranose 0 C48H81N3O36 InChI=1S/C48H81N3O36/c1-11(58)49-21-28(65)37(17(7-55)76-42(21)74)83-43-22(50-12(2)59)29(66)38(18(8-56)80-43)85-48-36(73)41(27(64)20(82-48)10-75-45-33(70)30(67)24(61)14(4-52)78-45)87-47-35(72)32(69)39(19(9-57)81-47)84-44-23(51-13(3)60)40(26(63)16(6-54)77-44)86-46-34(71)31(68)25(62)15(5-53)79-46/h14-48,52-57,61-74H,4-10H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26-,27-,28-,29-,30+,31+,32-,33+,34-,35+,36+,37-,38-,39-,40-,41+,42-,43+,44+,45+,46+,47-,48+/m1/s1 ZYGXJCGGZCCCDV-WQFNVXLTSA-N 1276.161 1275.45998 O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O)[C@H]6O)CO)[C@H]5NC(=O)C)CO)[C@H](O)[C@@H]4O)CO)[C@@H]3O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O)CO GlyTouCan:G96417PJ|GlyGen:G96417PJ chebi_ontology owl:Class CHEBI:111111 biolink:NamedThing N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide chebi589dcat7 0 C23H39N3O6S InChI=1S/C23H39N3O6S/c1-16-14-26(17(2)15-27)23(28)20-12-19(25-33(5,29)30)9-10-21(20)32-18(3)8-6-7-11-31-22(16)13-24-4/h9-10,12,16-18,22,24-25,27H,6-8,11,13-15H2,1-5H3/t16-,17+,18+,22+/m0/s1 GOTBAIXNEHVFNA-KCXPTXFHSA-N 485.639 485.25596 C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CNC LINCS:LSM-22554 chebi_ontology owl:Class CHEBI:169579 biolink:NamedThing Quercetin 3-(6''-malonylneohesperidoside) chebi589dcat7 3-[[(3S,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid 0 C30H32O19 InChI=1S/C30H32O19/c1-9-20(38)23(41)25(43)29(45-9)49-28-24(42)21(39)16(8-44-18(37)7-17(35)36)47-30(28)48-27-22(40)19-14(34)5-11(31)6-15(19)46-26(27)10-2-3-12(32)13(33)4-10/h2-6,9,16,20-21,23-25,28-34,38-39,41-43H,7-8H2,1H3,(H,35,36)/t9?,16?,20-,21+,23-,24-,25?,28?,29-,30-/m0/s1 NTHFGJOIFSTXSI-AUAANTDBSA-N 696.567 696.15378 O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)CC(O)=O)[C@@H]5OC([C@H](O)[C@H](O)C5O)C Chemspider:24843605|LIPID_MAPS_instance:LMPK12110570 chebi_ontology owl:Class CHEBI:29502 biolink:NamedThing 6beta,7beta-Dihydroxykaurenoic acid chebi589dcat7 6beta,7beta-Dihydroxykaurenoic acid|ent-6alpha,7alpha-Dihydroxykaur-16-en-19-oic acid 0 C20H30O4 InChI=1S/C20H30O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(21)16(20)22/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)/t12-,13+,14+,15+,16+,18+,19-,20+/m1/s1 MXCZWKLLVGCJTB-MFOCMZDKSA-N 334.451 334.21441 C[C@@]12CCC[C@](C)([C@H]1[C@H](O)[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C(O)=O KEGG:C11876|CAS:26109-32-0 chebi_ontology owl:Class CHEBI:53666 biolink:NamedThing kaurane diterpenoid A diterpenoid compound having a kaurane skeleton. chebi589dcat7 kaurane diterpenoids chebi_ontology owl:Class CHEBI:100453 biolink:NamedThing LSM-11828 chebi589dcat7 0 C27H33F3N2O4 InChI=1S/C27H33F3N2O4/c1-18-14-32(19(2)16-33)26(35)23-11-7-6-10-22(23)21-9-5-4-8-20(21)17-36-24(18)15-31(3)25(34)12-13-27(28,29)30/h4-11,18-19,24,33H,12-17H2,1-3H3/t18-,19-,24+/m1/s1 VGVIGMMHZQAXDN-IECBHUPTSA-N 506.558 506.23924 C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)CCC(F)(F)F)[C@H](C)CO LINCS:LSM-11828 chebi_ontology owl:Class CHEBI:29348 biolink:NamedThing fatty amide A monocarboxylic acid amide derived from a fatty acid. chebi589dcat7 Aliphatic amide|fatty amide|fatty amides 0 CHNOR2 43.025 43.00581 CHEBI:22330|CHEBI:38838|CHEBI:13247|CHEBI:35749|CHEBI:2572|CHEBI:22310 KEGG:C02244|LIPID_MAPS_class:LMFA08 chebi_ontology owl:Class CHEBI:108199 biolink:NamedThing 2-hydroxybenzoic acid [2-[[(1-methyl-2-pyrrolyl)-oxomethyl]amino]-2-oxoethyl] ester chebi589dcat7 0 C15H14N2O5 InChI=1S/C15H14N2O5/c1-17-8-4-6-11(17)14(20)16-13(19)9-22-15(21)10-5-2-3-7-12(10)18/h2-8,18H,9H2,1H3,(H,16,19,20) FYKKUFZSXSJFQW-UHFFFAOYSA-N 302.283 302.09027 CN1C=CC=C1C(=O)NC(=O)COC(=O)C2=CC=CC=C2O LINCS:LSM-19576 chebi_ontology owl:Class CHEBI:64567 biolink:NamedThing lysophosphatidylcholine 22:6 An acyl-sn-glycero-3-phosphocholine in which the acyl group (position not specified) contains 22 carbons with 6 double bonds. chebi589dcat7 LPC 22:6|LysoPC(22:6)|LPC(22:6)|lysophosphatidylcholine(22:6)|docosahexaenoyl-sn-glycero-3-phosphocholine|PC 22:6_0.0 0 C30H50NO7P 567.332520 567.33249 [H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*] PMID:19347970 chebi_ontology owl:Class CHEBI:60479 biolink:NamedThing lysophosphatidylcholine An acylglycerophosphocholine resulting from partial hydrolysis of a phosphatidylcholine, which removes one of the fatty acyl groups. The structure is depicted in the image where R1 = acyl, R2 = H or where R1 = H, R2 = acyl. chebi589dcat7 lysophosphatidylcholines|monoacylglycero-3-phosphocholine 0 C9H19NO7PR 255.206 255.08717 [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-] chebi_ontology owl:Class CHEBI:137086 biolink:NamedThing 13-[(9Z)-hexadecenoyloxy]octadecanoic acid A fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 13-hydroxyoctadecanoic acid. chebi589dcat7 13-(9Z-hexadecenoyloxy)-octadecanoic acid|13-(palmitoleoyloxy)stearic acid|FAHFA(16:1(9Z)/13-O-18:0)|13-{[(9Z)-hexadec-9-enoyl]oxy}octadecanoic acid|13-POHSA 0 C34H64O4 InChI=1S/C34H64O4/c1-3-5-7-8-9-10-11-12-13-17-20-23-27-31-34(37)38-32(28-24-6-4-2)29-25-21-18-15-14-16-19-22-26-30-33(35)36/h10-11,32H,3-9,12-31H2,1-2H3,(H,35,36)/b11-10- FHXCZZFHUCAQAA-KHPPLWFESA-N 536.871 536.48046 C(\CCCCCCCC(=O)OC(CCCCCCCCCCCC(=O)O)CCCCC)=C\CCCCCC LIPID_MAPS_instance:LMFA07011057|PMID:27509211 chebi_ontology owl:Class CHEBI:66731 biolink:NamedThing Periglaucine A chebi589dcat7 (7alpha,8beta,10beta)-8,10-epoxy-7,8-dimethoxy-2,3-[methylenebis(oxy)]-17-methyl-6-oxohasubanan 0 C20H23NO6 InChI=1S/C20H23NO6/c1-21-5-4-18-8-13(22)17(23-2)20(24-3)19(18,21)9-16(27-20)11-6-14-15(7-12(11)18)26-10-25-14/h6-7,16-17H,4-5,8-10H2,1-3H3/t16-,17+,18-,19-,20-/m0/s1 QJDYNQYLCIPODD-WPVAHCMFSA-N 373.39970 373.15254 [H][C@@]12C[C@]34N(C)CC[C@]3(CC(=O)[C@@H](OC)[C@]4(OC)O1)c1cc3OCOc3cc21 PMID:18396905 chebi_ontology owl:Class CHEBI:24921 biolink:NamedThing isoquinoline alkaloid Any alkaloid that has a structure based on an isoquinoline nucleus. They are derived from the amino acids like tyrosine and phenylalanine. chebi589dcat7 isoquinoline alkaloids chebi_ontology owl:Class CHEBI:147951 biolink:NamedThing 2-amino-2-deoxy-beta-D-glucopyranosyl beta-D-galactopyranoside A glycsyl glycoside derivative that is 2-amino-2-deoxy-beta-D-glucopyranose in which the anomeric hydroxy group has been converted into the corresponding beta-D-galactopyranoside. chebi589dcat7 WURCS=2.0/2,2,1/[a2112h-1b_1-5][a2122h-1b_1-5_2*N]/1-2/a1-b1|GlcN(b1-1b)Gal|beta-D-galacto-hexopyranosyl 2-amino-2-deoxy-beta-D-gluco-hexopyranoside|(2S,3R,4S,5R,6R)-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol|2-amino-2-deoxy-beta-D-glucopyranosyl beta-D-galactopyranoside 0 C12H23NO10 InChI=1S/C12H23NO10/c13-5-8(18)6(16)3(1-14)21-11(5)23-12-10(20)9(19)7(17)4(2-15)22-12/h3-12,14-20H,1-2,13H2/t3-,4-,5-,6-,7+,8-,9+,10-,11+,12+/m1/s1 YSVQUZOHQULZQP-KJLFPFIESA-N 341.313 341.13220 O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1N)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO GlyTouCan:G12794LM|GlyGen:G12794LM chebi_ontology owl:Class CHEBI:6701 biolink:NamedThing maytansine An organic heterotetracyclic compound and 19-membered macrocyclic lactam antibiotic originally isolated from the Ethiopian shrub Maytenus serrata but also found in other Maytenus species. It exhibits cytotoxicity against many tumour cell lines. chebi589dcat7 Maytansine|(4beta,5beta,11E,13E)-maytansine|NSC 153858|maitansinum|maitansina|maitansine|NSC-153858 0 C34H46ClN3O10 InChI=1S/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,1-9H3,(H,36,42)/b12-10+,18-11+/t19-,20+,25+,26-,27+,30+,33+,34+/m1/s1 WKPWGQKGSOKKOO-RSFHAFMBSA-N 692.19600 691.28717 CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2 Reaxys:5417399|PMID:1241159|PMID:3834790|Wikipedia:Maytansine|PMID:20937594|PMID:628025|PMID:367597|KEGG:C10606|KEGG:D04864|LIPID_MAPS_instance:LMPK04000017|CAS:35846-53-8|KNApSAcK:C00002351 chebi_ontology owl:Class CHEBI:82760 biolink:NamedThing maytansinoid Any member of the group of 19-membered lactams that is maytansine or structurally related to it. Maytansinoids have been isolated from members of the higher plant families Celastraceae, Rhamnaceae, and Euphorbiaceae, as well as some mosses and certain Actinomycetes, but the term is used to cover both naturally occurring compounds and their semisynthetic derivatives. chebi589dcat7 maytansinoids Patent:US4309428|Patent:US2011158991|PMID:21043240|PMID:10075788|PMID:1727373|Wikipedia:Maytansinoid chebi_ontology owl:Class CHEBI:90697 biolink:NamedThing 11-oxo-ETE(1-) A polyunsaturated oxo fatty acid anion that is the conjugate base of 11-oxo-ETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. chebi589dcat7 (5Z,8Z,12E,14Z)-11-oxoicosa-5,8,12,14-tetraenoate|11-oxo-(5Z,8Z,12E,14Z)-eicosatetraenoate|11-KETE(1-) -1 C20H29O3 InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b9-6-,10-7-,14-11-,16-13+ SFIBXKABWRNYKQ-RLZWZWKOSA-M 317.443 317.21222 C(CCC/C=C\C/C=C\CC(/C=C/C=C\CCCCC)=O)(=O)[O-] PMID:21916491 chebi_ontology owl:Class CHEBI:66549 biolink:NamedThing lanigerol A diterpenoid of icetexane type isolated from roots of Salvia lanigera and has been shown to exhibit antibacterial activity. chebi589dcat7 (4aS,11aS)-1,1-dimethyl-8-(propan-2-yl)-1,2,3,4,5,10,11,11a-octahydro-4aH-dibenzo[a,d][7]annulene-4a,7-diol|10,12-dihydroxy-9(10->20)-abeo 8,11,13-abietatriene 0 C20H30O2 InChI=1S/C20H30O2/c1-13(2)16-10-14-6-7-18-19(3,4)8-5-9-20(18,22)12-15(14)11-17(16)21/h10-11,13,18,21-22H,5-9,12H2,1-4H3/t18-,20-/m0/s1 UZNOTFOFROXACM-ICSRJNTNSA-N 302.45100 302.22458 [H][C@@]12CCc3cc(C(C)C)c(O)cc3C[C@@]1(O)CCCC2(C)C Reaxys:6062537|PMID:8824952 chebi_ontology owl:Class CHEBI:132264 biolink:NamedThing 5,10-dihydrophenazine-1,6-dicarboxylic acid A member of the class of phenazines that is 5,10-dihydrophenazine substituted at positions 1 and 6 by carboxy groups. chebi589dcat7 5,10-dihydrophenazine-1,6-dicarboxylic acid 0 C14H10N2O4 InChI=1S/C14H10N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6,15-16H,(H,17,18)(H,19,20) NIZJSPFBUVJPIU-UHFFFAOYSA-N 270.241 270.06406 C1=CC=C(C2=C1NC=3C(=CC=CC3N2)C(=O)O)C(=O)O MetaCyc:CPD-12988 chebi_ontology owl:Class CHEBI:36164 biolink:NamedThing amino dicarboxylic acid chebi589dcat7 amino dicarboxylic acids chebi_ontology owl:Class CHEBI:129125 biolink:NamedThing (8R,9S,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(2-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide chebi589dcat7 0 C27H33FN4O2 InChI=1S/C27H33FN4O2/c1-30(2)15-7-8-20-11-13-21(14-12-20)26-24-18-31(16-5-6-17-32(24)25(26)19-33)27(34)29-23-10-4-3-9-22(23)28/h3-4,9-14,24-26,33H,5-6,15-19H2,1-2H3,(H,29,34)/t24-,25+,26-/m0/s1 UHSGINZYOHEQBA-NXCFDTQHSA-N 464.576 464.25875 CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=CC=C4F LINCS:LSM-40676 chebi_ontology owl:Class CHEBI:176333 biolink:NamedThing Dihydroisomorphine-3-glucuronide chebi589dcat7 3,4,5-trihydroxy-6-[[(7R)-7-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzouro[3,2-e]isoquinolin-9-yl]oxy]oxane-2-carboxylic acid 0 C23H29NO9 InChI=1S/C23H29NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2,5,10-12,15-17,19-20,22,25-28H,3-4,6-8H2,1H3,(H,29,30)/t10?,11?,12-,15?,16?,17?,19?,20?,22?,23?/m1/s1 KCPRJVDBLLJBMF-LGPQXENESA-N 463.483 463.18423 O1C2C34C(C(N(CC3)C)CC5=C4C1=C(OC6OC(C(O)C(O)C6O)C(O)=O)C=C5)CC[C@H]2O HMDB:HMDB0060820 chebi_ontology owl:Class CHEBI:68958 biolink:NamedThing klymollin H An eunicellin diterpenoid isolated from the soft coral Klyxum molle. chebi589dcat7 (1S,2S,3S,4R,4aR,5R,6R,9S,10S,12R,12aS)-9-(formyloxy)-10-hydroxy-6,10-dimethyl-4-(propan-2-yl)dodecahydro-2H-spiro[5,12-epoxybenzo[10]annulene-1,2'-oxirane]-2,3,6-triyl triacetate 0 C27H40O11 InChI=1S/C27H40O11/c1-13(2)19-20-21(27(11-34-27)24(36-15(4)30)22(19)35-14(3)29)17-10-25(6,32)18(33-12-28)8-9-26(7,23(20)37-17)38-16(5)31/h12-13,17-24,32H,8-11H2,1-7H3/t17-,18+,19-,20-,21-,22+,23-,24+,25+,26-,27-/m1/s1 PJSHPOHLUBKHTG-ADWFZQLOSA-N 540.59990 540.25706 CC(C)[C@@H]1[C@H]2[C@H]3O[C@H](C[C@](C)(O)[C@H](CC[C@@]3(C)OC(C)=O)OC=O)[C@H]2[C@]2(CO2)[C@@H](OC(C)=O)[C@H]1OC(C)=O Reaxys:22123643|PMID:22004052 chebi_ontology owl:Class CHEBI:32955 biolink:NamedThing epoxide Any cyclic ether in which the oxygen atom forms part of a 3-membered ring. chebi589dcat7 Olefin oxide|an epoxide|epoxides|Alkene oxide|Epoxide 0 C2OR4 40.02080 39.99491 [*]C1([*])OC1([*])[*] CHEBI:23930|CHEBI:13828|CHEBI:4812 Wikipedia:Epoxide|KEGG:C00722|PMID:10891060 chebi_ontology owl:Class CHEBI:112717 biolink:NamedThing 5,7-dimethyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine chebi589dcat7 0 C15H15N3 InChI=1S/C15H15N3/c1-10-4-6-13(7-5-10)14-9-15-16-11(2)8-12(3)18(15)17-14/h4-9H,1-3H3 UVVMCIKINUABHH-UHFFFAOYSA-N 237.300 237.12660 CC1=CC=C(C=C1)C2=NN3C(=CC(=NC3=C2)C)C LINCS:LSM-24127 chebi_ontology owl:Class CHEBI:26410 biolink:NamedThing pyrazoles chebi589dcat7 chebi_ontology owl:Class CHEBI:61878 biolink:NamedThing acridone derivatives Any cyclic ketone that is derived from acridone. chebi589dcat7 acridin-9(10H)-one derivatives|acridanone derivatives|9-acridone derivatives|9,10-dihydro-9-oxoacridine derivatives|acridone derivative chebi_ontology owl:Class CHEBI:3992 biolink:NamedThing cyclic ketone chebi589dcat7 cyclic ketones|Cyclic ketone KEGG:C02019 chebi_ontology owl:Class CHEBI:86398 biolink:NamedThing 2-[(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl]-sn-glycerol A monoacylglycerol 20:5 in which the acyl group specified at position 2 is (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl. chebi589dcat7 MG(0:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)|2-eicosapentaenoyl-glycerol|1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate 0 C23H36O4 InChI=1S/C23H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h3-4,6-7,9-10,12-13,15-16,22,24-25H,2,5,8,11,14,17-21H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15- IXSYVBCFIGEECR-JLNKQSITSA-N 376.52950 376.26136 CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(CO)CO LIPID_MAPS_instance:LMGL01010026|HMDB:HMDB0011550 chebi_ontology owl:Class CHEBI:134145 biolink:NamedThing 2-acylglycerol 20:5 A 2-monoglyceride in which the acyl group contains 20 carbons and 5 double bonds. chebi589dcat7 2-AG 20:5|2-monoglyceride 20:5 0 C23H36O4 376.530 376.26136 C(O)C(OC(*)=O)CO chebi_ontology owl:Class CHEBI:145309 biolink:NamedThing TG(16:0/14:0/16:1) chebi589dcat7 TAG(16:0/14:0/16:1)|TAG 16:0/14:0/16:1|TG 16:0/14:0/16:1 0 C49H92O6 777.253 776.68939 C(C(OC(*)=O)COC(=O)*)OC(=O)* chebi_ontology owl:Class CHEBI:145308 biolink:NamedThing TG(14:0_16:0_16:1) chebi589dcat7 TAG(14:0_16:0_16:1)|TG 14:0_16:0_16:1|TAG 14:0_16:0_16:1 0 C49H92O6 173.101 173.00861 C(C(OC(*)=O)COC(=O)*)OC(=O)* chebi_ontology owl:Class CHEBI:17429 biolink:NamedThing 3-ketosucrose A glycosyl glycoside which is an intermediate in the breakdown of sucrose. The structure is that of sucrose in which the glucosyl 3-hydroxy group has been reduced to a keto group. chebi589dcat7 3-dehydro-alpha-D-glucosyl-beta-D-fructofuranoside|3-dehydro-alpha-D-glucosyl beta-D-fructofuranoside|3-Ketosucrose|beta-D-fructofuranosyl alpha-D-ribo-hexopyranosid-3-ulose|3'-ketosucrose|3-Oxosucrose|3-Dehydro-alpha-D-glucosyl-beta-D-fructofuranoside 0 C12H20O11 InChI=1S/C12H20O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-7,9-11,13-17,19-20H,1-3H2/t4-,5-,6-,7-,9-,10+,11-,12+/m1/s1 CUKZGOBWGGOLIQ-QRDRGOPVSA-N 340.28060 340.10056 OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)C(=O)[C@H]2O)[C@@H](O)[C@@H]1O CHEBI:64680|CHEBI:1569|CHEBI:20099|CHEBI:1484|CHEBI:19994|CHEBI:11775 PMID:13960188|PMID:8180983|CAS:1883-12-1|PMID:9210346|KEGG:G10585|PMID:7546608|PMID:6038493|KEGG:C05731|MetaCyc:CPD-384 chebi_ontology owl:Class CHEBI:24407 biolink:NamedThing glycosyl glycoside Any disaccharide in which the two monosaccharide components are connected by a glycosidic linkage between their anomeric centres. chebi589dcat7 glycosyl glycoside|glycosyl glycosides chebi_ontology owl:Class CHEBI:97658 biolink:NamedThing LSM-9037 chebi589dcat7 0 C29H33N3O4 InChI=1S/C29H33N3O4/c33-17-22-24-16-31-23(15-14-21(29(31)36)18-8-4-5-9-18)26(25(22)27(34)30-20-12-6-7-13-20)32(24)28(35)19-10-2-1-3-11-19/h1-3,8,10-11,14-15,20,22,24-26,33H,4-7,9,12-13,16-17H2,(H,30,34)/t22-,24-,25+,26+/m0/s1 MOGZBFKOCSCLHD-ADXHGGABSA-N 487.591 487.24711 C1CCC(C1)NC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CCCC5)[C@H]2N3C(=O)C6=CC=CC=C6)CO LINCS:LSM-9037 chebi_ontology owl:Class CHEBI:118197 biolink:NamedThing N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-2-methoxybenzenesulfonamide chebi589dcat7 0 C20H31N3O6S InChI=1S/C20H31N3O6S/c1-22-9-11-23(12-10-22)20(25)13-15-7-8-16(18(14-24)29-15)21-30(26,27)19-6-4-3-5-17(19)28-2/h3-6,15-16,18,21,24H,7-14H2,1-2H3/t15-,16-,18-/m1/s1 BMWSYQFQMBOYKL-JFIYKMOQSA-N 441.544 441.19336 CN1CCN(CC1)C(=O)C[C@H]2CC[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3OC LINCS:LSM-29646 chebi_ontology owl:Class CHEBI:80558 biolink:NamedThing Dechloroethylcyclophosphamide chebi589dcat7 3-Dechloroethylifosfamide 0 C5H12ClN2O2P InChI=1S/C5H12ClN2O2P/c6-2-4-8-11(9)7-3-1-5-10-11/h1-5H2,(H2,7,8,9) DZKGMGPLDJOVCX-UHFFFAOYSA-N 198.58800 198.03249 ClCCNP1(=O)NCCCO1 HMDB:HMDB0060881|CAS:36761-83-8|KEGG:C16550|HMDB:HMDB0013858 chebi_ontology owl:Class CHEBI:35467 biolink:NamedThing phosphorodiamide chebi589dcat7 chebi_ontology owl:Class CHEBI:110286 biolink:NamedThing 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide chebi589dcat7 0 C23H28N2O7S InChI=1S/C23H28N2O7S/c1-25(2)22(27)12-16-11-19-18-9-14(7-8-20(18)32-23(19)21(13-26)31-16)24-33(28,29)17-6-4-5-15(10-17)30-3/h4-10,16,19,21,23-24,26H,11-13H2,1-3H3/t16-,19+,21-,23-/m0/s1 OLENBHWSUKSNPF-RZNKLVQRSA-N 476.545 476.16172 CN(C)C(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)OC LINCS:LSM-21735 chebi_ontology owl:Class CHEBI:84394 biolink:NamedThing 1-palmitoyl-2-palmitoleoyl-sn-glycerol A 1,2-diacyl-sn-glycerol that has palmitoyl and palmitoleoyl as 1- and 2-acyl groups respectively. chebi589dcat7 DG(16:0/16:1/0:0)|(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (9Z)-hexadec-9-enoate|DG(16:0/16:1(9Z)/0:0)[iso2]|1-hexadecanoyl-2-(9Z-hexadecenoyl)-sn-glycerol 0 C35H66O5 InChI=1S/C35H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,33,36H,3-13,15,17-32H2,1-2H3/b16-14-/t33-/m0/s1 ADLOEVQMJKYKSR-YAIMUBSCSA-N 566.89550 566.49103 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCC LIPID_MAPS_instance:LMGL02010010 chebi_ontology owl:Class CHEBI:17815 biolink:NamedThing 1,2-diacyl-sn-glycerol chebi589dcat7 D-1,2-Diacylglycerol|1,2-Diacyl-sn-glycerol|a 1,2-diacyl-sn-glycerol|1,2-diacyl-sn-glycerols|1,2-Diacylglycerol|L-1,2-Diacylglycerol 0 C5H6O5R2 146.09810 146.02152 OC[C@@H](COC([*])=O)OC([*])=O CHEBI:13582|CHEBI:11150|CHEBI:495 KEGG:C00641|LIPID_MAPS_instance:LMGL02010000 chebi_ontology owl:Class CHEBI:68590 biolink:NamedThing fidaxomicin An 18-membered macrolide that is a fermentation product obtained from the Actinomycete Dactylosporangium aurantiacum. A narrow spectrum antibiotic used for treatment of Clostridium difficile-related infections. chebi589dcat7 OPT 80|Tiacumicin B|PAR 101|Lipiarmycin|PAR-101|OPT-80|Dificid|Lipiarmicin 0 C52H74Cl2O18 InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28-,29-,30+,33+,34?,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1 ZVGNESXIJDCBKN-KFGPIHIUSA-N 1058.03900 1056.42522 CC[C@H]1\C=C(C)\[C@@H](O)C\C=C\C=C(CO[C@@H]2O[C@H](C)[C@@H](OC(=O)c3c(O)c(Cl)c(O)c(Cl)c3CC)[C@H](O)[C@@H]2OC)\C(=O)OC(C\C=C(C)\C=C(C)\[C@@H]1O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O)[C@@H](C)O Patent:WO2006085838|PMID:22321770|Wikipedia:Fidaxomicin|PMID:22260856|PMID:22752861|PMID:22284993|PMID:22752862|PMID:20509714|Reaxys:12687773|PMID:22865382|PMID:22752871|PMID:22752865|CAS:873857-62-6|PMID:22708825|PMID:22384450|PMID:22752859|PMID:22290948|KEGG:D09394|PMID:22610025|Patent:US2008269145|PMID:22508299|PMID:22752860|PMID:22752863|PMID:22523271|PMID:22156854|PMID:22752858|PMID:22702523|PMID:22318930 chebi_ontology owl:Class CHEBI:141960 biolink:NamedThing Tubotaiwine chebi589dcat7 0 C20H24N2O2 InChI=1S/C20H24N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h4-7,12-13,18,21H,3,8-11H2,1-2H3/t12-,13?,18+,20+/m0/s1 RLAKWLFUMAABBE-BMWAJPDPSA-N 324.418 324.18378 CC[C@]1(C2CCN3CC[C@]4(C5=CC=CC=C5NC4=C2C(=O)OC)[C@@]13[H])[H] chebi_ontology owl:Class CHEBI:90448 biolink:NamedThing alpha-NeupAc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-NeupAc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc A branched amino oligosaccharide that is a pentadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear hexasaccharide units. chebi589dcat7 Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-6(Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta|alpha-NeuAc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-NeuAc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc|5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose|Neu5Aca2-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-2Mana1-6(Neu5Aca2-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb|N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine|Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3(Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta 0 C112H184N8O82 InChI=1S/C112H184N8O82/c1-26(135)113-51-34(143)9-111(109(170)171,199-87(51)59(147)36(145)11-121)201-92-65(153)42(17-127)178-105(79(92)167)192-85-46(21-131)183-98(55(70(85)158)117-30(5)139)194-89-63(151)40(15-125)176-102(76(89)164)189-82-48(23-133)185-100(57(72(82)160)119-32(7)141)197-94-74(162)61(149)38(13-123)180-107(94)174-25-50-67(155)91(78(166)104(187-50)191-84-45(20-130)182-97(54(69(84)157)116-29(4)138)188-81-44(19-129)175-96(169)53(68(81)156)115-28(3)137)196-108-95(75(163)62(150)39(14-124)181-108)198-101-58(120-33(8)142)73(161)83(49(24-134)186-101)190-103-77(165)90(64(152)41(16-126)177-103)195-99-56(118-31(6)140)71(159)86(47(22-132)184-99)193-106-80(168)93(66(154)43(18-128)179-106)202-112(110(172)173)10-35(144)52(114-27(2)136)88(200-112)60(148)37(146)12-122/h34-108,121-134,143-169H,9-25H2,1-8H3,(H,113,135)(H,114,136)(H,115,137)(H,116,138)(H,117,139)(H,118,140)(H,119,141)(H,120,142)(H,170,171)(H,172,173)/t34-,35-,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-,64-,65-,66-,67+,68+,69+,70+,71+,72+,73+,74-,75-,76+,77+,78-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89-,90-,91-,92-,93-,94-,95-,96+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108+,111-,112-/m0/s1 RAGBQPQHZGMGLN-ZHPITICVSA-N 2954.668 2953.04740 [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O[C@]%13(O[C@]([C@@H]([C@H](C%13)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]%14[C@@H]([C@H]([C@@H](O[C@@H]%14CO)O[C@H]%15[C@@H]([C@H]([C@@H](O[C@@H]%15CO)O)NC(C)=O)O)NC(C)=O)O PMID:25568069 chebi_ontology owl:Class CHEBI:22483 biolink:NamedThing amino oligosaccharide chebi589dcat7 amino oligosaccharides chebi_ontology owl:Class CHEBI:67290 biolink:NamedThing azadiradionolide A tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by a oxo groups at positions 3 and 16, an acetoxy group at position 7 and a 2-oxo-2,5-dihydrofuran-3-yl group at position 17. It has been isolated from Azadirachta indica. chebi589dcat7 (5alpha,7alpha,17alpha)-4,4,8-trimethyl-3,16-dioxo-17-(2-oxo-2,5-dihydrofuran-3-yl)androsta-1,14-dien-7-yl acetate|24,25,26,27-tetranorapoeupha-7alpha-acetoxy-21,23-epoxy-1,14,20(22)-trien-3,16,21-trione 0 C28H34O6 InChI=1S/C28H34O6/c1-15(29)34-22-14-19-25(2,3)21(31)8-11-26(19,4)18-7-10-27(5)20(28(18,22)6)13-17(30)23(27)16-9-12-33-24(16)32/h8-9,11,13,18-19,22-23H,7,10,12,14H2,1-6H3/t18-,19+,22-,23-,26-,27+,28-/m1/s1 ANQXYDNAHFDKKH-AFEVRESMSA-N 466.56600 466.23554 CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](C(=O)C=C3[C@]12C)C1=CCOC1=O PMID:10425127|PMID:21381696|Reaxys:8368313 chebi_ontology owl:Class CHEBI:47622 biolink:NamedThing acetate ester Any carboxylic ester where the carboxylic acid component is acetic acid. chebi589dcat7 acetyl esters|acetates|Acetyl ester|Acetic ester|acetate|acetate esters|an acetyl ester 0 C2H3O2R 59.04400 59.01330 CC(=O)O[*] CHEBI:2406|CHEBI:22189|CHEBI:13799|CHEBI:13244 KEGG:C01883|Wikipedia:Acetate#Esters chebi_ontology owl:Class CHEBI:176043 biolink:NamedThing Germanicol cinnamate chebi589dcat7 (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) (E)-3-phenylprop-2-enoate 0 C39H56O2 InChI=1S/C39H56O2/c1-34(2)22-23-36(5)24-25-38(7)28(29(36)26-34)15-16-31-37(6)20-19-32(35(3,4)30(37)18-21-39(31,38)8)41-33(40)17-14-27-12-10-9-11-13-27/h9-14,17,26,28,30-32H,15-16,18-25H2,1-8H3/b17-14+ WWIUVLNRTOHDES-SAPNQHFASA-N 556.875 556.42803 O(C1C(C2C(C3C(C4(C(CC3)C=5C(CC4)(CCC(C5)(C)C)C)C)(CC2)C)(CC1)C)(C)C)C(=O)/C=C/C6=CC=CC=C6 Chemspider:35013732|HMDB:HMDB0034514 chebi_ontology owl:Class CHEBI:84442 biolink:NamedThing 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoic acid A monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted with a methoxy group at C-3 and a polyprenyl chain of unspecified length at C-5. chebi589dcat7 0 (C5H8)nC8H8O4 chebi_ontology owl:Class CHEBI:25238 biolink:NamedThing methoxybenzoic acid Any benzoic acid carrying one or more methoxy substituents. chebi589dcat7 methoxybenzoic acids chebi_ontology owl:Class CHEBI:17861 biolink:NamedThing 4-chlorobenzoate A chlorobenzoate that is the conjugate base of 4-chlorobenzoic acid. chebi589dcat7 4-chlorobenzoate|p-chlorobenzoate|pCl-benzoate anion -1 C7H4ClO2 InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1 XRHGYUZYPHTUJZ-UHFFFAOYSA-M 155.55816 154.99053 [O-]C(=O)c1ccc(Cl)cc1 CHEBI:20333|CHEBI:11973 Beilstein:3904780|KEGG:C02370|Reaxys:3904780|Gmelin:326210|UM-BBD_compID:c0103 chebi_ontology owl:Class CHEBI:23133 biolink:NamedThing chlorobenzoate Any member of the class of benzoates in which the benzene ring is substituted by at least one chloro group. chebi589dcat7 chlorobenzoates chebi_ontology owl:Class CHEBI:61788 biolink:NamedThing 2,3,4-tri-O-methyl-alpha-L-fucosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-2-O-methyl-alpha-L-rhamnose A linear trisaccharide derivative consisting of 2-O-methyl-alpha-L-rhamnose having a 2,3,4-tri-O-methyl-alpha-L-fucosyl-(1->3)-alpha-L-rhamnosyl moiety attached at the 3-position. chebi589dcat7 (LFuc2Me3Me4Me)1 (LRha)1 (LRha2Me)1|2,3,4-tri-O-methyl-alpha-L-Fuc-(1->3)-alpha-L-Rha-(1->3)-2-O-methyl-alpha-L-Rha|2,3,4-tri-O-methyl-alpha-L-Fucp-(1->3)-alpha-L-Rhap-(1->3)-2-O-methyl-alpha-L-Rhap|6-deoxy-2,3,4-tri-O-methyl-alpha-L-galactopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-2-O-methyl-alpha-L-mannopyranose|2,3,4-tri-O-methyl-alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-O-methyl-alpha-L-rhamnopyranose 0 C22H40O13 InChI=1S/C22H40O13/c1-8-12(24)16(18(29-6)20(26)31-8)35-21-13(25)15(11(23)9(2)32-21)34-22-19(30-7)17(28-5)14(27-4)10(3)33-22/h8-26H,1-7H3/t8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19-,20+,21-,22-/m0/s1 GOOHTJRDQLGOKH-SQHWTPSMSA-N 512.54520 512.24689 CO[C@@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]3OC)[C@@H]2O)[C@@H](OC)[C@@H]1OC KEGG:G01593|PMID:1898609 chebi_ontology owl:Class CHEBI:147456 biolink:NamedThing CID 91858167 chebi589dcat7 NeuAc(a2-6)Gal(b1-4)GlcNAc(b1-2)[NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-4)]Man(a1-3)[NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-2)[NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]b-GlcNAc|WURCS=2.0/6,18,17/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][a1221m-1a_1-5]/1-1-2-3-1-4-5-1-4-5-3-1-4-5-1-4-5-6/a4-b1_a6-r1_b4-c1_c3-d1_c6-k1_d2-e1_d4-h1_e4-f1_f6-g2_h4-i1_i3-j2_k2-l1_k6-o1_l4-m1_m3-n2_o4-p1_p3-q2|5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->6)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)]-alpha-D-manno-hexopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->6)]-alpha-D-manno-hexopyranosyl-(1->6)]-beta-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-[6-deoxy-alpha-L-galacto-hexopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-gluco-hexopyranose 0 C140H228N10O102 InChI=1S/C140H228N10O102/c1-33-75(182)92(199)95(202)125(222-33)219-31-64-108(86(193)69(119(209)223-64)145-38(6)168)237-122-72(148-41(9)171)89(196)104(57(25-160)229-122)239-127-98(205)113(243-132-118(245-124-74(150-43(11)173)90(197)103(56(24-159)231-124)238-126-96(203)93(200)80(187)63(234-126)32-221-137(133(210)211)12-44(174)65(141-34(2)164)109(246-137)76(183)48(178)16-151)97(204)107(60(28-163)232-132)236-121-71(147-40(8)170)88(195)105(58(26-161)228-121)241-129-100(207)115(83(190)53(21-156)225-129)251-139(135(214)215)14-46(176)67(143-36(4)166)111(248-139)78(185)50(180)18-153)85(192)62(233-127)30-220-131-117(244-123-73(149-42(10)172)91(198)106(59(27-162)230-123)242-130-101(208)116(84(191)54(22-157)226-130)252-140(136(216)217)15-47(177)68(144-37(5)167)112(249-140)79(186)51(181)19-154)94(201)81(188)61(235-131)29-218-120-70(146-39(7)169)87(194)102(55(23-158)227-120)240-128-99(206)114(82(189)52(20-155)224-128)250-138(134(212)213)13-45(175)66(142-35(3)165)110(247-138)77(184)49(179)17-152/h33,44-132,151-163,174-209H,12-32H2,1-11H3,(H,141,164)(H,142,165)(H,143,166)(H,144,167)(H,145,168)(H,146,169)(H,147,170)(H,148,171)(H,149,172)(H,150,173)(H,210,211)(H,212,213)(H,214,215)(H,216,217)/t33-,44-,45-,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80-,81+,82-,83-,84-,85+,86+,87+,88+,89+,90+,91+,92+,93-,94-,95-,96+,97-,98-,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113-,114-,115-,116-,117-,118-,119+,120+,121-,122-,123-,124-,125+,126-,127-,128-,129-,130-,131-,132+,137+,138-,139-,140-/m0/s1 MMEHFXQGDWJEDG-YHXDWAKOSA-N 3683.332 3681.29614 O([C@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@]4(O[C@H]([C@H](NC(=O)C)[C@@H](O)C4)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]3O)CO)[C@H](O)[C@H]2NC(=O)C)CO)[C@H](O)[C@@H]1O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O)[C@H]6O)CO[C@]7(O[C@H]([C@H](NC(=O)C)[C@@H](O)C7)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H]5NC(=O)C)CO)CO)[C@H]8[C@H](O)[C@H](O[C@@H](O[C@H]9[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]9CO)O[C@H]%10[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]%10CO[C@@H]%11O[C@H]([C@@H](O)[C@@H](O)[C@@H]%11O)C)O)[C@H]8O)CO[C@H]%12O[C@@H]([C@@H](O)[C@H](O)[C@@H]%12O[C@@H]%13O[C@@H]([C@@H](O[C@@H]%14O[C@@H]([C@H](O)[C@H](O[C@]%15(O[C@H]([C@H](NC(=O)C)[C@@H](O)C%15)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]%14O)CO)[C@H](O)[C@H]%13NC(=O)C)CO)CO[C@@H]%16O[C@@H]([C@@H](O[C@@H]%17O[C@@H]([C@H](O)[C@H](O[C@]%18(O[C@H]([C@H](NC(=O)C)[C@@H](O)C%18)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]%17O)CO)[C@H](O)[C@H]%16NC(=O)C)CO GlyTouCan:G16774YZ|GlyGen:G16774YZ chebi_ontology owl:Class CHEBI:106590 biolink:NamedThing 1-cyclohexyl-3-[(4R,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea chebi589dcat7 0 C28H44N4O4 InChI=1S/C28H44N4O4/c1-19-15-32(16-21-10-11-21)20(2)18-36-25-13-12-23(30-28(34)29-22-8-6-5-7-9-22)14-24(25)27(33)31(3)17-26(19)35-4/h12-14,19-22,26H,5-11,15-18H2,1-4H3,(H2,29,30,34)/t19-,20-,26+/m1/s1 LAJHXMOWUUWHRC-KYTVRQNUSA-N 500.674 500.33626 C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4 LINCS:LSM-17948 chebi_ontology owl:Class CHEBI:62191 biolink:NamedThing beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp A linear hexasaccharide consisting of D-mannosyl residues connected sequentially by beta-(1->2)-, beta-(1->2)-, alpha-(1->3)-, alpha-(1->2)- and alpha-(1->2)-linkages. chebi589dcat7 beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannose|beta-D-Man-(1->2)-beta-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man|beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranose 0 C36H62O31 InChI=1S/C36H62O31/c37-1-7-14(44)20(50)27(31(56)57-7)64-35-28(21(51)15(45)10(4-40)61-35)66-33-25(55)26(18(48)12(6-42)59-33)63-34-30(23(53)17(47)9(3-39)60-34)67-36-29(22(52)16(46)11(5-41)62-36)65-32-24(54)19(49)13(43)8(2-38)58-32/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36+/m1/s1 ZCGPVVYLORSUFA-GABJOYHZSA-N 990.85890 990.32751 OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O chebi_ontology owl:Class CHEBI:35368 biolink:NamedThing hexasaccharide An oligosaccharide comprising six monomeric monosaccharide units. chebi589dcat7 hexasaccharides chebi_ontology owl:Class CHEBI:131597 biolink:NamedThing fluensulfone A member of the class of 1,3-thiazoles carrying 3,4,4-trifluorobut-3-ene-1-sulfonyl and chloro substituents at positions 2 and 5 respectively. A nematicide that is effective against a number of plant parasitic nematodes in a range of agricultural and horticultural crops. chebi589dcat7 5-chloro-1,3-thiazol-2-yl 3,4,4-trifluorobut-3-en-1-yl sulfone|5-chloro-2-(3,4,4-trifluorobut-3-en-1-ylsulfonyl)-1,3-thiazole|5-chloro-2-(3,4,4-trifluorobut-3-ene-1-sulfonyl)-1,3-thiazole 0 C7H5ClF3NO2S2 InChI=1S/C7H5ClF3NO2S2/c8-5-3-12-7(15-5)16(13,14)2-1-4(9)6(10)11/h3H,1-2H2 XSNMWAPKHUGZGQ-UHFFFAOYSA-N 291.701 290.94023 S(CCC(F)=C(F)F)(C1=NC=C(S1)Cl)(=O)=O AGR:IND601141620|PPDB:2895|PMID:23456999|PMID:26941459|CAS:318290-98-1|Pesticides:fluensulfone|PMID:24581383|PMID:22491425|PMID:24452922|Reaxys:11323358|PMID:21842527 chebi_ontology owl:Class CHEBI:122082 biolink:NamedThing 3-(2-oxo-2-thiophen-2-ylethyl)-1H-quinoxalin-2-one chebi589dcat7 0 C14H10N2O2S InChI=1S/C14H10N2O2S/c17-12(13-6-3-7-19-13)8-11-14(18)16-10-5-2-1-4-9(10)15-11/h1-7H,8H2,(H,16,18) QTHQCKXCYPEECX-UHFFFAOYSA-N 270.308 270.04630 C1=CC=C2C(=C1)NC(=O)C(=N2)CC(=O)C3=CC=CS3 LINCS:LSM-33525 chebi_ontology owl:Class CHEBI:87685 biolink:NamedThing ethyl 3-hydroxybutyrate The fatty acid ethyl ester of 3-hydroxybutyric acid. chebi589dcat7 ethyl beta-hydroxybutyrate|ethyl 3-hydroxybutanoate 0 C6H12O3 InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3 OMSUIQOIVADKIM-UHFFFAOYSA-N 132.158 132.07864 C(C(=O)OCC)C(C)O HMDB:HMDB0040409|PMID:26098542|CAS:5405-41-4|PMID:24830411|Reaxys:1446190 chebi_ontology owl:Class CHEBI:78206 biolink:NamedThing fatty acid ethyl ester A fatty acid ester that is the carboxylic ester obtained by the formal condensation of a fatty acid with ethanol. chebi589dcat7 a fatty acid ethyl ester 0 C3H5O2R 73.071 73.02895 CCOC([*])=O chebi_ontology owl:Class CHEBI:142328 biolink:NamedThing alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d18:1(4E))(2-) chebi589dcat7 alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine(2-)|ganglioside GD1a (NeuGc/NeuAc) (d18:1(4E))|alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4E-enine(2-)|alpha-NeuNGc-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alphaNeuNAc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1(4E))(2-)|GD1a (NeuGc/NeuAc)(d18:1(4E))(2-) -2 C67H111N4O40R 1612.604 1611.67746 [C@@]1(O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O[C@@H]5O[C@@H]([C@@H]([C@@H]([C@H]5O)O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(CO)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O)CO)NC(C)=O)(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O chebi_ontology owl:Class CHEBI:116302 biolink:NamedThing 1-butyl-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline chebi589dcat7 0 C17H18N4O2S2 InChI=1S/C17H18N4O2S2/c1-2-3-10-20-12-21(25(22,23)15-9-6-11-24-15)17-16(20)18-13-7-4-5-8-14(13)19-17/h4-9,11H,2-3,10,12H2,1H3 ZOIGMXSNUBDIDR-UHFFFAOYSA-N 374.483 374.08712 CCCCN1CN(C2=NC3=CC=CC=C3N=C21)S(=O)(=O)C4=CC=CS4 LINCS:LSM-27757 chebi_ontology owl:Class CHEBI:166453 biolink:NamedThing 5-S-Cysteinyldopamine chebi589dcat7 (2R)-2-amino-3-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulanylpropanoic acid 0 C11H16N2O4S InChI=1S/C11H16N2O4S/c12-2-1-6-3-8(14)10(15)9(4-6)18-5-7(13)11(16)17/h3-4,7,14-15H,1-2,5,12-13H2,(H,16,17)/t7-/m0/s1 BZYHBWCVRKSWDB-ZETCQYMHSA-N 272.320 272.08308 S(C1=CC(CCN)=CC(O)=C1O)C[C@H](N)C(O)=O CAS:99558-89-1|Chemspider:108889|PDBeChem:DYS chebi_ontology owl:Class CHEBI:64987 biolink:NamedThing S-conjugate A bioconjugate containing molecules covalently bonded by a sulphur linkage chebi589dcat7 S-conjugates chebi_ontology owl:Class CHEBI:66538 biolink:NamedThing swertipunicoside A C-glycosyl compound that is the 2'-C-beta-D-glucopyranosyl derivative of 1,5,8-trihydroxy-3-methoxy-7-(1',3',6',7'-tetrahydroxy-9'-oxo-4'-xanthyl)xanthone; isolated from Swertia punicea. chebi589dcat7 1,5,8-trihydroxy-3-methoxy-7-(1',3',6',7'-tetrahydroxy-9'-oxo-4'-xanthyl)xanthone-2'-C-beta-D-glucopyranoside|(1S)-1,5-anhydro-1-(1,1',3',4,6',7',8-heptahydroxy-6-methoxy-9,9'-dioxo-9H,9'H-2,4'-bixanthen-2'-yl)-D-glucitol 0 C33H26O17 InChI=1S/C33H26O17/c1-47-8-2-13(37)19-16(3-8)49-31-14(38)5-10(24(40)20(31)27(19)43)18-26(42)22(33-30(46)29(45)25(41)17(7-34)50-33)28(44)21-23(39)9-4-11(35)12(36)6-15(9)48-32(18)21/h2-6,17,25,29-30,33-38,40-42,44-46H,7H2,1H3/t17-,25-,29+,30-,33+/m1/s1 GNMLPEJAIRBAAO-FLJAPRSHSA-N 694.54930 694.11700 COc1cc(O)c2c(c1)oc1c(O)cc(c(O)c1c2=O)-c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2c1oc1cc(O)c(O)cc1c2=O Reaxys:5372848|CAS:137570-21-9|CBA:605836 chebi_ontology owl:Class CHEBI:116503 biolink:NamedThing 3-phenyl-5-[[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]thio]methyl]-1,2,4-oxadiazole chebi589dcat7 0 C22H17N5OS2 InChI=1S/C22H17N5OS2/c1-3-8-16(9-4-1)21-23-20(28-26-21)15-30-22-25-24-19(14-18-12-7-13-29-18)27(22)17-10-5-2-6-11-17/h1-13H,14-15H2 RJHCGCBEVHOGBY-UHFFFAOYSA-N 431.536 431.08745 C1=CC=C(C=C1)C2=NOC(=N2)CSC3=NN=C(N3C4=CC=CC=C4)CC5=CC=CS5 LINCS:LSM-27958 chebi_ontology owl:Class CHEBI:163845 biolink:NamedThing Thr-Gln-Val chebi589dcat7 (2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid 0 C14H26N4O6 InChI=1S/C14H26N4O6/c1-6(2)11(14(23)24)18-12(21)8(4-5-9(15)20)17-13(22)10(16)7(3)19/h6-8,10-11,19H,4-5,16H2,1-3H3,(H2,15,20)(H,17,22)(H,18,21)(H,23,24)/t7-,8+,10+,11+/m1/s1 DKDHTRVDOUZZTP-IFFSRLJSSA-N 346.384 346.18523 O=C(N[C@@H](C(C)C)C(O)=O)[C@@H](NC(=O)[C@@H](N)[C@H](O)C)CCC(=O)N chebi_ontology owl:Class CHEBI:68956 biolink:NamedThing klymollin F An eunicellin diterpenoid isolated from the soft coral Klyxum molle. chebi589dcat7 rel-(1S,2S,3S,4R,4aR,5R,6R,9S,10S,12R,12aS)-2,3,6-tris(acetyloxy)-10-hydroxy-6,10-dimethyl-4-(propan-2-yl)dodecahydro-2H-spiro[5,12-epoxybenzo[10]annulene-1,2'-oxiran]-9-yl tetradecanoate 0 C40H66O11 InChI=1S/C40H66O11/c1-9-10-11-12-13-14-15-16-17-18-19-20-31(44)50-30-21-22-39(8,51-28(6)43)36-33-32(25(2)3)35(47-26(4)41)37(48-27(5)42)40(24-46-40)34(33)29(49-36)23-38(30,7)45/h25,29-30,32-37,45H,9-24H2,1-8H3/t29-,30+,32-,33-,34-,35+,36-,37+,38+,39-,40-/m1/s1 QFRHIDBSBWFQMK-LGGODAECSA-N 722.94540 722.46051 CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@](C)(OC(C)=O)[C@@H]2O[C@H](C[C@]1(C)O)[C@@H]1[C@H]2[C@@H](C(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]11CO1 Reaxys:22123647|PMID:22004052 chebi_ontology owl:Class CHEBI:76257 biolink:NamedThing eunicellin diterpenoid Any diterpenoid based on a [8.4.0]tetradecane carbon skeleton. Also known as cladiellins, they are marine metabolites isolated from a variety of corals and octocorals. chebi589dcat7 eunicellin diterpenoids PMID:14871089 chebi_ontology owl:Class CHEBI:103407 biolink:NamedThing N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide chebi589dcat7 0 C33H48N4O6 InChI=1S/C33H48N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24-,25+,30-/m1/s1 JZEVKSWSVNZKOH-ZASNTINBSA-N 596.759 596.35739 C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C LINCS:LSM-14751 chebi_ontology owl:Class CHEBI:174526 biolink:NamedThing Dolineone chebi589dcat7 5,7,11,14,18-pentaoxahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15(23),16,19,21-heptaen-24-one 0 C19H12O6 InChI=1S/C19H12O6/c20-19-11-3-9-1-2-21-12(9)5-14(11)25-17-7-22-13-6-16-15(23-8-24-16)4-10(13)18(17)19/h1-6,17-18H,7-8H2 RAJDDCCSNZAPCH-UHFFFAOYSA-N 336.299 336.06339 O1C2C(C=3C(OC2)=CC=4OCOC4C3)C(=O)C5=C1C=C6OC=CC6=C5 Chemspider:4475907|HMDB:HMDB0034039|LIPID_MAPS_instance:LMPK12060008 chebi_ontology owl:Class CHEBI:72581 biolink:NamedThing rotenones Members of the class of rotenoid which consists of a 6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one skeleton and its substituted products. chebi589dcat7 0 C16O3R12 240.16940 239.98474 [*]c1c([*])c([*])c2C(=O)C3([*])c4c([*])c([*])c([*])c([*])c4OC([*])([*])C3([*])Oc2c1[*] chebi_ontology owl:Class CHEBI:149359 biolink:NamedThing N-[(3R,4R,5S,6R)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3S,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide chebi589dcat7 Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(a1-4)GlcNAc|WURCS=2.0/2,10,9/[a2122h-1x_1-5_2*NCC/3=O][a1122h-1a_1-5]/1-2-2-2-2-2-2-2-2-2/a4-b1_b3-c1_b6-f1_c2-d1_d2-e1_f3-g1_f6-i1_g2-h1_i2-j1|alpha-D-manno-hexopyranosyl-(1->2)-alpha-D-manno-hexopyranosyl-(1->2)-alpha-D-manno-hexopyranosyl-(1->3)-[alpha-D-manno-hexopyranosyl-(1->2)-alpha-D-manno-hexopyranosyl-(1->3)-[alpha-D-manno-hexopyranosyl-(1->2)-alpha-D-manno-hexopyranosyl-(1->6)]-alpha-D-manno-hexopyranosyl-(1->6)]-alpha-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-D-gluco-hexopyranose 0 C62H105NO51 InChI=1S/C62H105NO51/c1-12(72)63-23-33(82)46(20(9-71)98-53(23)95)108-58-45(94)48(110-61-52(40(89)30(79)18(7-69)104-61)114-62-51(39(88)29(78)19(8-70)105-62)113-57-43(92)36(85)26(75)15(4-66)101-57)32(81)22(107-58)10-96-54-44(93)47(109-60-50(38(87)28(77)17(6-68)103-60)112-56-42(91)35(84)25(74)14(3-65)100-56)31(80)21(106-54)11-97-59-49(37(86)27(76)16(5-67)102-59)111-55-41(90)34(83)24(73)13(2-64)99-55/h13-62,64-71,73-95H,2-11H2,1H3,(H,63,72)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46-,47+,48+,49+,50+,51+,52+,53?,54+,55-,56-,57-,58-,59+,60-,61-,62-/m1/s1 FGWVOUGZAZZVHT-UDTLYWIWSA-N 1680.478 1679.56535 O([C@H]1[C@H](O)[C@H](O[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@H]1O)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O)CO)CO)[C@@H]3O)CO[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O)CO)CO)[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O[C@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@@H]%10O)CO)CO)CO GlyTouCan:G33528WM|GlyGen:G33528WM chebi_ontology owl:Class CHEBI:130899 biolink:NamedThing LSM-42448 chebi589dcat7 0 C25H35N3O6 InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-11-10-18-7-9-21(31-4)23(34-18)15-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21+,22-,23-/m0/s1 KBGVHZBKJITMSF-ZHIWGVNJSA-N 473.563 473.25259 C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C)OC LINCS:LSM-42448 chebi_ontology owl:Class CHEBI:104031 biolink:NamedThing 2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]thio]-N-(2,3-dimethylphenyl)acetamide chebi589dcat7 0 C22H23N5O2S InChI=1S/C22H23N5O2S/c1-13-6-5-9-18(14(13)2)25-20(28)12-30-22-27-26-21(29-22)17(23)10-15-11-24-19-8-4-3-7-16(15)19/h3-9,11,17,24H,10,12,23H2,1-2H3,(H,25,28)/t17-/m0/s1 KFACAZZBECASJS-KRWDZBQOSA-N 421.517 421.15725 CC1=C(C(=CC=C1)NC(=O)CSC2=NN=C(O2)[C@H](CC3=CNC4=CC=CC=C43)N)C LINCS:LSM-15389 chebi_ontology owl:Class CHEBI:3127 biolink:NamedThing bisoprolol chebi589dcat7 (RS)-1-(4-(2-Isopropoxyethoxymethyl)phenoxy)-3-(isopropylamino)-2-propanol|1-{4-[(2-isopropoxyethoxy)methyl]phenoxy}-3-(isopropylamino)propan-2-ol|bisoprolol|bisoprololum|(+-)-1-((alpha-(2-Isopropoxyethoxy)-p-tolyl)oxy)-3-(isopropylamino)-2-propanol|Bisoprolol 0 C18H31NO4 InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 VHYCDWMUTMEGQY-UHFFFAOYSA-N 325.44308 325.22531 CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 KEGG:D02342|Drug_Central:380|Wikipedia:Bisoprolol|CAS:66722-44-9|KEGG:C06852|Patent:US4258062|Patent:BE859425|LINCS:LSM-1886|DrugBank:DB00612 chebi_ontology owl:Class CHEBI:32863 biolink:NamedThing secondary amine A compound formally derived from ammonia by replacing two hydrogen atoms by hydrocarbyl groups. chebi589dcat7 R2NH|sekundaeres Amin|secondary amines|Secondary amine 0 HNR2 15.01460 15.01090 [H]N([*])[*] CHEBI:26618|CHEBI:9078 KEGG:C02324 chebi_ontology owl:Class CHEBI:172980 biolink:NamedThing (24S)-26-nor-5alpha-cholest-22E-en-3beta-ol chebi589dcat7 (3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(E,2R,5S)-5-methylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol 0 C27H46O InChI=1S/C27H46O/c1-6-18(2)7-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7-8,18-25,28H,6,9-17H2,1-5H3/b8-7+/t18-,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1 MQDWBAYFXRRHRX-BPTFOWNUSA-N 386.664 386.35487 O[C@@H]1C[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@H](C)/C=C/[C@H](CC)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H] Chemspider:4956006|LIPID_MAPS_instance:LMST01010316|CAS:58514-32-2 chebi_ontology owl:Class CHEBI:36836 biolink:NamedThing 3beta-hydroxy steroid A 3-hydroxy steroid in which the 3-hydroxy substituent is in the beta-position. chebi589dcat7 a 3beta-hydroxysteroid|3beta-hydroxy steroids 0 C19H31OR 275.450 275.23749 C12C(C3C(C(CC3)*)(C)CC1)CCC4C2(CC[C@@H](C4)O)C CHEBI:71195 MetaCyc:3-Beta-Hydroxysterols|PMID:12829805|KEGG:C02945|PMID:10535978 chebi_ontology owl:Class CHEBI:27346 biolink:NamedThing xylonates chebi589dcat7 chebi_ontology owl:Class CHEBI:33761 biolink:NamedThing pentonate An aldonate obtained by deprotonation of the carboxy group of any pentonic acid. chebi589dcat7 pentonates|aldopentonates|pentonate chebi_ontology owl:Class CHEBI:153647 biolink:NamedThing (2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5S)-5-acetamido-2,4,6-trihydroxy-1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid chebi589dcat7 WURCS=2.0/7,12,11/[h2122h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][a1221m-1a_1-5]/1-2-3-4-2-5-6-4-2-5-6-7/a4-b1_a6-l1_b4-c1_c3-d1_c6-h1_d2-e1_e4-f1_f3-g2_h2-i1_i4-j1_j3-k2 0 C90H150N6O66 InChI=1S/C90H150N6O66/c1-22-48(118)60(130)63(133)81(143-22)141-20-34(117)67(49(119)29(10-97)91-23(2)107)152-78-45(94-26(5)110)57(127)68(39(17-104)148-78)153-82-64(134)73(156-86-77(62(132)53(123)36(14-101)147-86)158-80-47(96-28(7)112)59(129)70(41(19-106)150-80)155-84-66(136)75(55(125)38(16-103)145-84)162-90(88(139)140)9-31(114)44(93-25(4)109)72(160-90)51(121)33(116)12-99)56(126)42(151-82)21-142-85-76(61(131)52(122)35(13-100)146-85)157-79-46(95-27(6)111)58(128)69(40(18-105)149-79)154-83-65(135)74(54(124)37(15-102)144-83)161-89(87(137)138)8-30(113)43(92-24(3)108)71(159-89)50(120)32(115)11-98/h22,29-86,97-106,113-136H,8-21H2,1-7H3,(H,91,107)(H,92,108)(H,93,109)(H,94,110)(H,95,111)(H,96,112)(H,137,138)(H,139,140)/t22-,29-,30-,31-,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54-,55-,56+,57+,58+,59+,60+,61-,62-,63-,64-,65+,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77-,78-,79-,80-,81+,82-,83-,84-,85-,86+,89-,90-/m0/s1 SMCWQWKDMAVZOI-PJHQTWMJSA-N 2372.166 2370.85656 O([C@H]1[C@H](O)[C@H](O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@@H]([C@H](O)[C@@H](NC(=O)C)CO)[C@H](O)CO[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@H]1O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O[C@]7(O[C@H]([C@H](NC(=O)C)[C@@H](O)C7)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]6O)CO)[C@H](O)[C@H]5NC(=O)C)CO)CO)[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@@H]9O[C@@H]([C@@H](O[C@@H]%10O[C@@H]([C@H](O)[C@H](O[C@]%11(O[C@H]([C@H](NC(=O)C)[C@@H](O)C%11)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]%10O)CO)[C@H](O)[C@H]9NC(=O)C)CO)CO GlyGen:G74026TS|GlyTouCan:G74026TS chebi_ontology owl:Class CHEBI:159191 biolink:NamedThing Arg-Met-Thr chebi589dcat7 (2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulanylbutanoyl]amino]-3-hydroxybutanoic acid 0 C15H30N6O5S InChI=1S/C15H30N6O5S/c1-8(22)11(14(25)26)21-13(24)10(5-7-27-2)20-12(23)9(16)4-3-6-19-15(17)18/h8-11,22H,3-7,16H2,1-2H3,(H,20,23)(H,21,24)(H,25,26)(H4,17,18,19)/t8-,9+,10+,11+/m1/s1 KSUALAGYYLQSHJ-RCWTZXSCSA-N 406.500 406.19984 S(CC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H]([C@H](O)C)C(O)=O)C chebi_ontology owl:Class CHEBI:117815 biolink:NamedThing 4-chloro-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide chebi589dcat7 0 C28H40ClN3O6S InChI=1S/C28H40ClN3O6S/c1-19-17-32(20(2)18-33)28(34)25-15-23(31-39(35,36)24-11-8-22(29)9-12-24)10-13-26(25)38-21(3)7-5-6-14-37-27(19)16-30-4/h8-13,15,19-21,27,30-31,33H,5-7,14,16-18H2,1-4H3/t19-,20+,21+,27-/m0/s1 WPSSTONNMATWEF-XTYKIWRDSA-N 582.154 581.23263 C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CNC LINCS:LSM-29264 chebi_ontology owl:Class CHEBI:135526 biolink:NamedThing octocrylene chebi589dcat7 octocrilene 0 C24H27NO2 InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3 FMJSMJQBSVNSBF-UHFFFAOYSA-N 361.478 361.20418 C(=C(C(OCC(CCCC)CC)=O)C#N)(C1=CC=CC=C1)C2=CC=CC=C2 Drug_Central:3395|CAS:6197-30-4 chebi_ontology owl:Class CHEBI:138329 biolink:NamedThing ent-Photinus luciferin(1-) A monocarboxylic acid anion that is the conjugate base of ent-Photinus luciferin, obtained by deprotonation of the carboxy group; major species at pH 7.3. chebi589dcat7 firefly L-luciferin|(4R)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate|(R)-4,5-dihydro-2-(6-hydroxy-1,3-benzothiazol-2-yl)thiazole-4-carboxylate|L-Photinus luciferin(1-)|L-firefly luciferin(1-) -1 C11H7N2O3S2 InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/p-1/t7-/m0/s1 BJGNCJDXODQBOB-ZETCQYMHSA-M 279.317 278.99036 S1C(=N[C@@H](C1)C(=O)[O-])C2=NC3=C(S2)C=C(C=C3)O PMID:28454735|PMID:14695520|MetaCyc:CPD-20206 chebi_ontology owl:Class CHEBI:85915 biolink:NamedThing (5Z,9Z,12Z,15Z)-octadecatetraenoyl group A fatty-acyl group derived from (5Z,9Z,12Z,15Z)-octadecatetraenoic acid. chebi589dcat7 all-cis-octadeca-5,9,12,15-tetraenoyl group|coniferonoyl group|(5Z,9Z,12Z,15Z)-octadeca-5,9,12,15-tetraenoyl group 0 C18H27O 259.40640 259.20619 CC\C=C/C\C=C/C\C=C/CC\C=C/CCCC(-*)=O MetaCyc:Coniferonoyl-Lipid|PMID:16267098 chebi_ontology owl:Class CHEBI:24027 biolink:NamedThing fatty-acyl group A fatty-acyl group is a group formed by loss of OH from the carboxy group of a fatty acid. chebi589dcat7 fatty-acyl group|fatty-acyl groups PMID:15351645 chebi_ontology owl:Class CHEBI:177615 biolink:NamedThing (2Z)-4-Methyl-2-phenyl-2-pentenal chebi589dcat7 (Z)-4-methyl-2-phenylpent-2-enal 0 C12H14O InChI=1S/C12H14O/c1-10(2)8-12(9-13)11-6-4-3-5-7-11/h3-10H,1-2H3/b12-8+ ULRYRAHIBWLZKC-XYOKQWHBSA-N 174.243 174.10447 O=C/C(=C\C(C)C)/C1=CC=CC=C1 CAS:26643-91-4|Chemspider:4516189|HMDB:HMDB0037281 chebi_ontology owl:Class CHEBI:25973 biolink:NamedThing phenylacetaldehydes chebi589dcat7 chebi_ontology owl:Class CHEBI:63212 biolink:NamedThing 2-hydroxy-dAMP(2-) An organophosphate oxoanion that is the dianion of 2'-deoxy-2-hydroxyadenosine 5'-monophosphate arising from deprotonation of both OH groups of the phosphate. chebi589dcat7 2'-deoxy-2-hydroxy-5'-O-phosphonatoadenosine|2'-deoxyisoguanosine monophosphate(2-)|2-OH-dAMP(2-)|2-oxo-dAMP|2-HO-dAMP(2-)|2'-deoxy-2-oxo-5'-O-phosphonato-3-hydroadenosine -2 C10H12N5O7P InChI=1S/C10H14N5O7P/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/p-2/t4-,5+,6+/m0/s1 GEQDRKVFKBSPSW-KVQBGUIXSA-L 345.20530 345.04853 Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 PMID:11756418|PMID:10373420 chebi_ontology owl:Class CHEBI:68686 biolink:NamedThing alpha-D-ribose 1-methylphosphonate 5-phosphate(3-) An organophosphate oxoanion obtained by deprotonation of the phosphate and phosphonate OH groups of alpha-D-ribose 1-methylphosphonate 5-phosphate; major species at pH 7.3. chebi589dcat7 1-O-(methylphosphinato)-5-O-phosphonato-alpha-D-ribofuranose|alpha-D-ribose 1-methylphosphonate 5-phosphate trianion|alpha-D-ribose 1-methylphosphonate 5-phosphate|PRPn -3 C6H11O10P2 InChI=1S/C6H14O10P2/c1-17(9,10)16-6-5(8)4(7)3(15-6)2-14-18(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H2,11,12,13)/p-3/t3-,4-,5-,6-/m1/s1 RITBIFGLPRFTSB-KVTDHHQDSA-K 305.09310 304.98274 CP([O-])(=O)O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O MetaCyc:CPD0-2480|PMID:22089136 chebi_ontology owl:Class CHEBI:168528 biolink:NamedThing Catechin-4-ol 3-O-beta-D-galactopyranoside chebi589dcat7 (2R,3S)-2-(3,4-dihydroxyphenyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromene-4,5,7-triol 0 C21H24O12 InChI=1S/C21H24O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15-30H,6H2/t13?,15-,16?,17?,18?,19+,20-,21-/m0/s1 XVCDTACMJMYHGB-XMAWOQQISA-N 468.411 468.12678 O([C@@H]1OC([C@H](O)C(O)C1O)CO)[C@@H]2[C@H](OC=3C(C2O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4 LIPID_MAPS_instance:LMPK12020199|Chemspider:24842615 chebi_ontology owl:Class CHEBI:101411 biolink:NamedThing (2S,3S,3aR,9bR)-N-cyclohexyl-7-(3-fluorophenyl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide chebi589dcat7 0 C24H28FN3O3 InChI=1S/C24H28FN3O3/c25-15-6-4-5-14(11-15)17-9-10-20-21-18(12-28(20)24(17)31)19(13-29)22(27-21)23(30)26-16-7-2-1-3-8-16/h4-6,9-11,16,18-19,21-22,27,29H,1-3,7-8,12-13H2,(H,26,30)/t18-,19-,21+,22-/m0/s1 VBHCGIGHTBBWQL-MPJJRAAHSA-N 425.497 425.21147 C1CCC(CC1)NC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CC(=CC=C5)F)[C@@H]3N2)CO LINCS:LSM-12774 chebi_ontology owl:Class CHEBI:92010 biolink:NamedThing 1-(2,6-difluorophenyl)sulfonyl-4-(2-naphthalenylsulfonyl)piperazine chebi589dcat7 0 C20H18F2N2O4S2 InChI=1S/C20H18F2N2O4S2/c21-18-6-3-7-19(22)20(18)30(27,28)24-12-10-23(11-13-24)29(25,26)17-9-8-15-4-1-2-5-16(15)14-17/h1-9,14H,10-13H2 LLOHMBFPOYWAIL-UHFFFAOYSA-N 452.498 452.06761 C1CN(CCN1S(=O)(=O)C2=CC3=CC=CC=C3C=C2)S(=O)(=O)C4=C(C=CC=C4F)F LINCS:LSM-1981 chebi_ontology owl:Class CHEBI:140190 biolink:NamedThing calcium-dependent antibiotics Any antimicrobial agent whose activity is dependent on the presence of calcium ions. chebi589dcat7 Ca-dependent antibiotics|calcium-dependent antibiotic|Ca-dependent antibiotic|Ca(2+)-dependent antibiotic|Ca(2+)-dependent antibiotics PMID:22711659|PMID:29108098|PMID:18489906|PMID:29434326 chebi_ontology owl:Class CHEBI:33281 biolink:NamedThing antimicrobial agent A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans. chebi589dcat7 antimicrobial|microbicide|antibiotic|antibiotics|Antibiotika|Antibiotikum|antimicrobial agents|antimicrobials|microbicides|antibiotique CHEBI:22582 PMID:22958833|PMID:12964249|PMID:22439833|PMID:22849268|PMID:22849276|PMID:22117953 chebi_ontology owl:Class CHEBI:111580 biolink:NamedThing N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide chebi589dcat7 0 C21H27N5O4 InChI=1S/C21H27N5O4/c1-13-11-26(14(2)12-27)21(29)15-5-4-6-16(19(15)30-18(13)10-22-3)25-20(28)17-9-23-7-8-24-17/h4-9,13-14,18,22,27H,10-12H2,1-3H3,(H,25,28)/t13-,14-,18+/m0/s1 TWHSADQACYCNBZ-SUNYJGFJSA-N 413.471 413.20630 C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CNC)[C@@H](C)CO LINCS:LSM-22994 chebi_ontology owl:Class CHEBI:140325 biolink:NamedThing secondary carboxamide A carboxamide resulting from the formal condensation of a carboxylic acid with a primary amine; formula RC(=O)NHR(1). chebi589dcat7 secondary carboxamides 0 CHNOR2 43.025 43.00581 N(C(*)=O)(*)[H] chebi_ontology owl:Class CHEBI:67623 biolink:NamedThing (+)-(7S,8S)-1',4-dihydroxy-3,3',5'-trimethoxy-7',8',9'-trinor-8,4'-oxyneolignan-7,9-diol A lignan that consists of propane-1,3-diol substituted by a 4-hydroxy-3-methoxyphenyl substituent at position 1 and a 4-hydroxy-2,6-dimethoxyphenoxy substituent at position 2. It has been isolated from the stems of Sinocalamus affinis. chebi589dcat7 (1S,2S)-2-(4-hydroxy-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol 0 C18H22O8 InChI=1S/C18H22O8/c1-23-13-6-10(4-5-12(13)21)17(22)16(9-19)26-18-14(24-2)7-11(20)8-15(18)25-3/h4-8,16-17,19-22H,9H2,1-3H3/t16-,17-/m0/s1 LFLJRVPKZONUDD-IRXDYDNUSA-N 366.36250 366.13147 COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc1c(OC)cc(O)cc1OC PMID:21469695|Reaxys:21559768 chebi_ontology owl:Class CHEBI:32742 biolink:NamedThing L-selenocysteinate(1-) chebi589dcat7 (2R)-2-amino-3-selanylpropanoate|L-selenocysteine monoanion|L-selenocysteinate(1-)|hydrogen L-selenocysteinate -1 C3H6NO2Se InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m0/s1 ZKZBPNGNEQAJSX-REOHCLBHSA-M 167.04528 167.95692 N[C@@H](C[SeH])C([O-])=O chebi_ontology owl:Class CHEBI:32752 biolink:NamedThing selenocysteinate(1-) chebi589dcat7 2-amino-3-selanylpropanoate|selenocysteine monoanion|selenocysteinate(1-)|hydrogen selenocysteinate -1 C3H6NO2Se InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1 ZKZBPNGNEQAJSX-UHFFFAOYSA-M 167.04528 167.95692 NC(C[SeH])C([O-])=O chebi_ontology owl:Class CHEBI:145304 biolink:NamedThing monoacylglycerol 22:5 A monoglyceride in which the acyl groups contain a total of 22 carbons and 5 double bonds. chebi589dcat7 MAG(22:5)|monoacylglycerol(22:5)|MAG 22:5|MG 22:5|MG(22:5) 0 C25H40O4 404.5827 404.29266 C(O*)C(O*)CO* PMID:28669684|PMID:27548241 chebi_ontology owl:Class CHEBI:17408 biolink:NamedThing monoacylglycerol A glyceride in which any one of the R groups (position not specified) is an acyl group while the remaining two R groups can be either H or alkyl groups. chebi589dcat7 Acylglycerol|mono-O-acylglycerols|Glyceride|Monoacylglycerol|monoglycerides|Monoglyceride|monoacylglycerols|a monoacylglycerol 0 C4H7O4R 89.070 89.02387 C(O*)C(O*)CO* CHEBI:14613|CHEBI:18994|CHEBI:25377|CHEBI:2465 Wikipedia:Monoglyceride|KEGG:C15590|MetaCyc:Monoacylglycerols chebi_ontology owl:Class CHEBI:36830 biolink:NamedThing monoanion chebi589dcat7 monoanions -1 chebi_ontology owl:Class CHEBI:22563 biolink:NamedThing anion A monoatomic or polyatomic species having one or more elementary charges of the electron. chebi589dcat7 Anion|anion|Anionen|aniones|anions chebi_ontology owl:Class CHEBI:173443 biolink:NamedThing 3-Mercapto-2-pentanone chebi589dcat7 3-sulanylpentan-2-one 0 C5H10OS InChI=1S/C5H10OS/c1-3-5(7)4(2)6/h5,7H,3H2,1-2H3 SZECUQRKLXRGSJ-UHFFFAOYSA-N 118.190 118.04524 SC(CC)C(=O)C Chemspider:56044|CAS:67633-97-0|HMDB:HMDB0034896 chebi_ontology owl:Class CHEBI:17087 biolink:NamedThing ketone A compound in which a carbonyl group is bonded to two carbon atoms: R2C=O (neither R may be H). chebi589dcat7 a ketone|ketones|Ketone|R-CO-R'|Keton|cetone 0 COR2 28.010 27.99491 [*]C([*])=O CHEBI:24974|CHEBI:8742|CHEBI:13427|CHEBI:6127|CHEBI:13646 Wikipedia:Ketone|KEGG:C01450 chebi_ontology owl:Class CHEBI:67986 biolink:NamedThing ginsenoside Rf A ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy group at position 6 has been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. chebi589dcat7 Panaxoside RF|(beta,6alpha,12beta)-3,12,20-trihydroxydammar-24-en-6-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside 0 C42H72O14 InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-37-34(32(50)30(48)25(19-44)55-37)56-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,39+,40+,41+,42-/m0/s1 UZIOUZHBUYLDHW-XUBRWZAZSA-N 801.01270 800.49221 CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O CHEBI:5360 PMID:9692222|HMDB:HMDB0034745|PMID:22031031|PMID:11901233|PMID:19513004|PMID:16297877|PMID:12479975|Reaxys:5721199|PMID:20580705|PMID:10823656|PMID:24173574|PMID:20057152|KEGG:C08945|CAS:52286-58-5|Patent:US2007224297|MetaCyc:CPD-15441|PMID:21417387|KNApSAcK:C00003519|PMID:9593902 chebi_ontology owl:Class CHEBI:143563 biolink:NamedThing 3beta-hydroxy-4,4-dimethylsteroid Any 3beta-hydroxy steroid which is substituted by two methyl groups at position 4. chebi589dcat7 a 3beta-hydroxy-4,4-dimethylsteroid 0 C21H35OR 303.503 303.26879 C12C(C3C(C(CC3)*)(C)CC1)CCC4C2(CC[C@@H](C4(C)C)O)C MetaCyc:3beta-OH-44-dimethyl-sterols chebi_ontology owl:Class CHEBI:65331 biolink:NamedThing alkyl caffeate ester A cinnamate ester obtained by formal condensation of caffeic acid with any alkyl alcohol. chebi589dcat7 alkyl caffeate 0 C9H7O4R 179.150 179.03443 C=1(C=CC(=C(C1)O)O)/C=C/C(O*)=O PMID:22797656 chebi_ontology owl:Class CHEBI:33566 biolink:NamedThing catechols Any compound containing an o-diphenol component. chebi589dcat7 1,2-benzenediols|benzene-1,2-diols|a catechol 0 C6H2O2R4 106.079 106.00548 OC1=C(O)C(*)=C(*)C(*)=C1* CHEBI:18862|CHEBI:13628|CHEBI:134187 KEGG:C15571 chebi_ontology owl:Class CHEBI:76210 biolink:NamedThing 4-{bis[4-(dimethylamino)phenyl]methyl}phenol A tertiary amino compound in which the para positions of the three phenyl rings in triphenylmethane are substituted with two dimethylamino groups and one hydroxy group. chebi589dcat7 4-hydroxy-4',4''-(dimethylamino)triphenylmethane|(4-hydroxyphenyl)bis(4-dimethylaminophenyl)methane|4-{bis[4-(dimethylamino)phenyl]methyl}phenol 0 C23H26N2O InChI=1S/C23H26N2O/c1-24(2)20-11-5-17(6-12-20)23(19-9-15-22(26)16-10-19)18-7-13-21(14-8-18)25(3)4/h5-16,23,26H,1-4H3 ZTXGOUSDKAXJJB-UHFFFAOYSA-N 346.46530 346.20451 CN(C)c1ccc(cc1)C(c1ccc(O)cc1)c1ccc(cc1)N(C)C PDBeChem:1OM|Reaxys:2992513|CAS:652-46-0 chebi_ontology owl:Class CHEBI:87919 biolink:NamedThing O-[S-(17Z-hexatriacontenoylpantetheine)-4'-phosphoryl]-L-serine(1-) residue An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as (17Z)-hexatriacontenoyl. chebi589dcat7 (17Z-C36:1-phosphopantetheine)-L-serine(1-) residue|O-[S-(17Z-hexatriacontenoylpantetheine)-4'-phosphoryl]-L-serine residue -1 C50H93N3O9PS 943.330 942.63701 C(NC(CCNC(=O)[C@@H](C(COP(OC[C@@H](C(*)=O)N*)(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC chebi_ontology owl:Class CHEBI:80175 biolink:NamedThing Hydroxychlorobactene glucoside ester chebi589dcat7 0 C47H63O7 739.99890 739.45738 C\C(CCCC(C)(C)O[C@@H]1O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c1c(C)ccc(C)c1C KEGG:C15917 chebi_ontology owl:Class CHEBI:112877 biolink:NamedThing 4,5-dimethyl-2-[[[(1-oxo-3-thiophen-2-ylprop-2-enyl)amino]-sulfanylidenemethyl]amino]-3-thiophenecarboxylic acid ethyl ester chebi589dcat7 0 C17H18N2O3S3 InChI=1S/C17H18N2O3S3/c1-4-22-16(21)14-10(2)11(3)25-15(14)19-17(23)18-13(20)8-7-12-6-5-9-24-12/h5-9H,4H2,1-3H3,(H2,18,19,20,23) BPYSVVWTKRDOGG-UHFFFAOYSA-N 394.535 394.04796 CCOC(=O)C1=C(SC(=C1C)C)NC(=S)NC(=O)C=CC2=CC=CS2 LINCS:LSM-24287 chebi_ontology owl:Class CHEBI:48436 biolink:NamedThing thiophenecarboxylic acid chebi589dcat7 thiophenecarboxylic acids chebi_ontology owl:Class CHEBI:174503 biolink:NamedThing 1,8-Epoxy-p-menthan-4-ol glucoside chebi589dcat7 2-(hydroxymethyl)-6-[(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl)oxy]oxane-3,4,5-triol 0 C16H28O7 InChI=1S/C16H28O7/c1-14(2)16(6-4-15(3,23-14)5-7-16)22-13-12(20)11(19)10(18)9(8-17)21-13/h9-13,17-20H,4-8H2,1-3H3 XFTUHHQPFOUYRF-UHFFFAOYSA-N 332.393 332.18350 O1C2(CCC(OC3OC(C(O)C(O)C3O)CO)(C1(C)C)CC2)C HMDB:HMDB0033215 chebi_ontology owl:Class CHEBI:61777 biolink:NamedThing terpene glycoside A terpenoid in which one or more hydroxy functions are glycosylated. chebi589dcat7 terpene glycosides chebi_ontology owl:Class CHEBI:21511 biolink:NamedThing N-acetyl-D-galactosaminyl-(1->4)-beta-D-glucuronyl-N-acetyl-(1->3)-beta-D-galactosaminylproteoglycan chebi589dcat7 chebi_ontology owl:Class CHEBI:24161 biolink:NamedThing galactosaminylproteoglycan chebi589dcat7 chebi_ontology owl:Class CHEBI:87653 biolink:NamedThing (25R)-3beta,26-dihydroxycholest-5-en-7-one An oxysterol that is 7-ketocholesterol which is substituted by a hydroxy group at position 26 and has R-configuration at position 25. chebi589dcat7 (25R)-3beta,26-dihydroxycholest-5-en-7-one|(3beta,25R)-3,26-dihydroxycholest-5-en-7-one|(25R)-7-oxocholest-5-en-3beta,27-diol|(25R)-7-ketocholest-5-en-3beta,27-diol 0 C27H44O3 InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-23,25,28-29H,5-14,16H2,1-4H3/t17-,18-,20+,21-,22+,23+,25+,26+,27-/m1/s1 LFNAJBFFWWMSEW-HNFKANRHSA-N 416.637 416.32905 C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C=C2C[C@H](C1)O)=O)[H])(CC[C@@]4([C@H](C)CCC[C@@H](C)CO)[H])[H])C)[H])C Reaxys:8368987|PMID:21411718 chebi_ontology owl:Class CHEBI:47789 biolink:NamedThing 7-oxo steroid Any oxo steroid carrying an oxo group at position 7. chebi589dcat7 7-oxosteroids|7-Oxosteroid|7-oxo steroids|a 7-oxosteroid 0 C19H29OR 273.434 273.22184 C12C(C3C(C(CC3)*)(C)CC1)C(CC4C2(CCCC4)C)=O CHEBI:2283|CHEBI:20796|CHEBI:13618 MetaCyc:7-Oxosteroids|KEGG:C01881 chebi_ontology owl:Class CHEBI:38597 biolink:NamedThing triazole chebi589dcat7 triazole 0 C2H3N3 69.065 69.03270 chebi_ontology owl:Class CHEBI:35555 biolink:NamedThing mancude organic heteromonocyclic parent chebi589dcat7 mancude organic heteromonocyclic parents|mancude-ring organic heteromonocyclic parents chebi_ontology owl:Class CHEBI:170094 biolink:NamedThing 5-Dodecyldihydro-2(3H)-furanone chebi589dcat7 5-dodecyloxolan-2-one 0 C16H30O2 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(17)18-15/h15H,2-14H2,1H3 SRIFJCOBFTWCTM-UHFFFAOYSA-N 254.414 254.22458 O1C(CCCCCCCCCCCC)CCC1=O Chemspider:88223|HMDB:HMDB0031145|CAS:730-46-1 chebi_ontology owl:Class CHEBI:37581 biolink:NamedThing gamma-lactone A lactone having a five-membered lactone ring. chebi589dcat7 gamma-lactones|gamma-lactonas|a 1,4-lactone|1,4-lactones|1,4-Lactone|gamma-lactona|butyrolactones|gamma-Laktone 0 C4H3O2R3 83.066 83.01330 O1C(C(C(C1=O)*)*)* CHEBI:22971|CHEBI:541|CHEBI:13194|CHEBI:18937 PMID:18789684 chebi_ontology owl:Class CHEBI:61011 biolink:NamedThing all-trans-decaprenyl diphosphate A decaprenyl diphosphate having (E)-stereochemistry exclusively in the double bonds. chebi589dcat7 (2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl trihydrogen diphosphate 0 C50H84O7P2 InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+ FSCYHDCTHRVSKN-CMVHWAPMSA-N 859.14530 858.56923 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O KEGG:C17432 chebi_ontology owl:Class CHEBI:53043 biolink:NamedThing decaprenyl diphosphate A polyprenol diphosphate compound having ten prenyl units with undefined stereochemistry about the double bonds. chebi589dcat7 3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl trihydrogen diphosphate 0 C50H84O7P2 InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53) FSCYHDCTHRVSKN-UHFFFAOYSA-N 859.14530 858.56923 [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C chebi_ontology owl:Class CHEBI:127438 biolink:NamedThing 1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(pyridin-4-ylmethyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-2-(4-morpholinyl)ethanone chebi589dcat7 0 C30H39N5O4 InChI=1S/C30H39N5O4/c1-32-25-17-23(38-2)3-4-24(25)28-29(32)26(20-36)35(27(37)19-34-13-15-39-16-14-34)21-30(28)7-11-33(12-8-30)18-22-5-9-31-10-6-22/h3-6,9-10,17,26,36H,7-8,11-16,18-21H2,1-2H3/t26-/m0/s1 WQLAOOWGOFCETA-SANMLTNESA-N 533.663 533.30020 CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)CC5=CC=NC=C5)C(=O)CN6CCOCC6)CO LINCS:LSM-38996 chebi_ontology owl:Class CHEBI:32862 biolink:NamedThing L-prolinate An optically active form of prolinate having L-configuration. chebi589dcat7 L-proline anion|L-prolinate|(2S)-pyrrolidine-2-carboxylate -1 C5H8NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/t4-/m0/s1 ONIBWKKTOPOVIA-BYPYZUCNSA-M 114.12250 114.05605 [O-]C(=O)[C@@H]1CCCN1 Reaxys:4307988|Gmelin:82610|Beilstein:4307988 chebi_ontology owl:Class CHEBI:59814 biolink:NamedThing L-alpha-amino acid anion Conjugate base of an L-alpha-amino acid arising from deprotonation of the C-1 carboxy group. chebi589dcat7 L-alpha-amino carboxylate -1 C2H3NO2R 73.051 73.01638 [C@H](C(=O)[O-])(N)* chebi_ontology owl:Class CHEBI:169482 biolink:NamedThing 1-Octylglycerol chebi589dcat7 (2S)-3-octoxypropane-1,2-diol 0 C11H24O3 InChI=1S/C11H24O3/c1-2-3-4-5-6-7-8-14-10-11(13)9-12/h11-13H,2-10H2,1H3/t11-/m0/s1 GUPXYSSGJWIURR-NSHDSACASA-N 204.310 204.17254 O(CCCCCCCC)C[C@@H](O)CO LIPID_MAPS_instance:LMGL01020027|Chemspider:13098680 chebi_ontology owl:Class CHEBI:52575 biolink:NamedThing alkylglycerol A glycerol ether having at least one alkyl substituent on oxygen. chebi589dcat7 O-alkylglycerols|alkylglycerols|O-alkylglycerol chebi_ontology owl:Class CHEBI:17571 biolink:NamedThing beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl group An N-acetyl-D-glucosaminyl group obtained formally by removal of the hydroxy group from the hemiacetal function of beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine. chebi589dcat7 beta-D-Gal-(1->4)-D-GlcNAc-yl|LN|Galbeta1-4GlcNAc-R|2-acetamido-2-deoxy-4-O-beta-D-galactopyranosyl-D-glucopyranosyl|beta-D-Galp-(1->4)-D-GlcpNAc-yl|1,4-beta-D-Galactosyl-N-acetyl-D-glucosaminyl-R|beta-D-Galactosyl-(1->4)-N-acetyl-D-glucosaminyl-R|1,4-beta-Galactosyl-N-acetyl-D-glucosaminyl-R|beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl C14H24NO10 366.14002 C1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)NC(C)=O)* CHEBI:18940|CHEBI:22779|CHEBI:10388|CHEBI:545|CHEBI:11171|CHEBI:12369|CHEBI:22787 KEGG:C04657|PMID:26883596 chebi_ontology owl:Class CHEBI:21524 biolink:NamedThing N-acetyl-D-glucosaminyl groups A glucosaminyl group having D-configuration and an N-acetyl substituent (and derivatives thereof). chebi589dcat7 N-acetyl-D-glucosaminyl groups|N-acetyl-D-glucosaminyl derivative groups|N-acetyl-D-glucosaminyl derivative group chebi_ontology owl:Class CHEBI:106045 biolink:NamedThing 1-(4-chlorophenyl)-N-(1-methoxypropan-2-yl)-4-pyrazolo[3,4-d]pyrimidinamine chebi589dcat7 0 C15H16ClN5O InChI=1S/C15H16ClN5O/c1-10(8-22-2)20-14-13-7-19-21(15(13)18-9-17-14)12-5-3-11(16)4-6-12/h3-7,9-10H,8H2,1-2H3,(H,17,18,20) BTFGRCQEMPUWNL-UHFFFAOYSA-N 317.774 317.10434 CC(COC)NC1=NC=NC2=C1C=NN2C3=CC=C(C=C3)Cl LINCS:LSM-17406 chebi_ontology owl:Class CHEBI:110703 biolink:NamedThing N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide chebi589dcat7 0 C26H32FN3O5 InChI=1S/C26H32FN3O5/c1-16-13-30(18(3)31)17(2)15-35-23-11-10-21(28-25(32)19-6-8-20(27)9-7-19)12-22(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,32)/t16-,17+,24+/m1/s1 SPZGDJFWGCVUSP-KCYKTTMJSA-N 485.549 485.23260 C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C LINCS:LSM-22148 chebi_ontology owl:Class CHEBI:94031 biolink:NamedThing 4-[(1,3-dioxo-5-benzo[de]isoquinolinyl)sulfonylamino]benzoic acid chebi589dcat7 0 C19H12N2O6S InChI=1S/C19H12N2O6S/c22-17-14-3-1-2-11-8-13(9-15(16(11)14)18(23)20-17)28(26,27)21-12-6-4-10(5-7-12)19(24)25/h1-9,21H,(H,24,25)(H,20,22,23) ZBAOXGUVNUTLHL-UHFFFAOYSA-N 396.375 396.04161 C1=CC2=CC(=CC3=C2C(=C1)C(=O)NC3=O)S(=O)(=O)NC4=CC=C(C=C4)C(=O)O LINCS:LSM-4626 chebi_ontology owl:Class CHEBI:33552 biolink:NamedThing sulfonic acid derivative chebi589dcat7 sulfonic acid derivatives|derivatives of sulfonic acid|sulfonic acid derivative chebi_ontology owl:Class CHEBI:8352 biolink:NamedThing Pradimicinone I chebi589dcat7 Pradimicinone I 0 C28H23NO11 InChI=1S/C28H23NO11/c1-8-4-11-18(25(35)16(8)27(37)29-9(2)28(38)39)19-13(24(34)23(11)33)7-14-20(26(19)36)22(32)12-5-10(40-3)6-15(30)17(12)21(14)31/h4-7,9,23-24,30,33-36H,1-3H3,(H,29,37)(H,38,39)/t9?,23-,24-/m0/s1 MXDWXJYFRRURMW-BCGWSGGWSA-N 549.483 549.12711 COc1cc(O)c2C(=O)c3cc4[C@H](O)[C@@H](O)c5cc(C)c(C(=O)NC(C)C(O)=O)c(O)c5-c4c(O)c3C(=O)c2c1 KNApSAcK:C00016803|KEGG:C06777 chebi_ontology owl:Class CHEBI:25830 biolink:NamedThing p-quinones A quinone in which the two oxo groups of the quinone are located para to each other on the 6-membered quinonoid ring. chebi589dcat7 p-quinone|para-quinones chebi_ontology owl:Class CHEBI:38692 biolink:NamedThing fosthiazate chebi589dcat7 S-sec-butyl O-ethyl (2-oxo-1,3-thiazolidin-3-yl)phosphonothioate|Nemathorin|(RS)-S-sec-butyl-O-ethyl-2-oxo-1,3-thiazolidin-3-ylphosphonothioate|O-ethyl S-(butan-2-yl) (2-oxo-1,3-thiazolidin-3-yl)phosphonothioate 0 C9H18NO3PS2 InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3 DUFVKSUJRWYZQP-UHFFFAOYSA-N 283.34992 283.04657 CCOP(=O)(SC(C)CC)N1CCSC1=O CAS:98886-44-3|PPDB:364|KEGG:C18402 chebi_ontology owl:Class CHEBI:37735 biolink:NamedThing phosphonic ester A phosphonic acid derivative in which one or both OH groups have been esterified. chebi589dcat7 phosphonate esters CHEBI:26068|CHEBI:4861 chebi_ontology owl:Class CHEBI:92595 biolink:NamedThing N-[(4-hydroxy-3-methoxyphenyl)methyl]eicosa-5,8,11,14-tetraenamide chebi589dcat7 0 C28H41NO3 InChI=1S/C28H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(31)29-24-25-21-22-26(30)27(23-25)32-2/h7-8,10-11,13-14,16-17,21-23,30H,3-6,9,12,15,18-20,24H2,1-2H3,(H,29,31) QVLMCRFQGHWOPM-UHFFFAOYSA-N 439.631 439.30864 CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC1=CC(=C(C=C1)O)OC LINCS:LSM-2744 chebi_ontology owl:Class CHEBI:95483 biolink:NamedThing 3-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile chebi589dcat7 0 C26H33N3O4S InChI=1S/C26H33N3O4S/c1-18-14-29(19(2)17-30)34(31,32)26-10-9-23(22-6-4-5-21(11-22)13-27)12-24(26)33-25(18)16-28(3)15-20-7-8-20/h4-6,9-12,18-20,25,30H,7-8,14-17H2,1-3H3/t18-,19+,25-/m0/s1 PCKDIUISIKHUJW-CEYNDMKZSA-N 483.625 483.21918 C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@H]1CN(C)CC4CC4)[C@H](C)CO LINCS:LSM-6862 chebi_ontology owl:Class CHEBI:149179 biolink:NamedThing beta-D-Galf-(1->5)-beta-D-Galf-(1->5)-D-Galf A galactotriose consisting of two beta-D-galactofuranose residues and a D-galactofuranose residue joined in sequence by (1->5) glycosidic bonds. chebi589dcat7 beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->5)-D-galactofuranose|(3R,4R,5R)-5-[(1R)-1-[(2R,3R,4R,5R)-5-[(1R)-1-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxyethyl]oxolane-2,3,4-triol|WURCS=2.0/2,3,2/[a2112h-1x_1-4][a2112h-1b_1-4]/1-2-2/a5-b1_b5-c1|Galf(b1-5)Galf(b1-5)Galf|beta-D-galacto-hexofuranosyl-(1->5)-beta-D-galacto-hexofuranosyl-(1->5)-D-galacto-hexofuranose 0 C18H32O16 InChI=1S/C18H32O16/c19-1-4(22)13-8(24)11(27)17(33-13)31-6(3-21)15-9(25)12(28)18(34-15)30-5(2-20)14-7(23)10(26)16(29)32-14/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16?,17-,18-/m1/s1 BXEARCKJAZWJTJ-IOZBCSTESA-N 504.438 504.16903 O1[C@H]([C@H](O)[C@@H](O)[C@@H]1O[C@@H]([C@@H]2OC(O)[C@H](O)[C@H]2O)CO)[C@H](O[C@@H]3O[C@H]([C@H](O)[C@H]3O)[C@H](O)CO)CO GlyGen:G31404TK|GlyTouCan:G31404TK|KEGG:G02358 chebi_ontology owl:Class CHEBI:146179 biolink:NamedThing galactotriose Any trisaccharide composed of 3 galactose moieties. chebi589dcat7 chebi_ontology owl:Class CHEBI:71521 biolink:NamedThing N-[2-(2-aminoethoxy)ethyl]-4-(2-hydroxy-4-phenylcyclohexyl)benzamide A member of the class of benzamides in which benzamide is substituted on nitrogen by a 2-(2-aminoethoxy)ethyl group and at the para-position by a 2-hydroxy-4-phenylcyclohexyl group. chebi589dcat7 N-[2-(2-aminoethoxy)ethyl]-4-(2-hydroxy-4-phenylcyclohexyl)benzamide 0 C23H30N2O3 InChI=1S/C23H30N2O3/c24-12-14-28-15-13-25-23(27)19-8-6-18(7-9-19)21-11-10-20(16-22(21)26)17-4-2-1-3-5-17/h1-9,20-22,26H,10-16,24H2,(H,25,27) UWDDUVCTGLMPMN-UHFFFAOYSA-N 382.49590 382.22564 NCCOCCNC(=O)c1ccc(cc1)C1CCC(CC1O)c1ccccc1 Reaxys:6824628|PMID:9506942 chebi_ontology owl:Class CHEBI:177922 biolink:NamedThing 4-(5-methyl-2-furanyl)-2-butanone chebi589dcat7 4-(5-methyluran-2-yl)butan-2-one 0 C9H12O2 InChI=1S/C9H12O2/c1-7(10)3-5-9-6-4-8(2)11-9/h4,6H,3,5H2,1-2H3 CWKYCXPGVIFXOH-UHFFFAOYSA-N 152.193 152.08373 O1C(CCC(=O)C)=CC=C1C Chemspider:457178 chebi_ontology owl:Class CHEBI:33833 biolink:NamedThing heteroarene A heterocyclic compound formally derived from an arene by replacement of one or more methine (-C=) and/or vinylene (-CH=CH-) groups by trivalent or divalent heteroatoms, respectively, in such a way as to maintain the continuous pi-electron system characteristic of aromatic systems and a number of out-of-plane pi-electrons corresponding to the Hueckel rule (4n+2). chebi589dcat7 hetarenes|heteroarenes chebi_ontology owl:Class CHEBI:16714 biolink:NamedThing codeine A morphinane alkaloid found in the opium poppy, Papaver somniferum var. album; has analgesic, anti-tussive and anti-diarrhoeal properties. chebi589dcat7 codeine anhydrous|l-codeine|morphine monomethyl ether|(1S,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0(1,13).0(5,17).0(7,18)]octadeca-7(18),8,10,15-tetraen-14-ol|(5alpha,6alpha)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol|O(3)-methylmorphine|(-)-Codeine|morphine 3-methyl ether|methylmorphine|7,8-didehydro-4,5alpha-epoxy-3-methoxy-17-methylmorphinan-6alpha-ol|codeina|3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6alpha-ol|Codicept|morphine-3-methyl ether|Codeine|Coducept|codeine|Codein 0 C18H21NO3 InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 OROGSEYTTFOCAN-DNJOTXNNSA-N 299.36420 299.15214 [H][C@]12C=C[C@H](O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45 CHEBI:23348|CHEBI:14006|CHEBI:3803 Beilstein:94996|Beilstein:5303198|PMID:23507688|Gmelin:232454|KEGG:C06174|PMID:24396053|Beilstein:5768734|PMID:24517264|DrugBank:DB00318|KNApSAcK:C00001837|PMID:24491926|Reaxys:94996|PMID:24176887|Drug_Central:725|CAS:76-57-3|Wikipedia:Codeine|PMID:24458010|PMID:2215478|PMID:24324229|PMID:9776433|PMID:24069665 chebi_ontology owl:Class CHEBI:57450 biolink:NamedThing 5(S)-HPETE(1-) Conjugate base of 5(S)-HPETE arising from deprotonation of the carboxylic acid function. chebi589dcat7 5(S)-HPETE anion|(5S)-hydroperoxy-(6E,8Z,11Z,14Z)-eicosatetraenoate|(5S,6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate -1 C20H31O4 InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 JNUUNUQHXIOFDA-JGKLHWIESA-M 335.45770 335.22278 CCCCC\C=C/C\C=C/C\C=C/C=C/[C@H](CCCC([O-])=O)OO HMDB:HMDB0011135 chebi_ontology owl:Class CHEBI:59720 biolink:NamedThing HPETE anion An anion arising from deprotonation of the carboxylic acid function of any mono-hydroperoxy (e)icosatetraenoic acid (HPETE) chebi589dcat7 HPETE anions|a hydroperoxyeicosatetraenoate -1 C20H31O4 335.45830 335.22223 chebi_ontology owl:Class CHEBI:166051 biolink:NamedThing Tyr-Val-Thr chebi589dcat7 (2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid 0 C18H27N3O6 InChI=1S/C18H27N3O6/c1-9(2)14(17(25)21-15(10(3)22)18(26)27)20-16(24)13(19)8-11-4-6-12(23)7-5-11/h4-7,9-10,13-15,22-23H,8,19H2,1-3H3,(H,20,24)(H,21,25)(H,26,27)/t10-,13+,14+,15+/m1/s1 ABSXSJZNRAQDDI-KJEVXHAQSA-N 381.429 381.18999 O=C(N[C@@H]([C@H](O)C)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(C)C chebi_ontology owl:Class CHEBI:53042 biolink:NamedThing undecaprenyl diphosphate A polyprenol diphosphate compound having eleven prenyl units with undefined stereochemistry about the double bonds. chebi589dcat7 3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl trihydrogen diphosphate 0 C55H92O7P2 InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58) NTXGVHCCXVHYCL-UHFFFAOYSA-N 927.26230 926.63183 [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C Beilstein:2407845 chebi_ontology owl:Class CHEBI:37531 biolink:NamedThing polyprenyl diphosphate chebi589dcat7 polyprenol diphosphate|polyprenol diphosphates C5H12O7P2(C5H8)n CHEBI:26200|CHEBI:8318|CHEBI:8307 KEGG:C05847 chebi_ontology owl:Class CHEBI:81164 biolink:NamedThing Metoxadiazone chebi589dcat7 0 C10H10N2O4 InChI=1S/C10H10N2O4/c1-14-8-6-4-3-5-7(8)12-10(13)16-9(11-12)15-2/h3-6H,1-2H3 LTMQQEMGRMBUSL-UHFFFAOYSA-N 222.19740 222.06406 COc1nn(-c2ccccc2OC)c(=O)o1 KEGG:C17532|CAS:60589-06-2|PPDB:2916 chebi_ontology owl:Class CHEBI:51683 biolink:NamedThing methoxybenzenes Any aromatic ether that consists of a benzene skeleton substituted with one or more methoxy groups. chebi589dcat7 methoxybenzene chebi_ontology owl:Class CHEBI:88219 biolink:NamedThing TTT-3002 An organic heterooctacyclic compound that is 1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of 3-amino-N,2-dimethyloxolane-3-carboxamide (the 2R,3R,5S product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1,5-dihydro-2H-pyrrol-2-one. chebi589dcat7 TTT3002|TTT 3002|(5R,6R,8S)-6-amino-N,5-dimethyl-13-oxo-5,6,7,8,14,15-hexahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-6-carboxamide 0 C27H23N5O3 InChI=1S/C27H23N5O3/c1-26-27(28,25(34)29-2)11-18(35-26)31-16-9-5-3-7-13(16)20-21-15(12-30-24(21)33)19-14-8-4-6-10-17(14)32(26)23(19)22(20)31/h3-10,18H,11-12,28H2,1-2H3,(H,29,34)(H,30,33)/t18-,26+,27-/m0/s1 DCAYZGCTSXLIHO-FYCNXDEQSA-N 465.504 465.18009 N12C=3C=4N(C=5C=CC=CC5C4C6=C(C3C7=C1C=CC=C7)C(NC6)=O)[C@@]8(O[C@]2(C[C@]8(N)C(=O)NC)[H])C PMID:24408321|PMID:25060518|PMID:23065705 chebi_ontology owl:Class CHEBI:74222 biolink:NamedThing gamma-lactam A lactam in which the amide bond is contained within a five-membered ring, which includes the amide nitrogen and the carbonyl carbon. chebi589dcat7 gamma-lactams chebi_ontology owl:Class CHEBI:132074 biolink:NamedThing N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]alaninate An N-acyl-L-alpha-amino acid anion that is the conjugate base of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. chebi589dcat7 N-[12-(S)-HPETE]-Ala(1-)|N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-L-alaninate|N-[12-(S)-HPETE]-alaninate|N-(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-eicosatetraenoyl-alanine|N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-eicosatetraenoyl]alaninate|(2S)-2-{[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino}propanoate|N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-eicosatetraenoyl]-L-alaninate -1 C23H36NO5 InChI=1S/C23H37NO5/c1-3-4-5-6-11-14-17-21(29-28)18-15-12-9-7-8-10-13-16-19-22(25)24-20(2)23(26)27/h8-12,14-15,18,20-21,28H,3-7,13,16-17,19H2,1-2H3,(H,24,25)(H,26,27)/p-1/b10-8-,12-9-,14-11-,18-15+/t20-,21-/m0/s1 HEDNIHSKHKFUON-RTYQQCFVSA-M 406.537 406.25990 C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)N[C@H](C([O-])=O)C PMID:17493578 chebi_ontology owl:Class CHEBI:59874 biolink:NamedThing N-acyl-L-alpha-amino acid anion A carboxylic acid anion that is the conjugate base of an N-acyl-L-alpha-amino acid arising from deprotonation of the C-1 carboxy group. chebi589dcat7 an N-acyl-L-amino acid|N-acyl-L-alpha-amino acid(1-) -1 C3H2NO3R2 100.05290 100.00347 [O-]C(=O)[C@H]([*])NC([*])=O chebi_ontology owl:Class CHEBI:132467 biolink:NamedThing 2beta-methylhop-17(21)-ene A triterpenoid that consists of hop-17(21)-ene carrying an additional methyl substituent at the 2beta-position. chebi589dcat7 2-methylhop-17(21)-ene|2beta-methylhop-17(21)-ene|(2beta)-2-methylhop-17(21)-ene 0 C31H52 InChI=1S/C31H52/c1-20(2)22-12-15-28(6)23(22)13-16-30(8)25(28)10-11-26-29(7)19-21(3)18-27(4,5)24(29)14-17-31(26,30)9/h20-21,24-26H,10-19H2,1-9H3/t21-,24+,25-,26-,28+,29+,30-,31-/m1/s1 ONQNHFFIXHEQPK-PGVSLFDPSA-N 424.746 424.40690 C1[C@@H](CC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@@](CC3)([H])[C@]5(CCC(=C5CC4)C(C)C)C)C)C)[H])C)[H])(C)C)C PMID:24888970 chebi_ontology owl:Class CHEBI:51963 biolink:NamedThing hopanoid A triterpenoid based on a hopane skeleton. chebi589dcat7 Hopanoid|hopanoids CHEBI:5761|CHEBI:24620 Wikipedia:Hopanoids|KEGG:C06084 chebi_ontology owl:Class CHEBI:57422 biolink:NamedThing (2R,3S)-2,3-dimethylmalate(2-) Dicarboxylate anion of (2R,3S)-2,3-dimethylmalic acid. chebi589dcat7 (2R,3S)-2-hydroxy-2,3-dimethylbutanedioate|(2R,3S)-2-hydroxy-2,3-dimethylsuccinate|(2R,3S)-2,3-dimethylmalate -2 C6H8O5 InChI=1S/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)/p-2/t3-,6-/m1/s1 WTIIULQJLZEHGZ-AWFVSMACSA-L 160.12470 160.03717 C[C@H](C([O-])=O)[C@@](C)(O)C([O-])=O MetaCyc:CPD-61 chebi_ontology owl:Class CHEBI:28965 biolink:NamedThing dicarboxylic acid dianion A carboxylic acid dianion obtained by deprotonation of both carboxy groups of any dicarboxylic acid. chebi589dcat7 a dicarboxylate|dicarboxylate|dicarboxylic acid dianion|dicarboxylic acid dianions|dicarboxylates -2 C2O4R 88.019 87.97966 [O-]C(=O)[*]C([O-])=O CHEBI:23689|CHEBI:38711|CHEBI:23688|CHEBI:13632 chebi_ontology owl:Class CHEBI:109574 biolink:NamedThing 4-(1,3-benzothiazol-2-yl)-5-[4-(N-methylanilino)-3-nitrophenyl]-4-pentenoic acid chebi589dcat7 0 C25H21N3O4S InChI=1S/C25H21N3O4S/c1-27(19-7-3-2-4-8-19)21-13-11-17(16-22(21)28(31)32)15-18(12-14-24(29)30)25-26-20-9-5-6-10-23(20)33-25/h2-11,13,15-16H,12,14H2,1H3,(H,29,30) XQILZURWAUDZSB-UHFFFAOYSA-N 459.519 459.12528 CN(C1=CC=CC=C1)C2=C(C=C(C=C2)C=C(CCC(=O)O)C3=NC4=CC=CC=C4S3)[N+](=O)[O-] LINCS:LSM-21002 chebi_ontology owl:Class CHEBI:103879 biolink:NamedThing 1-[3-(4-nitrophenyl)-5,6-dihydroimidazo[2,1-b]thiazol-7-ium-7-yl]ethanone chebi589dcat7 +1 C13H12N3O3S InChI=1S/C13H12N3O3S/c1-9(17)14-6-7-15-12(8-20-13(14)15)10-2-4-11(5-3-10)16(18)19/h2-5,8H,6-7H2,1H3/q+1 ICMZPORYJMYECY-UHFFFAOYSA-N 290.319 290.05939 CC(=O)[N+]1=C2N(CC1)C(=CS2)C3=CC=C(C=C3)[N+](=O)[O-] LINCS:LSM-15232 chebi_ontology owl:Class CHEBI:169881 biolink:NamedThing Pelargonidin 3-rutinoside-7-(6-(p-hydroxybenzoyl)glucoside) chebi589dcat7 [(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-7-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate +1 C40H45O21 InChI=1S/C40H44O21/c1-15-27(44)30(47)33(50)38(56-15)55-14-26-29(46)32(49)35(52)40(61-26)59-24-12-21-22(43)10-20(11-23(21)58-36(24)16-2-6-18(41)7-3-16)57-39-34(51)31(48)28(45)25(60-39)13-54-37(53)17-4-8-19(42)9-5-17/h2-12,15,25-35,38-40,44-52H,13-14H2,1H3,(H2-,41,42,43,53)/p+1/t15?,25?,26?,27-,28+,29+,30?,31-,32-,33-,34?,35?,38+,39+,40+/m0/s1 ITPPMHAGKJUWHT-XAZRYUQHSA-O 861.778 861.24478 O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3C([O+]=C2C4=CC=C(O)C=C4)=CC(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)C6=CC=C(O)C=C6)=CC3O)CO[C@@H]7OC([C@H](O)C(O)[C@@H]7O)C LIPID_MAPS_instance:LMPK12010082|Chemspider:24842129 chebi_ontology owl:Class CHEBI:71583 biolink:NamedThing anthocyanidin glycoside Any anthocyanidin cation having one or more glycosyl residues attached at unspecified positions. chebi589dcat7 anthocyanidin glycosides chebi_ontology owl:Class CHEBI:163035 biolink:NamedThing Glu-Leu-Leu chebi589dcat7 (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid 0 C17H31N3O6 InChI=1S/C17H31N3O6/c1-9(2)7-12(19-15(23)11(18)5-6-14(21)22)16(24)20-13(17(25)26)8-10(3)4/h9-13H,5-8,18H2,1-4H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/t11-,12-,13-/m0/s1 MWMJCGBSIORNCD-AVGNSLFASA-N 373.450 373.22129 O=C(N[C@@H](CC(C)C)C(O)=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)CC(C)C chebi_ontology owl:Class CHEBI:165036 biolink:NamedThing Tyr-Gln-Cys chebi589dcat7 (2R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-sulanylpropanoic acid 0 C17H24N4O6S InChI=1S/C17H24N4O6S/c18-11(7-9-1-3-10(22)4-2-9)15(24)20-12(5-6-14(19)23)16(25)21-13(8-28)17(26)27/h1-4,11-13,22,28H,5-8,18H2,(H2,19,23)(H,20,24)(H,21,25)(H,26,27)/t11-,12-,13-/m0/s1 CWQZAUYFWRLITN-AVGNSLFASA-N 412.460 412.14166 SC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CCC(=O)N)C(O)=O chebi_ontology owl:Class CHEBI:53438 biolink:NamedThing iron(3+) sulfate A compound of iron and sulfate in which the ratio of iron(3+) to sulfate ions is 3:2. chebi589dcat7 iron(III) sulfate(VI)|Ferric sesquisulfate|Diiron tris(sulphate)|Iron(III) sulfate|Ferric persulfate|Iron sesquisulfate|Iron persulfate|iron(3+) sulfate|Diiron trisulfate|Iron tersulfate|iron(III) sulfate|Ferric sulfate|Ferric tersulfate 0 Fe2O12S3 InChI=1S/2Fe.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6 RUTXIHLAWFEWGM-UHFFFAOYSA-H 399.87800 399.72506 [Fe+3].[Fe+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O CAS:10028-22-5|Wikipedia:Iron(III)_sulfate|Reaxys:11343142|PMID:7615984|Gmelin:20284 chebi_ontology owl:Class CHEBI:24873 biolink:NamedThing iron molecular entity chebi589dcat7 iron compounds|iron molecular entities|iron molecular entity chebi_ontology owl:Class CHEBI:144518 biolink:NamedThing dihydroxycinnamic acid acetylhexose hexoside A dihydroxycinnamic acid acetylhexoside where the acid group is esterified with an acetylhexose group. chebi589dcat7 0 C23H30O15 0.0 0.0 chebi_ontology owl:Class CHEBI:99556 biolink:NamedThing 3-chloro-N-[(2S)-1-hydroxypropan-2-yl]-N-[(2R,3R)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]benzenesulfonamide chebi589dcat7 0 C23H33ClN2O6S2 InChI=1S/C23H33ClN2O6S2/c1-17-9-11-21(12-10-17)33(28,29)25(4)15-23(32-5)18(2)14-26(19(3)16-27)34(30,31)22-8-6-7-20(24)13-22/h6-13,18-19,23,27H,14-16H2,1-5H3/t18-,19+,23+/m1/s1 FYUSSFRUYFLLAK-MSYCTHLASA-N 533.104 532.14686 CC1=CC=C(C=C1)S(=O)(=O)N(C)C[C@@H]([C@H](C)CN([C@@H](C)CO)S(=O)(=O)C2=CC(=CC=C2)Cl)OC LINCS:LSM-10935 chebi_ontology owl:Class CHEBI:130681 biolink:NamedThing (6S,7S,8R)-8-(hydroxymethyl)-7-[4-(4-methoxyphenyl)phenyl]-4-[1-oxo-2-(2-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one chebi589dcat7 0 C27H27N3O4 InChI=1S/C27H27N3O4/c1-34-22-11-9-19(10-12-22)18-5-7-20(8-6-18)27-23-15-29(16-26(33)30(23)24(27)17-31)25(32)14-21-4-2-3-13-28-21/h2-13,23-24,27,31H,14-17H2,1H3/t23-,24+,27+/m1/s1 DFATUARXDJAGGJ-DXBVXKBHSA-N 457.522 457.20016 COC1=CC=C(C=C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CC=CC=N5 LINCS:LSM-42230 chebi_ontology owl:Class CHEBI:22888 biolink:NamedThing biphenyls Benzenoid aromatic compounds containing two phenyl or substituted-phenyl groups which are joined together by a single bond. chebi589dcat7 chebi_ontology owl:Class CHEBI:138839 biolink:NamedThing CAY10397 A member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at position 4 by an ethoxycarbonyl group, while the other is substituted by a carboxymethyl group at position 3 and a hydroxy group at position 4. It is a potent and selective inhibitor of 15-hydroxyprostaglandin dehydrogenase (15-hydroxy-PGDH). chebi589dcat7 CK47A|(5-{(E)-[4-(ethoxycarbonyl)phenyl]diazenyl}-2-hydroxyphenyl)acetic acid 0 C17H16N2O5 InChI=1S/C17H16N2O5/c1-2-24-17(23)11-3-5-13(6-4-11)18-19-14-7-8-15(20)12(9-14)10-16(21)22/h3-9,20H,2,10H2,1H3,(H,21,22)/b19-18+ YYBSDOZYJSGLTH-VHEBQXMUSA-N 328.320 328.10592 OC1=C(C=C(/N=N/C2=CC=C(C(OCC)=O)C=C2)C=C1)CC(=O)O PMID:19535459|Reaxys:6873654|CAS:78028-01-0|PMID:21916491|PMID:21072165|Pubchem:329775130 chebi_ontology owl:Class CHEBI:126990 biolink:NamedThing (6S,7S,8S)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-N-(4-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide chebi589dcat7 0 C26H29N3O4 InChI=1S/C26H29N3O4/c1-33-21-12-10-20(11-13-21)27-26(32)28-14-22-25(23(16-30)29(22)24(31)15-28)19-8-6-18(7-9-19)17-4-2-3-5-17/h4,6-13,22-23,25,30H,2-3,5,14-16H2,1H3,(H,27,32)/t22-,23-,25+/m1/s1 IPPKAUYPGZFFKS-OYRHQHFDSA-N 447.527 447.21581 COC1=CC=C(C=C1)NC(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCC5 LINCS:LSM-38553 chebi_ontology owl:Class CHEBI:151246 biolink:NamedThing (2S,4S,5R,6R)-5-Acetamido-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-4-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid chebi589dcat7 6-deoxy-alpha-L-galacto-hexopyranosyl-(1->2)-[alpha-D-galacto-hexopyranosyl-(1->3)]-beta-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galacto-hexopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)]-beta-D-galacto-hexopyranosyl-(1->4)-D-gluco-hexopyranose|WURCS=2.0/6,7,6/[a2122h-1x_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][a2112h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5][a2112h-1a_1-5]/1-2-3-4-2-5-6/a4-b1_b3-c2_b4-d1_d3-e1_e2-f1_e3-g1|Fuc(a1-2)[Gal(a1-3)]Gal(b1-3)GalNAc(b1-4)[NeuAc(a2-3)]Gal(b1-4)Glc 0 C49H82N2O38 InChI=1S/C49H82N2O38/c1-11-23(62)28(67)32(71)44(77-11)87-41-39(86-45-33(72)29(68)25(64)16(6-53)80-45)27(66)18(8-55)81-47(41)85-37-22(51-13(3)59)43(79-17(7-54)26(37)65)84-36-20(10-57)82-46(83-35-19(9-56)78-42(74)31(70)30(35)69)34(73)40(36)89-49(48(75)76)4-14(60)21(50-12(2)58)38(88-49)24(63)15(61)5-52/h11,14-47,52-57,60-74H,4-10H2,1-3H3,(H,50,58)(H,51,59)(H,75,76)/t11-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28+,29-,30+,31+,32-,33+,34+,35+,36-,37+,38+,39-,40+,41+,42?,43-,44-,45+,46-,47-,49-/m0/s1 DCCFUEHJXPYLFV-CSTHTBTASA-N 1307.171 1306.45456 O([C@@H]1[C@H](O[C@]2(O[C@H]([C@H](NC(=O)C)[C@@H](O)C2)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O)[C@@H]4O[C@@H]([C@H](O)[C@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O[C@H]6O[C@@H]([C@H](O)[C@H](O)[C@H]6O)CO)[C@H]5O[C@@H]7O[C@H]([C@@H](O)[C@@H](O)[C@@H]7O)C)CO)[C@H]4NC(=O)C)CO GlyTouCan:G46884IT|GlyGen:G46884IT chebi_ontology owl:Class CHEBI:25508 biolink:NamedThing neuraminic acids chebi589dcat7 chebi_ontology owl:Class CHEBI:101799 biolink:NamedThing 2-[(2R,4aR,12aS)-8-[[(2-fluorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester chebi589dcat7 0 C24H25FN2O6 InChI=1S/C24H25FN2O6/c1-27-19-9-8-15(12-22(28)31-2)33-21(19)13-32-20-10-7-14(11-17(20)24(27)30)26-23(29)16-5-3-4-6-18(16)25/h3-7,10-11,15,19,21H,8-9,12-13H2,1-2H3,(H,26,29)/t15-,19-,21-/m1/s1 QVBIDJFZXMTPPC-QFIXIFRTSA-N 456.464 456.16966 CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)OC LINCS:LSM-13161 chebi_ontology owl:Class CHEBI:36586 biolink:NamedThing carbonyl compound Any compound containing the carbonyl group, C=O. The term is commonly used in the restricted sense of aldehydes and ketones, although it actually includes carboxylic acids and derivatives. chebi589dcat7 carbonyl compounds chebi_ontology owl:Class CHEBI:141382 biolink:NamedThing ekatetrone An organic heterotetracyclic compound that is 1,8-dihydroxy-9,10-anthraquinone which is substituted at position 2 and 3 by 3-amino-1-hydroxy-3-oxopropyl and carboxymethyl groups, respectively, in which the hydroxy group beta- to the carboxamide has undergone formal condensation with the carboxy group to give the corresponding delta-lactone. Isolated from various strains of Kitasatospora aureofaciens (Streptomyces aureofaciens), it inhibits the growth of Ehrlich ascites carcinoma in vitro. chebi589dcat7 (+)-ekatetrone|(+)-2-(10,12-dihydroxy-3,6,11-trioxo-3,4,6,11-tetrahydro-1H-naphtho[2,3-g]isochromen-1-yl)acetamide|1,8-dihydroxy-2-(1'-hydroxy-2'-carbamoyl)ethyl-9,10-anthraquinone-3-acetic acid lactone 0 C19H13NO7 InChI=1S/C19H13NO7/c20-12(22)6-11-14-7(5-13(23)27-11)4-9-16(18(14)25)19(26)15-8(17(9)24)2-1-3-10(15)21/h1-4,11,21,25H,5-6H2,(H2,20,22) QZENCFIHIPLZMU-UHFFFAOYSA-N 367.310 367.06920 C=1C2=C(C(=CC1)O)C(C3=C(C2=O)C=C4C(=C3O)C(OC(C4)=O)CC(N)=O)=O CAS:12794-19-3|PMID:101502|PMID:101501 chebi_ontology owl:Class CHEBI:2505 biolink:NamedThing 8,9-dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1 A member of the class of aflatoxins that is 8,9-dihydro-9-hydroxyaflatoxin B1 having an S-glutathionyl moiety attached at position 8. chebi589dcat7 Afb1-gsh conjugate|aflatoxin B1 exo-8,9-epoxide-GSH|Afb(1)-gsh|L-gamma-glutamyl-S-{(6aS,8S,9R,9aR)-9-hydroxy-4-methoxy-1,11-dioxo-1,2,3,6a,8,9,9a,11-octahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-8-yl}-L-cysteinylglycine|Aflatoxin B1exo-8,9-epoxide-GSH|8,9-Dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1 0 C27H29N3O13S InChI=1S/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(31)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)34)30-15(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)/t10-,11-,20+,21+,26-,27-/m0/s1 LYDBAPNRLUDIAS-GPQHGYBDSA-N 635.59758 635.14211 [H][C@]12O[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@H](O)[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12 CAS:68385-50-2|PMID:6411367|PMID:3933841|KEGG:C11278|HMDB:HMDB0060431|LIPID_MAPS_instance:LMPK10000005 chebi_ontology owl:Class CHEBI:67415 biolink:NamedThing (2S,3R,4S)-3a-[(beta-D-glucopyranosyl)oxy]lyoniresinol chebi589dcat7 [(1S,2R,3S)-7-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydro-2-naphthalenyl]methyl beta-D-glucopyranoside 0 C28H38O13 InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14-,15+,19-,20-,23-,25+,26-,28-/m1/s1 PQQRNPDHSJDAGV-OWOXCGBSSA-N 582.59350 582.23124 COc1cc(cc(OC)c1O)[C@@H]1[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)Cc2cc(OC)c(O)c(OC)c12 PMID:21500777 chebi_ontology owl:Class CHEBI:25036 biolink:NamedThing lignan Any phenylpropanoid derived from phenylalanine via dimerization of substituted cinnamic alcohols, known as monolignols, to a dibenzylbutane skeleton. Note that while individual members of the class have names ending ...lignane, ...lignene, ...lignadiene, etc., the class names lignan, neolignan, etc., do not end with an "e". chebi589dcat7 lignan|lignans CHEBI:25035 chebi_ontology owl:Class CHEBI:331697 biolink:NamedThing atomoxetine hydrochloride The hydrochloride salt of atomoxetine. chebi589dcat7 Tomoxetine hydrochloride|(R)-(-)-Tomoxetine hydrochloride|(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine hydrochloride|tomoxetine|Atomoxetine HCl|(R)-Tomoxetine hydrochloride|(-)-N-Methyl-3-phenyl-3-(o-tolyloxy)propylamine hydrochloride|atomoxetine 0 C17H22ClNO InChI=1S/C17H21NO.ClH/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15;/h3-11,17-18H,12-13H2,1-2H3;1H/t17-;/m1./s1 LUCXVPAZUDVVBT-UNTBIKODSA-N 291.81600 291.13899 Cl.CNCC[C@@H](Oc1ccccc1C)c1ccccc1 KEGG:D02574|DrugBank:DB00289|Beilstein:5318974|CAS:82248-59-7 chebi_ontology owl:Class CHEBI:79521 biolink:NamedThing 17beta-(1H-Imidazol-4-yl)androst-5-en-3beta-ol chebi589dcat7 0 C22H32N2O InChI=1S/C22H32N2O/c1-21-9-7-15(25)11-14(21)3-4-16-17-5-6-19(20-12-23-13-24-20)22(17,2)10-8-18(16)21/h3,12-13,15-19,25H,4-11H2,1-2H3,(H,23,24)/t15-,16-,17-,18-,19+,21-,22-/m0/s1 BBUJYEQSYYZBDG-SPHVDITISA-N 340.50230 340.25146 C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2c1c[nH]cn1 KEGG:C14998|CAS:6626-60-4 chebi_ontology owl:Class CHEBI:95645 biolink:NamedThing (8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one chebi589dcat7 0 C29H39N5O3 InChI=1S/C29H39N5O3/c1-22-16-34(23(2)20-35)29(36)10-7-15-33-18-27(30-31-33)21-37-28(22)19-32(3)17-24-11-13-26(14-12-24)25-8-5-4-6-9-25/h4-6,8-9,11-14,18,22-23,28,35H,7,10,15-17,19-21H2,1-3H3/t22-,23-,28-/m1/s1 PZMMCWSZGDQDET-MVOZIGHISA-N 505.653 505.30529 C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)N=N2)[C@H](C)CO LINCS:LSM-7024 chebi_ontology owl:Class CHEBI:127466 biolink:NamedThing 1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea chebi589dcat7 0 C34H48N4O7 InChI=1S/C34H48N4O7/c1-22-17-38(23(2)20-39)33(40)28-15-26(35-34(41)36-27-11-13-30-31(16-27)44-21-43-30)10-12-29(28)45-24(3)7-5-6-14-42-32(22)19-37(4)18-25-8-9-25/h10-13,15-16,22-25,32,39H,5-9,14,17-21H2,1-4H3,(H2,35,36,41)/t22-,23+,24-,32-/m0/s1 HYEFXMLKRFQNEN-DWLUSBQNSA-N 624.769 624.35230 C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5CC5 LINCS:LSM-39024 chebi_ontology owl:Class CHEBI:32464 biolink:NamedThing L-aspartoyl group chebi589dcat7 (2S)-2-aminobutanedioyl|L-aspartoyl 0 C4H5NO2 99.08804 99.03203 C(*)(=O)[C@@H](N)CC(*)=O chebi_ontology owl:Class CHEBI:22663 biolink:NamedThing aspartoyl group chebi589dcat7 2-aminobutanedioyl|aspartoyl 0 C4H5NO2 99.08804 99.03203 NC(C(*)=O)CC(*)=O chebi_ontology owl:Class CHEBI:141392 biolink:NamedThing alpha-D-talopyranose D-Talopyranose having alpha-configuration at the anomeric centre. chebi589dcat7 alpha-D-talose|(2S,3S,4S,5R,6R)-6-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetrol|alpha-D-talopyranose|WURCS=2.0/1,1,0/[a1112h-1a_1-5]/1/ 0 C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6+/m1/s1 WQZGKKKJIJFFOK-URLGYRAOSA-N 180.156 180.06339 O1[C@@H]([C@H](O)[C@H](O)[C@H](O)[C@H]1O)CO GlyTouCan:G56354FT|PMID:17049912|PMID:10819976|CAS:7282-81-7|MetaCyc:Alpha-D-Talose|GlyGen:G56354FT chebi_ontology owl:Class CHEBI:68462 biolink:NamedThing D-talopyranose D-Talose in its pyranose ring form. chebi589dcat7 WURCS=2.0/1,1,0/[a1112h-1x_1-5]/1/|D-talopyranose|D-talo-Hexose 0 C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6?/m1/s1 WQZGKKKJIJFFOK-WHZQZERISA-N 180.15590 180.06339 OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O CAS:2595-98-4|Wikipedia:Talose|PMID:18539029|Reaxys:6174838|KEGG:C06467|GlyGen:G05946XD|GlyTouCan:G05946XD chebi_ontology owl:Class CHEBI:68574 biolink:NamedThing indacaterol(1+) An organic cation that is the conjugate acid of indacaterol, obtained by protonation of the secondary amino group. chebi589dcat7 indacaterol cation|5,6-diethyl-N-[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl]indan-2-aminium +1 C24H29N2O3 InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/p+1/t22-/m0/s1 QZZUEBNBZAPZLX-QFIPXVFZSA-O 393.49870 393.21727 CCc1cc2CC(Cc2cc1CC)[NH2+]C[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 chebi_ontology owl:Class CHEBI:164288 biolink:NamedThing His-Asn-Leu chebi589dcat7 (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid 0 C16H26N6O5 InChI=1S/C16H26N6O5/c1-8(2)3-12(16(26)27)22-15(25)11(5-13(18)23)21-14(24)10(17)4-9-6-19-7-20-9/h6-8,10-12H,3-5,17H2,1-2H3,(H2,18,23)(H,19,20)(H,21,24)(H,22,25)(H,26,27)/t10-,11-,12-/m0/s1 JWTKVPMQCCRPQY-SRVKXCTJSA-N 382.421 382.19647 O=C(N[C@@H](CC(C)C)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC=1NC=NC1)CC(=O)N chebi_ontology owl:Class CHEBI:25370 biolink:NamedThing molybdenum molecular entity chebi589dcat7 molybdenum compounds|molybdenum molecular entities chebi_ontology owl:Class CHEBI:33741 biolink:NamedThing chromium group molecular entity chebi589dcat7 chromium group molecular entity|chromium group molecular entities chebi_ontology owl:Class CHEBI:120144 biolink:NamedThing 4-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(2-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]benzamide chebi589dcat7 0 C22H24FN5O3 InChI=1S/C22H24FN5O3/c23-16-6-4-15(5-7-16)22(30)25-19-9-8-17(31-21(19)14-29)10-12-28-13-20(26-27-28)18-3-1-2-11-24-18/h1-7,11,13,17,19,21,29H,8-10,12,14H2,(H,25,30)/t17-,19+,21+/m0/s1 JEWVOUSHTDFCPR-FBBABVLZSA-N 425.457 425.18632 C1C[C@H]([C@H](O[C@@H]1CCN2C=C(N=N2)C3=CC=CC=N3)CO)NC(=O)C4=CC=C(C=C4)F LINCS:LSM-31587 chebi_ontology owl:Class CHEBI:145057 biolink:NamedThing alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d18:1(4E)) chebi589dcat7 alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-ceramide(d18:1(4E))|a neolactoside VIII(3)-alpha-Gal,VI(6),IV(6)-[Gal-alpha-(1->3)-Gal-beta-(1->4)-GlcNAc]2-nLc8Cer(d18:1(4E))|glycolipid pentadecasaccharide BI-2(d18:1(4E))|alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-sphing-4-enine|alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine 0 C119H201N6O78R 2963.867 2962.19462 O(C[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)NC(=O)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O[C@H]%11[C@@H]([C@H]([C@H]([C@H](O%11)CO)O)O[C@@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O)O)O)O)NC(=O)C)O)O[C@H]%13[C@@H]([C@H]([C@@H]([C@H](O%13)CO)O[C@H]%14[C@@H]([C@H]([C@H]([C@H](O%14)CO)O)O[C@@H]%15[C@@H]([C@H]([C@H]([C@H](O%15)CO)O)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O PMID:3857231 chebi_ontology owl:Class CHEBI:145056 biolink:NamedThing alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide chebi589dcat7 a neolactoside VIII(3)-alpha-Gal,VI(6),IV(6)-[Gal-alpha-(1->3)-Gal-beta-(1->4)-GlcNAc]2-nLc8Cer|alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-ceramide|glycolipid pentadecasaccharide BI-2 0 C104H172N6O78R2 2754.476 2752.96769 O(C[C@@H]([C@@H](*)O)NC(=O)*)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)NC(=O)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O[C@H]%11[C@@H]([C@H]([C@H]([C@H](O%11)CO)O)O[C@@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O)O)O)O)NC(=O)C)O)O[C@H]%13[C@@H]([C@H]([C@@H]([C@H](O%13)CO)O[C@H]%14[C@@H]([C@H]([C@H]([C@H](O%14)CO)O)O[C@@H]%15[C@@H]([C@H]([C@H]([C@H](O%15)CO)O)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O PMID:3857231 chebi_ontology owl:Class CHEBI:122364 biolink:NamedThing N-[2-[(2R,5S,6R)-5-[[cyclohexyl(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-4-fluorobenzamide chebi589dcat7 0 C22H31FN2O4 InChI=1S/C22H31FN2O4/c23-17-8-6-16(7-9-17)21(27)24-13-12-18-10-11-19(20(14-26)29-18)25-22(28)15-4-2-1-3-5-15/h6-9,15,18-20,26H,1-5,10-14H2,(H,24,27)(H,25,28)/t18-,19+,20+/m1/s1 UXWKWPDPCRHNPI-AABGKKOBSA-N 406.492 406.22679 C1CCC(CC1)C(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)C3=CC=C(C=C3)F LINCS:LSM-33807 chebi_ontology owl:Class CHEBI:145104 biolink:NamedThing viguilenin An organic heterocricyclic compound and germacranolide with formula C20H30O7 isolated from Viguiera linearis. chebi589dcat7 (1S,2S,4R,8S,9R,11S,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylene-6-oxo-5,14-dioxatricyclo[9.2.1.0(4,8)]tetradecan-9-yl 2-methylbutanoate 0 C20H30O7 InChI=1S/C20H30O7/c1-6-10(2)17(22)26-14-8-19(5)15(21)9-20(24,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h10-11,13-16,21,24H,4,6-9H2,1-3,5H3/t10?,11-,13+,14+,15-,16-,19-,20-/m0/s1 CSYYHGVTSAUQEW-TWMZRSPISA-N 382.453 382.19915 [C@]12([C@H](C[C@@]([C@H](C[C@H]3OC(C([C@@H]3[C@@H](C1)OC(=O)C(C)CC)=C)=O)C)(O2)O)O)C CAS:76627-97-9|KNApSAcK:C00012155 chebi_ontology owl:Class CHEBI:72790 biolink:NamedThing hydroxydocosahexaenoic acid A long-chain polyunsaturated fatty acid that is any docosahexaenoic acid bearing a single hydroxy substituent. An oxidation product of docosahexaenoic acid metabolism. chebi589dcat7 hydroxydocosahexaenoic acids|hydroxydocosahexaenoic acid|hydroxy DHA 0 C22H32O3 344.48770 344.23514 CHEBI:139238 chebi_ontology owl:Class CHEBI:126637 biolink:NamedThing 1-[(1S)-1'-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-1-propanone chebi589dcat7 0 C28H34ClN3O3 InChI=1S/C28H34ClN3O3/c1-4-25(34)32-18-28(11-13-31(14-12-28)16-19-5-7-20(29)8-6-19)26-22-10-9-21(35-3)15-23(22)30(2)27(26)24(32)17-33/h5-10,15,24,33H,4,11-14,16-18H2,1-3H3/t24-/m1/s1 XDANQGKQJDFUGD-XMMPIXPASA-N 496.042 495.22887 CCC(=O)N1CC2(CCN(CC2)CC3=CC=C(C=C3)Cl)C4=C([C@H]1CO)N(C5=C4C=CC(=C5)OC)C LINCS:LSM-38200 chebi_ontology owl:Class CHEBI:134617 biolink:NamedThing epoxystearic acid An epoxy fatty acid consisting of stearic (octadecanoic) acid with a single epoxide in an unspecified position. chebi589dcat7 epoxyoctadecanoic acids|epoxystearic acids|epoxyoctadecanoic acid 0 C18H34O3 298.461 298.25079 *C1C(*C(=O)O)O1 chebi_ontology owl:Class CHEBI:170825 biolink:NamedThing PE(20:4(8Z,11Z,14Z,17Z)/20:0) chebi589dcat7 [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] icosanoate 0 C45H82NO8P InChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,43H,3-4,6,8-10,12,14-16,18,20-22,24,26-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,25-23-/t43-/m1/s1 QIMXBAASHOXOCT-PUMRHJMJSA-N 796.124 795.57781 P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(OCCN)(O)=O HMDB:HMDB0009427|Chemspider:24768878 chebi_ontology owl:Class CHEBI:64674 biolink:NamedThing 1,2-diacyl-sn-glycero-3-phosphoethanolamine An optically active form of phosphatidylethanolamine having R-configuration. chebi589dcat7 (2R)-1,2-diacylglycero-3-phosphoethanolamine 0 C7H12NO8P 269.146 269.03005 O(P(=O)(OCCN)O)C[C@H](OC(*)=O)COC(*)=O chebi_ontology owl:Class CHEBI:112130 biolink:NamedThing 1-(4-chlorophenyl)-3-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea chebi589dcat7 0 C25H33ClN4O4 InChI=1S/C25H33ClN4O4/c1-16-13-29(3)17(2)15-34-22-11-10-20(12-21(22)24(31)30(4)14-23(16)33-5)28-25(32)27-19-8-6-18(26)7-9-19/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17-,23+/m1/s1 UTSKQZKBDSTIJA-QZMQVMSPSA-N 489.008 488.21903 C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C LINCS:LSM-23542 chebi_ontology owl:Class CHEBI:51077 biolink:NamedThing methyl 13-sophorosyloxydocosanoate chebi589dcat7 methyl 13-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]docosanoate 0 C35H66O13 InChI=1S/C35H66O13/c1-3-4-5-6-10-13-16-19-24(20-17-14-11-8-7-9-12-15-18-21-27(38)44-2)45-35-33(31(42)29(40)26(23-37)47-35)48-34-32(43)30(41)28(39)25(22-36)46-34/h24-26,28-37,39-43H,3-23H2,1-2H3/t24?,25-,26-,28-,29-,30+,31+,32-,33-,34+,35-/m1/s1 NKQRPULMZRZDJA-IPORWCFUSA-N 694.89074 694.45034 CCCCCCCCCC(CCCCCCCCCCCC(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O Beilstein:1278128 chebi_ontology owl:Class CHEBI:95648 biolink:NamedThing N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide chebi589dcat7 0 C23H35N5O5S InChI=1S/C23H35N5O5S/c1-17-7-9-21(10-8-17)34(31,32)26(4)14-22-18(2)13-27(19(3)15-29)23(30)6-5-11-28-20(16-33-22)12-24-25-28/h7-10,12,18-19,22,29H,5-6,11,13-16H2,1-4H3/t18-,19+,22-/m0/s1 PBQVTRJHSYIUGU-JQVVWYNYSA-N 493.621 493.23589 C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO LINCS:LSM-7027 chebi_ontology owl:Class CHEBI:116785 biolink:NamedThing 2-(2,4-dichlorophenyl)-3-(phenylmethyl)-1,2-dihydroquinazolin-4-one chebi589dcat7 0 C21H16Cl2N2O InChI=1S/C21H16Cl2N2O/c22-15-10-11-16(18(23)12-15)20-24-19-9-5-4-8-17(19)21(26)25(20)13-14-6-2-1-3-7-14/h1-12,20,24H,13H2 JXYJXIFBZNKALM-UHFFFAOYSA-N 383.271 382.06397 C1=CC=C(C=C1)CN2C(NC3=CC=CC=C3C2=O)C4=C(C=C(C=C4)Cl)Cl LINCS:LSM-28237 chebi_ontology owl:Class CHEBI:52461 biolink:NamedThing elisabethatriene chebi589dcat7 (1R,4S,4aR)-4-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-7-methylidene-1,2,3,4,4a,5,6,7-octahydronaphthalene|elisabethatriene 0 C20H32 InChI=1S/C20H32/c1-14(2)7-6-8-16(4)19-12-10-17(5)18-11-9-15(3)13-20(18)19/h7,13,16-19H,3,6,8-12H2,1-2,4-5H3/t16-,17-,18+,19+/m0/s1 DTMNMDQQDKQKIE-INDMIFKZSA-N 272.46810 272.25040 [H][C@@]1(CC[C@H](C)[C@@]2([H])CCC(=C)C=C12)[C@@H](C)CCC=C(C)C Beilstein:8710669 chebi_ontology owl:Class CHEBI:138397 biolink:NamedThing octahydronaphthalenes Any carbobycyclic compound that is an octahydronaphthalene or a compound obtained from an octahydronaphthalene by formal substitution of one or more hydrogens. chebi589dcat7 chebi_ontology owl:Class CHEBI:28775 biolink:NamedThing hesperidin A disaccharide derivative that consists of hesperetin substituted by a 6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. chebi589dcat7 (S)-(-)-hesperidin|Hesperidin|(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside|Hesperetin 7-O-rutinoside|Cirantin|Ciratin|(2S)-hesperidin|Hesperidoside 0 C28H34O15 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 QUQPHWDTPGMPEX-QJBIFVCTSA-N 610.56056 610.18977 COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1 CHEBI:5682|CHEBI:24530 HMDB:HMDB0003265|LINCS:LSM-2858|KNApSAcK:C00000970|Wikipedia:Hesperidin|Reaxys:75140|CAS:520-26-3|KEGG:C09755|DrugBank:DB04703|MetaCyc:CPD-7075|KEGG:D01038|Beilstein:75140 chebi_ontology owl:Class CHEBI:136754 biolink:NamedThing 5-phospho-L-arabinonic acid An arabinonic acid derivative that is L-arabinonic acid carrying a single phospho substituent at position 5. chebi589dcat7 5-O-phosphono-L-arabinonic acid 0 C5H11O9P InChI=1S/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/t2-,3-,4+/m0/s1 HNECGPFIYSOYHF-YVZJFKFKSA-N 246.109 246.01407 O(C[C@@H]([C@@H]([C@H](C(O)=O)O)O)O)P(O)(=O)O PMID:24955762 chebi_ontology owl:Class CHEBI:33447 biolink:NamedThing phospho sugar Any monosaccharide containing an alcoholic hydroxy group esterified with phosphoric acid. chebi589dcat7 phosphosugars|phosphosugar|monosaccharide phosphates|phosphorylated sugar|phospho sugar|phospho sugars|phosphorylated sugars CHEBI:15132|CHEBI:9320|CHEBI:26086|CHEBI:25406 KEGG:C00934|PMID:18186488 chebi_ontology owl:Class CHEBI:71193 biolink:NamedThing liraglutide A lipopeptide that is an analogue of human GLP-1 in which the lysine residue at position 27 is replaced by arginine and a hexadecanoyl group attached to the remaining lysine via a glutamic acid spacer. Used as an adjunct to diet and exercise to improve glycemic control in adults with type 2 diabetes mellitus. chebi589dcat7 NN-2211|N2()-(L-histidyl-L-alanyl-L-alpha-glutamylglycyl-L-threonyl-L-phenylalanyl-L-threonyl-L-seryl-L-alpha-aspartyl-L-valyl-L-seryl-L-seryl-L-tyrosyl-L-leucyl-L-alpha-glutamylglycyl-L-glutaminyl-L-alanyl-L-alanyl)-N(6)-(N-hexadecanoyl-L-gamma-glutamyl)-L-lysyl-L-alpha-glutamyl-L-phenylalanyl-L-isoleucyl-L-alanyl-L-tryptophyl-L-leucyl-L-valyl-L-arginylglycyl-L-arginylglycine|liraglutida|liraglutide|liraglutidum|NN2211|NN 2211|Victoza 0 C172H265N43O51 InChI=1S/C172H265N43O51/c1-18-20-21-22-23-24-25-26-27-28-29-30-37-53-129(224)195-116(170(265)266)59-64-128(223)180-68-41-40-50-111(153(248)199-115(62-67-135(232)233)154(249)204-120(73-100-44-33-31-34-45-100)159(254)214-140(93(11)19-2)167(262)192-97(15)146(241)201-122(76-103-79-183-108-49-39-38-48-106(103)108)157(252)203-118(72-90(5)6)158(253)212-138(91(7)8)165(260)200-110(52-43-70-182-172(177)178)149(244)184-81-130(225)193-109(51-42-69-181-171(175)176)148(243)187-84-137(236)237)196-144(239)95(13)189-143(238)94(12)191-152(247)114(58-63-127(174)222)194-131(226)82-185-151(246)113(61-66-134(230)231)198-155(250)117(71-89(3)4)202-156(251)119(75-102-54-56-105(221)57-55-102)205-162(257)124(85-216)208-164(259)126(87-218)209-166(261)139(92(9)10)213-161(256)123(78-136(234)235)206-163(258)125(86-217)210-169(264)142(99(17)220)215-160(255)121(74-101-46-35-32-36-47-101)207-168(263)141(98(16)219)211-132(227)83-186-150(245)112(60-65-133(228)229)197-145(240)96(14)190-147(242)107(173)77-104-80-179-88-188-104/h31-36,38-39,44-49,54-57,79-80,88-99,107,109-126,138-142,183,216-221H,18-30,37,40-43,50-53,58-78,81-87,173H2,1-17H3,(H2,174,222)(H,179,188)(H,180,223)(H,184,244)(H,185,246)(H,186,245)(H,187,243)(H,189,238)(H,190,242)(H,191,247)(H,192,262)(H,193,225)(H,194,226)(H,195,224)(H,196,239)(H,197,240)(H,198,250)(H,199,248)(H,200,260)(H,201,241)(H,202,251)(H,203,252)(H,204,249)(H,205,257)(H,206,258)(H,207,263)(H,208,259)(H,209,261)(H,210,264)(H,211,227)(H,212,253)(H,213,256)(H,214,254)(H,215,255)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,265,266)(H4,175,176,181)(H4,177,178,182)/t93-,94-,95-,96-,97-,98+,99+,107-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,138-,139-,140-,141-,142-/m0/s1 YSDQQAXHVYUZIW-QCIJIYAXSA-N 3751.20200 3748.94646 CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O)C(O)=O PMID:22846777|Patent:US2006160736|PMID:22973968|PMID:23082308|PMID:22038829|PMID:22245694|PMID:21964769|PMID:23149376|PMID:22051096|PMID:22958381|PMID:22446097|PMID:22938097|PMID:22443187|CAS:204656-20-2|PMID:22587909|PMID:22727533|PMID:22382611|Patent:WO2008011518|PMID:22862847|PMID:22592020|PMID:22927782|PMID:22338093|PMID:23068961|PMID:22405264|Reaxys:10331362|PMID:22985213|PMID:22851600|Wikipedia:Liraglutide|PMID:22536087|PMID:22569791|DrugBank:DB06655|KEGG:D06404|Drug_Central:4164 chebi_ontology owl:Class CHEBI:46895 biolink:NamedThing lipopeptide A compound consisting of a peptide with attached lipid. chebi589dcat7 lipopeptides|LP PMID:23318669|PMID:20545290|PMID:19889045|PMID:23131643|Wikipedia:Lipopeptide chebi_ontology owl:Class CHEBI:99348 biolink:NamedThing (2S,3S,4R)-2-cyano-4-(hydroxymethyl)-N-(2-methoxyphenyl)-3-phenyl-1-azetidinecarboxamide chebi589dcat7 0 C19H19N3O3 InChI=1S/C19H19N3O3/c1-25-17-10-6-5-9-14(17)21-19(24)22-15(11-20)18(16(22)12-23)13-7-3-2-4-8-13/h2-10,15-16,18,23H,12H2,1H3,(H,21,24)/t15-,16+,18+/m1/s1 MOIIHOSYSQGYMW-RYRKJORJSA-N 337.373 337.14264 COC1=CC=CC=C1NC(=O)N2[C@H]([C@H]([C@H]2C#N)C3=CC=CC=C3)CO LINCS:LSM-10727 chebi_ontology owl:Class CHEBI:4734 biolink:NamedThing 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate An aryl sulfate obtained by sulfation of the phenolic hydroxy group of the anti-inflammatory drug, E3040. It is one of the major metabolites of E3040. chebi589dcat7 E-3040 sulfate|E3040 sulphate|5,7-dimethyl-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate|5,7-dimethyl-2-(methylamino)-4-(3-pyridinylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate|E3040 sulfate 0 C16H17N3O4S2 InChI=1S/C16H17N3O4S2/c1-9-12(7-11-5-4-6-18-8-11)13-15(24-16(17-3)19-13)10(2)14(9)23-25(20,21)22/h4-6,8H,7H2,1-3H3,(H,17,19)(H,20,21,22) LPZDTQCWCMPFND-UHFFFAOYSA-N 379.450 379.06605 C=1(C(OS(O)(=O)=O)=C(C)C2=C(C1CC3=CN=CC=C3)N=C(S2)NC)C PMID:11011031|KEGG:C11594|PMID:12023941|PMID:8592681 chebi_ontology owl:Class CHEBI:79489 biolink:NamedThing N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)methanesulfonamide chebi589dcat7 0 C14H11NO4S InChI=1S/C14H11NO4S/c1-20(17,18)15-9-6-7-11-10-4-2-3-5-12(10)14(16)19-13(11)8-9/h2-8,15H,1H3 QCUCGCOGDWOQNC-UHFFFAOYSA-N 289.30600 289.04088 CS(=O)(=O)Nc1ccc2c(c1)oc(=O)c1ccccc21 KEGG:C14965 chebi_ontology owl:Class CHEBI:79063 biolink:NamedThing 4,4'-diapolycopenedioate A dicarboxylic acid dianion derived from 4,4'-diapolycopen-4,4'-dioic acid. Major structure at pH 7.3, chebi589dcat7 all-trans-4,4'-diapolycopene-4,4'-dioate|(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenedioate -2 C30H34O4 InChI=1S/C30H36O4/c1-23(15-9-17-25(3)19-11-21-27(5)29(31)32)13-7-8-14-24(2)16-10-18-26(4)20-12-22-28(6)30(33)34/h7-22H,1-6H3,(H,31,32)(H,33,34)/p-2/b8-7+,15-9+,16-10+,19-11+,20-12+,23-13+,24-14+,25-17+,26-18+,27-21+,28-22+ YMOJEHLMENKTSQ-GVCQAPIFSA-L 458.58970 458.24681 C\C(\C=C\C=C(/C)\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)C([O-])=O PMID:15933032|MetaCyc:CPD-13151 chebi_ontology owl:Class CHEBI:133492 biolink:NamedThing polyunsaturated dicarboxylic acid dianion A dicarboxylic acid dianion having 2 or more units of unsaturation. chebi589dcat7 polyunsaturated dicarboxylic acid(2-)|polyunsaturated dicarboxylic acid dianions|a polyunsaturated dicarboxylic fatty acid -2 C2O4R 88.019 87.97966 [O-]C(*C([O-])=O)=O chebi_ontology owl:Class CHEBI:73338 biolink:NamedThing AF-DX 384 A pyridobenzodiazepine that acts as a selective antagonist of the muscarinic acetylcholine receptors. chebi589dcat7 AFDX-384|(R)-(-)-AF-DX 384|N-(2-{(2H)-2-[(dipropylamino)methyl]piperidin-1-yl}ethyl)-6-oxo-5,6-dihydro-11H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide|BIBN-161 0 C27H38N6O2 InChI=1S/C27H38N6O2/c1-3-16-31(17-4-2)20-21-10-7-8-18-32(21)19-15-29-27(35)33-24-13-6-5-11-22(24)26(34)30-23-12-9-14-28-25(23)33/h5-6,9,11-14,21H,3-4,7-8,10,15-20H2,1-2H3,(H,29,35)(H,30,34)/t21-/m1/s1 MZDYABXXPZNUCT-OAQYLSRUSA-N 478.62960 478.30562 CCCN(CCC)C[C@H]1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2cccnc12 PMID:10556681|PMID:7616446|PMID:21693636|PMID:9463489|PMID:10732976|PMID:1886077|PMID:7509414|PMID:8868291|PMID:1775727|Reaxys:8523014|PMID:10353630|PMID:9219946|PMID:23597562|Wikipedia:AFDX-384|PMID:15833594|PMID:1425938 chebi_ontology owl:Class CHEBI:31128 biolink:NamedThing 4-hydroxyphenyl acetate A phenyl acetate obtained by formal condensation of the carboxy group of acetic acid with one of the hydroxy groups of hydroquinone. chebi589dcat7 hydroquinone monoacetate|1,4-Benzenediol, monoacetate|4-Hydroxyphenyl acetate|4-acetoxyphenol|4-hydroxyphenyl acetate|4-Hydroxyphenylacetate 0 C8H8O3 InChI=1S/C8H8O3/c1-6(9)11-8-4-2-7(10)3-5-8/h2-5,10H,1H3 HBMCQTHGYMTCOF-UHFFFAOYSA-N 152.14730 152.04734 CC(=O)Oc1ccc(O)cc1 Beilstein:1940871|CAS:3233-32-7|KEGG:C13636 chebi_ontology owl:Class CHEBI:130079 biolink:NamedThing [(2S,3R)-6-ethylsulfonyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-phenylmethanone chebi589dcat7 0 C21H24N2O4S InChI=1S/C21H24N2O4S/c1-2-28(26,27)22-14-21(15-22)19(16-9-5-3-6-10-16)18(13-24)23(21)20(25)17-11-7-4-8-12-17/h3-12,18-19,24H,2,13-15H2,1H3/t18-,19-/m1/s1 XQRCZCXNJSPEHI-RTBURBONSA-N 400.493 400.14568 CCS(=O)(=O)N1CC2(C1)[C@@H]([C@H](N2C(=O)C3=CC=CC=C3)CO)C4=CC=CC=C4 LINCS:LSM-41629 chebi_ontology owl:Class CHEBI:85797 biolink:NamedThing N-capryloyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine An N-acylphosphatidylethanolamine in which the N-acyl group is specified as capryloyl (octanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively. chebi589dcat7 (16R)-13-hydroxy-8,13,19-trioxo-12,14,18-trioxa-9-aza-13lambda(5)-phosphatetratriacontan-16-yl (9Z,12Z)-octadeca-9,12-dienoate|N-octanoyl-1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine 0 C47H88NO9P InChI=1S/C47H88NO9P/c1-4-7-10-13-15-17-19-21-22-24-26-28-30-33-36-39-47(51)57-44(43-56-58(52,53)55-41-40-48-45(49)37-34-31-12-9-6-3)42-54-46(50)38-35-32-29-27-25-23-20-18-16-14-11-8-5-2/h15,17,21-22,44H,4-14,16,18-20,23-43H2,1-3H3,(H,48,49)(H,52,53)/b17-15-,22-21-/t44-/m1/s1 CWPRYKPQPOWVHW-CKEWFYKPSA-N 842.17670 841.61967 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCNC(=O)CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC chebi_ontology owl:Class CHEBI:61232 biolink:NamedThing N-acylphosphatidylethanolamine A phosphatidylethanolamine in which the amine function has formed an amide with a fatty acid RCO2H. chebi589dcat7 NAPE 0 C8H11NO9PR3 296.14800 296.01714 OP(=O)(OCCNC([*])=O)OC[C@@H](COC([*])=O)OC([*])=O PMID:8442663|MetaCyc:N-Acylphosphatidylethanolamines|PMID:19041747|PMID:16527816|PMID:14634025|PMID:7733669 chebi_ontology owl:Class CHEBI:120479 biolink:NamedThing LSM-31922 chebi589dcat7 0 C28H22N4O4 InChI=1S/C28H22N4O4/c33-25-20-13-6-10-18-11-7-15-31(24(18)20)28(36)23(25)26(34)30-32-22(16-17-8-2-1-3-9-17)29-21-14-5-4-12-19(21)27(32)35/h1-6,8-10,12-14,33H,7,11,15-16H2,(H,30,34) TXIVFPUFTJQESD-UHFFFAOYSA-N 478.500 478.16411 C1CC2=CC=CC3=C2N(C1)C(=O)C(=C3O)C(=O)NN4C(=NC5=CC=CC=C5C4=O)CC6=CC=CC=C6 LINCS:LSM-31922 chebi_ontology owl:Class CHEBI:126316 biolink:NamedThing (6R,7S,8R)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-(1-oxo-2-phenylethyl)-1,4-diazabicyclo[4.2.0]octan-2-one chebi589dcat7 0 C26H28N2O3 InChI=1S/C26H28N2O3/c1-18(2)8-9-19-10-12-21(13-11-19)26-22-15-27(16-25(31)28(22)23(26)17-29)24(30)14-20-6-4-3-5-7-20/h3-7,10-13,18,22-23,26,29H,14-17H2,1-2H3/t22-,23-,26-/m0/s1 QLTLHCXYXFRUOC-FXSPECFOSA-N 416.513 416.20999 CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)CC4=CC=CC=C4 LINCS:LSM-37882 chebi_ontology owl:Class CHEBI:147812 biolink:NamedThing beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-L-Fucp An aminotrisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and L-furopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. chebi589dcat7 WURCS=2.0/3,3,2/[a1221m-1x_1-5][a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5]/1-2-3/a3-b1_b4-c1|beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-L-fucopyranose|N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]acetamide|beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-6-deoxy-L-galactopyranose|Gal(b1-4)GlcNAc(b1-3)Fuc|beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->3)-6-deoxy-L-galacto-hexopyranose 0 C20H35NO15 InChI=1S/C20H35NO15/c1-5-10(25)17(15(30)18(31)32-5)36-19-9(21-6(2)24)12(27)16(8(4-23)34-19)35-20-14(29)13(28)11(26)7(3-22)33-20/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13-,14+,15-,16+,17+,18?,19-,20-/m0/s1 NELNBEILQIDOLA-IVBDPXFYSA-N 529.492 529.20067 O1[C@@H](O[C@@H]2[C@H](O)[C@@H](OC(O)[C@H]2O)C)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]1CO KEGG:G02421|GlyGen:G17988BN|GlyTouCan:G17988BN chebi_ontology owl:Class CHEBI:131567 biolink:NamedThing 3'-L-isoleucyl-AMP An L-isoleucine derivative that is the ester obtained by formal condensation of the carboxy group of L-isoleucine with the 3'-hydroxy group of AMP. chebi589dcat7 3'-O-L-isoleucyladenosine 5'-monophosphate|3'-O-isoleucyl-AMP|3'-O-L-isoleucyladenosine 5'-(dihydrogen phosphate)|3'-isoleucyl-AMP|3'-O-L-isoleucyl-AMP 0 C16H25N6O8P InChI=1S/C16H25N6O8P/c1-3-7(2)9(17)16(24)30-12-8(4-28-31(25,26)27)29-15(11(12)23)22-6-21-10-13(18)19-5-20-14(10)22/h5-9,11-12,15,23H,3-4,17H2,1-2H3,(H2,18,19,20)(H2,25,26,27)/t7-,8+,9-,11+,12+,15+/m0/s1 DWZGHQUTMLSLKD-XATJSACLSA-N 460.380 460.14715 NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H]([C@H](CC)C)N)=O)[C@H]3O chebi_ontology owl:Class CHEBI:84111 biolink:NamedThing L-isoleucine derivative A proteinogenic amino acid derivative resulting from reaction of L-isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of L-isoleucine by a heteroatom. chebi589dcat7 L-isoleucine derivatives chebi_ontology owl:Class CHEBI:156129 biolink:NamedThing PS(18:2(9Z,12Z)/20:0) chebi589dcat7 1-(9Z,12Z-octadecadienoyl)-2-eicosanoyl-glycero-3-phosphoserine|PS 18:2(9Z,12Z)/20:0 0 C44H82NO10P InChI=1S/C44H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,40-41H,3-11,13,15-17,19-20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/b14-12-,21-18-/t40-,41+/m1/s1 SHPVDAWYGBNNGE-NRHJZCGCSA-N 816.111 815.56763 C([C@](COP(O)(=O)OC[C@@](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(OC(=O)CCCCCCCCCCCCCCCCCCC)[H])(N)[H])(=O)O LIPID_MAPS_instance:LMGP03010356 chebi_ontology owl:Class CHEBI:156128 biolink:NamedThing PS(18:2_20:0) chebi589dcat7 PS 18:2_20:0 0 C44H82NO10P 816.098 815.56763 [C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)* chebi_ontology owl:Class CHEBI:151778 biolink:NamedThing (2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-hydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid chebi589dcat7 WURCS=2.0/6,11,10/[h2122h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-2-5-6-2-4-2-5/a4-b1_b4-c1_c3-d1_c4-h1_c6-i1_d2-e1_e4-f1_f6-g2_i2-j1_j4-k1 0 C81H136N6O59 InChI=1S/C81H136N6O59/c1-20(98)82-26(8-88)44(107)62(29(106)10-90)138-72-41(85-23(4)101)52(115)65(36(17-97)133-72)141-77-61(124)68(66(142-71-40(84-22(3)100)51(114)46(109)30(11-91)129-71)38(137-77)18-127-78-69(57(120)48(111)32(13-93)131-78)144-73-42(86-24(5)102)53(116)63(34(15-95)134-73)139-75-59(122)55(118)47(110)31(12-92)130-75)143-79-70(58(121)49(112)33(14-94)132-79)145-74-43(87-25(6)103)54(117)64(35(16-96)135-74)140-76-60(123)56(119)50(113)37(136-76)19-128-81(80(125)126)7-27(104)39(83-21(2)99)67(146-81)45(108)28(105)9-89/h26-79,88-97,104-124H,7-19H2,1-6H3,(H,82,98)(H,83,99)(H,84,100)(H,85,101)(H,86,102)(H,87,103)(H,125,126)/t26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47-,48+,49+,50-,51+,52+,53+,54+,55-,56-,57-,58-,59+,60+,61-,62+,63+,64+,65+,66+,67+,68+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79+,81+/m0/s1 HTVYWADQGFVVGD-SFYORTNFSA-N 2137.962 2136.78261 O([C@H]1[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)[C@H](O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O[C@@H]([C@H](O)[C@@H](NC(=O)C)CO)[C@H](O)CO)[C@H]1O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O)[C@H]6O)CO)[C@H](O)[C@H]5NC(=O)C)CO)CO)[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O[C@@H]8O[C@@H]([C@@H](O[C@@H]9O[C@@H]([C@H](O)[C@H](O)[C@H]9O)CO[C@]%10(O[C@H]([C@H](NC(=O)C)[C@@H](O)C%10)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H]8NC(=O)C)CO)CO GlyTouCan:G53989JC|GlyGen:G53989JC chebi_ontology owl:Class CHEBI:121177 biolink:NamedThing 3-oxo-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)thio]butanoic acid ethyl ester chebi589dcat7 0 C17H16N4O3S InChI=1S/C17H16N4O3S/c1-3-24-16(23)15(11(2)22)25-14-9-13(12-7-5-4-6-8-12)20-17-18-10-19-21(14)17/h4-10,15H,3H2,1-2H3 UIRBBRWNVXRMTA-UHFFFAOYSA-N 356.401 356.09431 CCOC(=O)C(C(=O)C)SC1=CC(=NC2=NC=NN12)C3=CC=CC=C3 LINCS:LSM-32620 chebi_ontology owl:Class CHEBI:146008 biolink:NamedThing semiviriditoxin A naphthopyran that is 3,4-dihydro-naphtho[2,3-c]pyran-1-one which is sustituted by a 2-methoxy-2-oxoethyl group at position 3, a methoxy group at position 7, and hydroxy groups at positions 9 and 10 (the 3S enantiomer). It is produced by the fungus Paecilomyces variotii, isolated from the larvae of the mountain pine beetle Dendroctonus ponderosae. The biological precursor of viriditoxin. chebi589dcat7 semiviriditoxin|methyl [(3S)-9,10-dihydroxy-7-methoxy-1-oxo-3,4-dihydro-1H-naphtho[2,3-c]pyran-3-yl]acetate 0 C17H16O7 InChI=1S/C17H16O7/c1-22-10-4-8-3-9-5-11(7-13(19)23-2)24-17(21)15(9)16(20)14(8)12(18)6-10/h3-4,6,11,18,20H,5,7H2,1-2H3/t11-/m0/s1 CVDVPYTVGZWTON-NSHDSACASA-N 332.308 332.08960 C=12C(=C3C(=CC(=CC3=CC1C[C@H](OC2=O)CC(OC)=O)OC)O)O PMID:31045362 chebi_ontology owl:Class CHEBI:59872 biolink:NamedThing heptaketide Polyketide compounds that are synthesized from seven ketide units. They are derivatives of a 14-carbon skeleton. chebi589dcat7 heptaketides chebi_ontology owl:Class CHEBI:89260 biolink:NamedThing DG(18:3(9Z,12Z,15Z)/18:1(11Z)/0:0) chebi589dcat7 Diacylglycerol(18:3/18:1)|DG(18:3n3/18:1n7)|DG(18:3/18:1)|1-a-Linolenoyl-2-vaccenoyl-sn-glycerol|DAG(18:3n3/18:1n7)|Diglyceride|(2S)-3-hydroxy-2-[(11Z)-octadec-11-enoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate|DAG(18:3/18:1)|Diacylglycerol(36:4)|Diacylglycerol(18:3w3/18:1w7)|DAG(18:3w3/18:1w7)|1-alpha-Linolenoyl-2-vaccenoyl-sn-glycerol|Diacylglycerol|DG(18:3w3/18:1w7)|DG(36:4)|Diacylglycerol(18:3n3/18:1n7)|DAG(36:4) 0 C39H68O5 InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,37,40H,3-4,6,8-10,12,15,18,20-36H2,1-2H3/b7-5-,13-11-,16-14-,19-17-/t37-/m0/s1 IXUYFSXMHHYRHP-IPEYFSJXSA-N 616.956 616.50668 C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])O PMID:20671299|HMDB:HMDB0007304 chebi_ontology owl:Class CHEBI:62337 biolink:NamedThing [3)-beta-D-QuipNAc4NAc-(1->3)-beta-D-GlcpNAmA-(1->]n A polysaccharide derivative composed of repeating disaccharide units, consisting of (1->3)-linked residues of 2,4-diacetamido-2,4-dideoxy-beta-D-quinovose (2,4-diacetamido-2,4,6-trideoxy-beta-D-glucose, bacillosamine) and 2-acetimidoylamino-2-deoxy-beta-D-glucuronic acid. chebi589dcat7 [->3)-beta-D-QuipNAc4NAc-(1->3)-beta-D-GlcpNAmA-(1->]n 0 (C18H28N4O9)n PMID:18523489|PMID:20357953 chebi_ontology owl:Class CHEBI:65212 biolink:NamedThing polysaccharide derivative A carbohydrate derivative that is any derivative of a polysaccharide. chebi589dcat7 polysaccharide derivatives chebi_ontology owl:Class CHEBI:106387 biolink:NamedThing (2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-2-[[methyl(5-pyrimidinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one chebi589dcat7 0 C27H33N5O3 InChI=1S/C27H33N5O3/c1-18-7-5-6-8-23(18)22-9-24-26(30-12-22)35-25(15-31(4)14-21-10-28-17-29-11-21)19(2)13-32(27(24)34)20(3)16-33/h5-12,17,19-20,25,33H,13-16H2,1-4H3/t19-,20+,25+/m1/s1 XPLVEXAVWRQRFN-RNHFSVANSA-N 475.584 475.25834 C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3C)O[C@H]1CN(C)CC4=CN=CN=C4)[C@@H](C)CO LINCS:LSM-17746 chebi_ontology owl:Class CHEBI:46092 biolink:NamedThing 2-[(1R)-1-methylpropyl]-1,3-thiazole chebi589dcat7 chebi_ontology owl:Class CHEBI:38418 biolink:NamedThing 1,3-thiazoles chebi589dcat7 1,3-thiazoles CHEBI:38417|CHEBI:26949 chebi_ontology owl:Class CHEBI:26385 biolink:NamedThing purine alkaloid chebi589dcat7 purine alkaloids chebi_ontology owl:Class CHEBI:22315 biolink:NamedThing alkaloid Any of the naturally occurring, basic nitrogen compounds (mostly heterocyclic) occurring mostly in the plant kingdom, but also found in bacteria, fungi, and animals. By extension, certain neutral compounds biogenetically related to basic alkaloids are also classed as alkaloids. Amino acids, peptides, proteins, nucleotides, nucleic acids, amino sugars and antibiotics are not normally regarded as alkaloids. Compounds in which the nitrogen is exocyclic (dopamine, mescaline, serotonin, etc.) are usually classed as amines rather than alkaloids. chebi589dcat7 alkaloids|Alkaloid|Alkaloide|alcaloides|alcaloide Wikipedia:Alkaloid chebi_ontology owl:Class CHEBI:29548 biolink:NamedThing Streptomyces coelicolor calcium-dependent antibiotic CDA4b chebi589dcat7 CDA|Calcium-dependent antibiotic 0 C67H80N14O26 InChI=1S/C67H80N14O26/c1-4-9-44-55(107-44)66(104)77-43(27-82)61(99)80-51-29(3)106-67(105)42(20-32-25-70-37-13-8-6-11-35(32)37)76-62(100)50(28(2)18-46(85)86)79-65(103)53(54(93)56(68)94)78-45(84)26-71-57(95)39(21-47(87)88)75-64(102)52(30-14-16-33(83)17-15-30)81-60(98)41(23-49(91)92)73-59(97)40(22-48(89)90)72-58(96)38(74-63(51)101)19-31-24-69-36-12-7-5-10-34(31)36/h5-8,10-17,24-25,28-29,38-44,50-55,69-70,82-83,93H,4,9,18-23,26-27H2,1-3H3,(H2,68,94)(H,71,95)(H,72,96)(H,73,97)(H,74,101)(H,75,102)(H,76,100)(H,77,104)(H,78,84)(H,79,103)(H,80,99)(H,81,98)(H,85,86)(H,87,88)(H,89,90)(H,91,92)/t28?,29?,38-,39+,40+,41+,42+,43+,44?,50+,51+,52-,53-,54+,55?/m1/s1 XBPJBGYZBLYHLT-WSMHCRMLSA-N 1497.433 1496.53682 CCCC1OC1C(=O)N[C@@H](CO)C(=O)N[C@H]1C(C)OC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)c1ccc(O)cc1)[C@H](O)C(N)=O)C(C)CC(O)=O KEGG:C12024 chebi_ontology owl:Class CHEBI:15841 biolink:NamedThing polypeptide A peptide containing ten or more amino acid residues. chebi589dcat7 polypeptides|polipeptido|Polypeptide|Polypeptid C4H6N2O3R2(C2H2NOR)n CHEBI:14860|CHEBI:8314 KEGG:C00403 chebi_ontology owl:Class CHEBI:53083 biolink:NamedThing N-(2,4-dinitrophenyl)serine A serine derivative having a 2,4-dinitrophenyl substituent on nitrogen. chebi589dcat7 N-(2,4-Dinitrophenyl)-DL-serine|N-(2,4-dinitrophenyl)serine|DNP-Ser 0 C9H9N3O7 InChI=1S/C9H9N3O7/c13-4-7(9(14)15)10-6-2-1-5(11(16)17)3-8(6)12(18)19/h1-3,7,10,13H,4H2,(H,14,15) SBQZBOCQYMVLTC-UHFFFAOYSA-N 271.18370 271.04405 OCC(Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O PMID:14500876|Beilstein:2820650|CAS:10547-30-5|PMID:23509012 chebi_ontology owl:Class CHEBI:104706 biolink:NamedThing 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea chebi589dcat7 0 C32H46N4O7 InChI=1S/C32H46N4O7/c1-21-17-36(22(2)19-37)31(38)26-16-25(34(4)5)11-13-27(26)43-23(3)9-7-8-14-40-30(21)18-35(6)32(39)33-24-10-12-28-29(15-24)42-20-41-28/h10-13,15-16,21-23,30,37H,7-9,14,17-20H2,1-6H3,(H,33,39)/t21-,22-,23-,30-/m1/s1 SIEZSLVXLUPDNY-YYFZOHQYSA-N 598.731 598.33665 C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4 LINCS:LSM-16069 chebi_ontology owl:Class CHEBI:47150 biolink:NamedThing (3S)-N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide chebi589dcat7 chebi_ontology owl:Class CHEBI:46770 biolink:NamedThing pyrrolidinecarboxamide chebi589dcat7 pyrrolidinecarboxamides chebi_ontology owl:Class CHEBI:76279 biolink:NamedThing 2''-O-acetyl-ADP-D-ribose A nucleotide-sugar having ADP as the nucleotide fragment and 2-O-acetyl-D-ribofuranos-5-yl as the sugar component. chebi589dcat7 O-acetyl-ADP-ribose|adenosine 5'-[3-(2-O-acetyl-D-ribofuranos-5-O-yl) dihydrogen diphosphate]|2'-O-acetyl adenosine-5-diphosphoribose|2'-OAADPr|OAADPr|2'-O-acetyl-ADP-ribose 0 C17H25N5O15P2 InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1 BFNOPXRXIQJDHO-YDKGJHSESA-N 601.35240 601.08224 CC(=O)O[C@H]1C(O)O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H]1O Reaxys:11290990|MetaCyc:CPD-14762|PMID:11747420|PMID:17878966 chebi_ontology owl:Class CHEBI:25609 biolink:NamedThing nucleotide-sugar chebi589dcat7 nucleotide-sugar|nucleotide-sugars chebi_ontology owl:Class CHEBI:138809 biolink:NamedThing (3R)-3-hydroxy-4-oxobutanoate An aldehydic acid anion resulting from the deprotonation of the carboxy group of (R)-3-hydroxy-4-oxobutanoic acid. chebi589dcat7 (3R)-3-hydroxy-4-oxobutanoate|L-malic semialdehyde(1-) -1 C4H5O4 InChI=1S/C4H6O4/c5-2-3(6)1-4(7)8/h2-3,6H,1H2,(H,7,8)/p-1/t3-/m1/s1 QWHDXIUUXWGQME-GSVOUGTGSA-M 117.080 117.01933 [O-]C(C[C@H](C([H])=O)O)=O PMID:25440057|PMID:24591617|MetaCyc:CPD-16618 chebi_ontology owl:Class CHEBI:71944 biolink:NamedThing aldehydic acid anion A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of an aldehydic acid. chebi589dcat7 semi-aldehyde anion|semialdehyde anion|aldehydic acid anions|semi-aldehyde anions|semialdehyde anions chebi_ontology owl:Class CHEBI:129598 biolink:NamedThing LSM-41149 chebi589dcat7 0 C25H35N3O4 InChI=1S/C25H35N3O4/c1-4-5-18-6-8-19(9-7-18)22-21(14-29)28(23(30)20-10-12-32-13-11-20)25(22)15-27(16-25)24(31)26-17(2)3/h4-9,17,20-22,29H,10-16H2,1-3H3,(H,26,31)/t21-,22+/m0/s1 ZCRMOOHSKDFHIF-FCHUYYIVSA-N 441.564 441.26276 CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)C(=O)NC(C)C)C(=O)C4CCOCC4)CO LINCS:LSM-41149 chebi_ontology owl:Class CHEBI:128687 biolink:NamedThing (6R,7R,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide chebi589dcat7 0 C25H33N3O3 InChI=1S/C25H33N3O3/c1-2-14-26-25(31)27-15-21-24(22(17-29)28(21)23(30)16-27)20-12-10-19(11-13-20)9-5-8-18-6-3-4-7-18/h10-13,18,21-22,24,29H,2-4,6-8,14-17H2,1H3,(H,26,31)/t21-,22+,24+/m0/s1 JRGGKERBHXAIAP-WMTXJRDZSA-N 423.549 423.25219 CCCNC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4 LINCS:LSM-40241 chebi_ontology owl:Class CHEBI:84233 biolink:NamedThing triethylene glycol monomethyl ether A hydroxypolyether that is the monomethyl ether derivative of triethylene glycol. Metabolite observed in cancer metabolism. chebi589dcat7 Triethylene glycolmonomethyl ether|Methyltrioxitol|Methyl triethylene glycol|Methoxytriethylene glycol|3,6,9-Trioxa-1-decanol|Methoxytriglycol|2-[2-(2-methoxyethoxy)ethoxy]ethanol 0 C7H16O4 InChI=1S/C7H16O4/c1-9-4-5-11-7-6-10-3-2-8/h8H,2-7H2,1H3 JLGLQAWTXXGVEM-UHFFFAOYSA-N 164.19950 164.10486 COCCOCCOCCO PMID:25518943|CAS:112-35-6|PMID:25203598|Reaxys:1700198 chebi_ontology owl:Class CHEBI:46792 biolink:NamedThing hydroxypolyether A hydroxyether compound containing more than one ether group. chebi589dcat7 hydroxypolyether chebi_ontology owl:Class CHEBI:127951 biolink:NamedThing N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide chebi589dcat7 0 C35H38N4O4 InChI=1S/C35H38N4O4/c1-24-20-39(25(2)23-40)35(42)31-19-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)43-33(24)22-38(3)21-26-9-11-28(12-10-26)27-7-5-4-6-8-27/h4-19,24-25,33,40H,20-23H2,1-3H3,(H,37,41)/t24-,25-,33-/m1/s1 HPXQJKADXJMKNX-WTBTXGFSSA-N 578.702 578.28931 C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@H](C)CO LINCS:LSM-39507 chebi_ontology owl:Class CHEBI:32771 biolink:NamedThing 3-fluorotyrosine chebi589dcat7 3-fluorotyrosine|2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid 0 C9H10FNO3 InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14) VIIAUOZUUGXERI-UHFFFAOYSA-N 199.17904 199.06447 NC(Cc1ccc(O)c(F)c1)C(O)=O CAS:403-90-7|Beilstein:2115333|Beilstein:3204804 chebi_ontology owl:Class CHEBI:24068 biolink:NamedThing fluoroamino acid An organofluorine compound that consists of an amino acid substituted by a fluoro group. chebi589dcat7 fluoroamino acids chebi_ontology owl:Class CHEBI:39758 biolink:NamedThing (2S)-2-[3-(aminomethyl)phenyl]-3-[(S)-{(1R)-1-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-methylpropyl}(hydroxy)phosphoryl]propanoic acid chebi589dcat7 chebi_ontology owl:Class CHEBI:112015 biolink:NamedThing N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide chebi589dcat7 0 C25H33N5O5 InChI=1S/C25H33N5O5/c1-6-23(31)28-18-7-8-19-21(11-18)35-15-17(3)30(25(33)20-12-26-9-10-27-20)13-16(2)22(34-5)14-29(4)24(19)32/h7-12,16-17,22H,6,13-15H2,1-5H3,(H,28,31)/t16-,17-,22+/m0/s1 LUHNOTAECPFVLC-PNLZDCPESA-N 483.561 483.24817 CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)C3=NC=CN=C3)C)OC)C LINCS:LSM-23428 chebi_ontology owl:Class CHEBI:163382 biolink:NamedThing Glu-Val-Glu chebi589dcat7 (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid 0 C15H25N3O8 InChI=1S/C15H25N3O8/c1-7(2)12(18-13(23)8(16)3-5-10(19)20)14(24)17-9(15(25)26)4-6-11(21)22/h7-9,12H,3-6,16H2,1-2H3,(H,17,24)(H,18,23)(H,19,20)(H,21,22)(H,25,26)/t8-,9-,12-/m0/s1 LZEUDRYSAZAJIO-AUTRQRHGSA-N 375.378 375.16416 O=C(N[C@@H](CCC(O)=O)C(O)=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C chebi_ontology owl:Class CHEBI:158097 biolink:NamedThing Ala-Gln-Asn chebi589dcat7 (2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid 0 C12H21N5O6 InChI=1S/C12H21N5O6/c1-5(13)10(20)16-6(2-3-8(14)18)11(21)17-7(12(22)23)4-9(15)19/h5-7H,2-4,13H2,1H3,(H2,14,18)(H2,15,19)(H,16,20)(H,17,21)(H,22,23)/t5-,6-,7-/m0/s1 CSAHOYQKNHGDHX-ACZMJKKPSA-N 331.329 331.14918 O=C(N[C@@H](CC(=O)N)C(O)=O)[C@@H](NC(=O)[C@@H](N)C)CCC(=O)N chebi_ontology owl:Class CHEBI:62383 biolink:NamedThing 1D-myo-inositol 2-phosphate A myo-inositol monophosphate in which the phosphate group is located at the 2-position. chebi589dcat7 Inositol 2-monophosphate|1D-myo-inositol 2-(dihydrogen phosphate)|Inositol 2-phosphate|myo-inositol 2-phosphate|myo-Inositol 2-monophosphate 0 C6H13O9P InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4+,5-,6+ INAPMGSXUVUWAF-QWBQGLJISA-N 260.13580 260.02972 O[C@H]1[C@H](O)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O Reaxys:2467378|PMID:15941305|CAS:7336-80-3|PMID:9008842|PMID:8799493|MetaCyc:CPD-6746|PMID:2450138 chebi_ontology owl:Class CHEBI:25446 biolink:NamedThing myo-inositol monophosphate A myo-inositol phosphate that is myo-inositol in which one of the hydroxy groups is replaced by a phosphate group. A 'closed class'. chebi589dcat7 myo-inositol monophosphates chebi_ontology owl:Class CHEBI:70003 biolink:NamedThing combretic acid B A pentacyclic triterpenoid that is 9beta,19-cyclolanost-25-en-28-oic acid substituted by an acetyloxy group at position 7 and hydroxy groups at positions 3 and 24. It has been isolated from the leaves of Combretum quadrangulare. chebi589dcat7 rel-(24S)-7beta-(acetyloxy)-3,24-dihydroxy-9beta,19-cyclolanost-25-en-28-oic acid 0 C32H50O6 InChI=1S/C32H50O6/c1-18(2)22(34)9-8-19(3)21-10-12-29(6)26-23(38-20(4)33)16-24-30(7,27(36)37)25(35)11-13-31(24)17-32(26,31)15-14-28(21,29)5/h19,21-26,34-35H,1,8-17H2,2-7H3,(H,36,37)/t19-,21-,22+,23+,24+,25+,26+,28-,29+,30+,31-,32+/m1/s1 PYMOVAUYBLDWHR-OFMKDZFSSA-N 530.73580 530.36074 C[C@H](CC[C@H](O)C(C)=C)[C@H]1CC[C@@]2(C)[C@@H]3[C@H](C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)C(O)=O)OC(C)=O Reaxys:21312863|PMID:21265555 chebi_ontology owl:Class CHEBI:68452 biolink:NamedThing azole Any monocyclic heteroarene consisting of a five-membered ring containing nitrogen. Azoles can also contain one or more other non-carbon atoms, such as nitrogen, sulfur or oxygen. chebi589dcat7 azoles Wikipedia:Azole chebi_ontology owl:Class CHEBI:18019 biolink:NamedThing L-lysine An L-alpha-amino acid; the L-isomer of lysine. chebi589dcat7 lysinum|lysine|lysina|(2S)-2,6-diaminohexanoic acid|Lysine acid|L-2,6-Diaminocaproic acid|(S)-alpha,epsilon-diaminocaproic acid|L-Lysine|(S)-2,6-diaminohexanoic acid|(S)-lysine|L-Lysin|6-ammonio-L-norleucine|K|L-lysine|Lys 0 C6H14N2O2 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 KDXKERNSBIXSRK-YFKPBYRVSA-N 146.18764 146.10553 NCCCC[C@H](N)C(O)=O CHEBI:43950|CHEBI:6264|CHEBI:21351|CHEBI:13135 PMID:24064214|Wikipedia:Lysine|PMID:8587651|PMID:17051348|Beilstein:1722531|PMID:22064742|ECMDB:ECMDB00182|PMID:16901854|YMDB:YMDB00330|PMID:24831709|KEGG:D02304|PMID:17979222|CAS:56-87-1|PMID:23722415|PMID:23325920|MetaCyc:LYS|PMID:10930630|PMID:8070089|PMID:22019452|PMID:25108762|KEGG:C00047|DrugBank:DB00123|Reaxys:1722531|PMID:22735334|PMID:22575419|HMDB:HMDB0000182|PMID:23167968|Gmelin:364182|KNApSAcK:C00001378|Drug_Central:1622 chebi_ontology owl:Class CHEBI:83813 biolink:NamedThing proteinogenic amino acid Any of the 23 alpha-amino acids that are precursors to proteins, and are incorporated into proteins during translation. The group includes the 20 amino acids encoded by the nuclear genes of eukaryotes together with selenocysteine, pyrrolysine, and N-formylmethionine. Apart from glycine, which is non-chiral, all have L configuration. chebi589dcat7 canonical amino acid|proteinogenic amino acids|canonical amino acids Wikipedia:Proteinogenic_amino_acid chebi_ontology owl:Class CHEBI:76712 biolink:NamedThing EC 4.2.* (C-O lyase) inhibitor A lyase inhibitor which inhibits the action of a C-O lyase (EC 4.2.*.*). chebi589dcat7 C-O lyase (EC 4.2.*) inhibitor|EC 4.2.* inhibitor|C-O lyase inhibitors|EC 4.2.* inhibitors|C-O lyase (EC 4.2.*) inhibitors|C-O lyase inhibitor|EC 4.2.* (C-O lyase) inhibitors chebi_ontology owl:Class CHEBI:76710 biolink:NamedThing EC 4.* (lyase) inhibitor An enzyme inhibitor which interferes with the action of a lyase (EC 4.*.*.*). Lyases are enzymes cleaving C-C, C-O, C-N and other bonds by other means than by hydrolysis or oxidation. chebi589dcat7 lyase inhibitor|EC 4.* (lyase) inhibitors|lyase (EC 4.*) inhibitor|lyase (EC 4.*) inhibitorS|EC 4.* inhibitors|EC 4.*.*.* inhibitors|lyase inhibitors|EC 4.*.*.* inhibitor|EC 4.* inhibitor Wikipedia:Lyase chebi_ontology owl:Class CHEBI:98521 biolink:NamedThing 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-(pyridine-4-carbonylamino)oxan-2-yl]acetic acid chebi589dcat7 0 C14H18N2O5 InChI=1S/C14H18N2O5/c17-8-12-11(2-1-10(21-12)7-13(18)19)16-14(20)9-3-5-15-6-4-9/h3-6,10-12,17H,1-2,7-8H2,(H,16,20)(H,18,19)/t10-,11+,12+/m0/s1 PLQUATFCVTZMJC-QJPTWQEYSA-N 294.304 294.12157 C1C[C@H]([C@H](O[C@@H]1CC(=O)O)CO)NC(=O)C2=CC=NC=C2 LINCS:LSM-9900 chebi_ontology owl:Class CHEBI:171570 biolink:NamedThing TG(14:0/16:0/22:1(13Z)) chebi589dcat7 [(2S)-2-hexadecanoyloxy-3-tetradecanoyloxypropyl] (Z)-docos-13-enoate 0 C55H104O6 InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-30-23-20-17-14-11-8-5-2/h24-25,52H,4-23,26-51H2,1-3H3/b25-24-/t52-/m0/s1 KKTCAUDCYRIVEB-HUNVKYDPSA-N 861.431 860.78329 O([C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCCCCCCCCCC HMDB:HMDB0042134|Chemspider:59651698 chebi_ontology owl:Class CHEBI:17855 biolink:NamedThing triglyceride Any glyceride resulting from the condensation of all three hydroxy groups of glycerol (propane-1,2,3-triol) with fatty acids. chebi589dcat7 Triglyceride|Triacylglycerol|triglycerides|a triacylglycerol|Triglyzerid|Triglycerid|triacylglycerols 0 C6H5O6R3 173.10030 173.00861 [*]C(=O)OCC(COC([*])=O)OC([*])=O CHEBI:9664|CHEBI:15255|CHEBI:27085 LIPID_MAPS_class:LMGL0301|PMID:2474544|KEGG:C00422 chebi_ontology owl:Class CHEBI:106974 biolink:NamedThing N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide chebi589dcat7 0 C31H47N3O6S InChI=1S/C31H47N3O6S/c1-22-11-14-27(15-12-22)41(37,38)33(7)20-30-23(2)19-34(24(3)21-35)31(36)28-18-26(32(5)6)13-16-29(28)40-25(4)10-8-9-17-39-30/h11-16,18,23-25,30,35H,8-10,17,19-21H2,1-7H3/t23-,24-,25+,30+/m1/s1 HYZLHQOJAWWHRH-ZRIOWSNCSA-N 589.789 589.31856 C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C LINCS:LSM-18328 chebi_ontology owl:Class CHEBI:146423 biolink:NamedThing (2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid chebi589dcat7 NeuAc(a2-3)Gal(b1-3)[Fuc(a1-4)]GlcNAc(b1-3)Gal(b1-4)GlcNAc(b1-6)[NeuAc(a2-3)Gal(b1-3)]a-GalNAc|5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-beta-D-galacto-hexopyranosyl-(1->3)-[6-deoxy-alpha-L-galacto-hexopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->3)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->6)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-beta-D-galacto-hexopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galacto-hexopyranose|WURCS=2.0/5,9,8/[a2112h-1a_1-5_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-2-3-4-2-4-2-3-5/a3-b1_a6-d1_b3-c2_d4-e1_e3-f1_f3-g1_f4-i1_g3-h2 0 C70H115N5O51 InChI=1S/C70H115N5O51/c1-17-38(92)46(100)47(101)63(111-17)119-52-31(15-82)117-62(37(75-22(6)87)56(52)121-66-50(104)59(43(97)29(13-80)115-66)126-70(68(108)109)8-24(89)34(72-19(3)84)55(124-70)40(94)26(91)10-77)122-57-41(95)27(11-78)113-64(48(57)102)118-51-30(14-81)116-61(35(45(51)99)73-20(4)85)110-16-32-44(98)53(36(60(105)112-32)74-21(5)86)120-65-49(103)58(42(96)28(12-79)114-65)125-69(67(106)107)7-23(88)33(71-18(2)83)54(123-69)39(93)25(90)9-76/h17,23-66,76-82,88-105H,7-16H2,1-6H3,(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,75,87)(H,106,107)(H,108,109)/t17-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57-,58-,59-,60-,61+,62-,63-,64-,65-,66-,69-,70-/m0/s1 RXWXFYJVWPUJPG-WLLUFDGDSA-N 1842.674 1841.65589 O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)CO)O[C@@H]3[C@@H](O)[C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]4CO)OC[C@H]5O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O[C@]7(O[C@H]([C@H](NC(=O)C)[C@@H](O)C7)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]6O)CO)[C@H]5O)[C@@H]8O[C@@H]([C@H](O)[C@H](O[C@]9(O[C@H]([C@H](NC(=O)C)[C@@H](O)C9)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]8O)CO GlyTouCan:G00944OL|GlyGen:G00944OL chebi_ontology owl:Class CHEBI:162477 biolink:NamedThing Pro-Lys-Leu chebi589dcat7 (2S)-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid 0 C17H32N4O4 InChI=1S/C17H32N4O4/c1-11(2)10-14(17(24)25)21-16(23)13(6-3-4-8-18)20-15(22)12-7-5-9-19-12/h11-14,19H,3-10,18H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t12-,13-,14-/m0/s1 RMODQFBNDDENCP-IHRRRGAJSA-N 356.467 356.24236 O=C(N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(O)=O)[C@H]1NCCC1 chebi_ontology owl:Class CHEBI:39784 biolink:NamedThing nonaethylene glycol chebi589dcat7 3,6,9,12,15,18,21,24-octaoxahexacosane-1,26-diol|NONAETHYLENE GLYCOL 0 C18H38O10 InChI=1S/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2 YZUUTMGDONTGTN-UHFFFAOYSA-N 414.48832 414.24650 OCCOCCOCCOCCOCCOCCOCCOCCOCCO Beilstein:1804294|PDBeChem:2PE|CAS:3386-18-3 chebi_ontology owl:Class CHEBI:46793 biolink:NamedThing poly(ethylene glycol) A polymer composed of repeating ethyleneoxy units. chebi589dcat7 Polyaethylenglykol|alpha-hydro-omega-hydroxypoly(oxy-1,2-ethanediyl)|Polyaethylenglykole|polyethylene oxide|ethylene glycol polymer|alpha,omega-hydroxypoly(ethylene oxide)|PEG|POE|poly(oxyethylene)|polyethylene glycol|polyethylene glycols|ethylene glycol homopolymer|1,2-ethanediol homopolymer|PEO|Glycols, polyethylene|Macrogol|poly(ethyleneoxide)|alpha-hydro-omega-hydroxypoly(oxyethylene)|Polyethylene glycol|polyoxyethylene 0 (C2H4O)n.H2O CHEBI:53230 CAS:25322-68-3|Wikipedia:Polyethylene_glycol|Beilstein:8197326 chebi_ontology owl:Class CHEBI:83898 biolink:NamedThing UDP-N-acetyl-alpha-D-muramoyl-L-alaninate(3-) A UDP-N-acetylmuramoyl-L-alaninate(3-) in which the D-muramoyl fragment has alpha-configuration at its anomeric centre; major species at pH 7.3. chebi589dcat7 UDP-N-acetyl-alpha-D-muramoyl-L-alanine -3 C23H33N4O20P2 InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/p-3/t8-,9+,11+,12+,14+,15+,16+,17+,18+,20+,22+/m0/s1 NTMMCWJNQNKACG-KBKUWGQMSA-K 747.47210 747.11798 C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O MetaCyc:CPD0-1456 chebi_ontology owl:Class CHEBI:57953 biolink:NamedThing UDP-N-acetylmuramoyl-L-alaninate(3-) Trianion of UDP-N-acetylmuramoyl-L-alanine arising from deprotonation of diphosphate and alanine carboxy groups; major species at pH 7.3. chebi589dcat7 UDP-N-acetylmuramoyl-L-alaninate trianion -3 C23H33N4O20P2 InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/p-3/t8-,9+,11+,12+,14+,15+,16+,17+,18+,20+,22?/m0/s1 NTMMCWJNQNKACG-CPDMUANVSA-K 747.47040 747.11798 C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O chebi_ontology owl:Class CHEBI:51294 biolink:NamedThing acene-9,10-dialdehyde Acenes containing two aldehyde groups at the 9 and 10 positions. chebi589dcat7 acene-9,10-dicarbaldehyde|acene-9,10-dialdehyde|9,10-acene-dialdehydes|acene-9,10-dialdehydes chebi_ontology owl:Class CHEBI:51290 biolink:NamedThing acene dialdehyde Acenes containing two aldehyde groups. chebi589dcat7 acene dialdehyde|acene-dialdehydes|acene dialdehydes chebi_ontology owl:Class CHEBI:83931 biolink:NamedThing ethyl [4-({[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamate A carbamate ester that is the ethyl ester of [4-({[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamic acid. chebi589dcat7 ethyl [4-({[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamate 0 C23H23Cl2N3O4S InChI=1S/C23H23Cl2N3O4S/c1-2-30-22(29)27-17-4-6-19(7-5-17)33-13-18-12-31-23(32-18,14-28-10-9-26-15-28)20-8-3-16(24)11-21(20)25/h3-11,15,18H,2,12-14H2,1H3,(H,27,29) OGPIBXIQNMQSPY-UHFFFAOYSA-N 508.41700 507.07863 CCOC(=O)Nc1ccc(SCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 chebi_ontology owl:Class CHEBI:23697 biolink:NamedThing dichlorobenzene Any member of the class of chlorobenzenes carrying two chloro groups at unspecified positions. chebi589dcat7 Dichlorbenzol|dichlorobenzenes|dichlorobenzene 0 C6H4Cl2 147.002 145.96901 chebi_ontology owl:Class CHEBI:114087 biolink:NamedThing N-[[(2R,3S)-8-(3-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclobutanecarboxamide chebi589dcat7 0 C26H32FN3O4 InChI=1S/C26H32FN3O4/c1-16-13-30(17(2)15-31)26(33)22-11-20(19-8-5-9-21(27)10-19)12-28-24(22)34-23(16)14-29(3)25(32)18-6-4-7-18/h5,8-12,16-18,23,31H,4,6-7,13-15H2,1-3H3/t16-,17-,23-/m0/s1 BTFHKXNDUYKHCV-QQMNAOGKSA-N 469.549 469.23768 C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)F)O[C@H]1CN(C)C(=O)C4CCC4)[C@@H](C)CO LINCS:LSM-25519 chebi_ontology owl:Class CHEBI:70768 biolink:NamedThing UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alaninate(3-) in which the anomeric centre of the pyranose fragment has alpha-configuration. chebi589dcat7 uridine 5'-(3-{2-acetamido-3-O-[(2R,5R,8S,16S)-8-(4-aminobutyl)-2,13-dicarboxy-5,16-dimethyl-4,7,10,15,18-pentaoxo-3,6,9,14,17-pentaazaicosan-19-yl]-2-deoxy-alpha-D-glucopyranosyl} dihydrogen diphosphate)|UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine 0 C40H65N9O26P2 InChI=1S/C40H65N9O26P2/c1-16(32(57)44-18(3)37(61)62)43-35(60)21(8-6-7-12-41)46-25(52)10-9-22(38(63)64)47-33(58)17(2)42-34(59)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)55)74-77(68,69)75-76(66,67)70-15-24-28(54)30(56)36(72-24)49-13-11-26(53)48-40(49)65/h11,13,16-19,21-24,27-31,36,39,50,54-56H,6-10,12,14-15,41H2,1-5H3,(H,42,59)(H,43,60)(H,44,57)(H,45,51)(H,46,52)(H,47,58)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,48,53,65)/t16-,17+,18-,19-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,39-/m1/s1 PFMVORMCVGOQKR-XNCOKRRHSA-N 1149.93630 1149.35160 C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O)C(O)=O Reaxys:7913082|KEGG:C04702 chebi_ontology owl:Class CHEBI:17277 biolink:NamedThing UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine UDP-glycopeptide having N-acetylmuramoyl as the glyco portion and L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine as the peptide portion (attached via an amide bond between the amino terminus and the muramoyl carboxy group). chebi589dcat7 UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine 0 C40H65N9O26P2 InChI=1S/C40H65N9O26P2/c1-16(32(57)44-18(3)37(61)62)43-35(60)21(8-6-7-12-41)46-25(52)10-9-22(38(63)64)47-33(58)17(2)42-34(59)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)55)74-77(68,69)75-76(66,67)70-15-24-28(54)30(56)36(72-24)49-13-11-26(53)48-40(49)65/h11,13,16-19,21-24,27-31,36,39,50,54-56H,6-10,12,14-15,41H2,1-5H3,(H,42,59)(H,43,60)(H,44,57)(H,45,51)(H,46,52)(H,47,58)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,48,53,65)/t16-,17+,18-,19-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,39?/m1/s1 PFMVORMCVGOQKR-XEKCPOMLSA-N 1149.93630 1149.35160 C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O)C(O)=O CHEBI:13465|CHEBI:16574|CHEBI:22128|CHEBI:13501|CHEBI:9835|CHEBI:9841|CHEBI:13494|CHEBI:13480|CHEBI:22136|CHEBI:13485 chebi_ontology owl:Class CHEBI:168412 biolink:NamedThing 3-(2,4-dihydroxy-5-methoxyphenyl)-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one chebi589dcat7 (E)-3-(2,4-dihydroxy-5-methoxyphenyl)-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one 0 C21H22O7 InChI=1S/C21H22O7/c1-11(2)4-6-13-16(24)10-18(26)20(21(13)27)14(22)7-5-12-8-19(28-3)17(25)9-15(12)23/h4-5,7-10,23-27H,6H2,1-3H3/b7-5+ VZKHNGGQXUALMM-FNORWQNLSA-N 386.400 386.13655 OC1=C(CC=C(C)C)C(O)=CC(O)=C1C(=O)/C=C/C=2C(O)=CC(O)=C(OC)C2 Chemspider:74852977 chebi_ontology owl:Class CHEBI:166697 biolink:NamedThing Sulfated Dihydromenaquinone-9 chebi589dcat7 [(2E,6E,10E,14E,18E,22E,26E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-(3-methyl-1,4-dioxonaphthalen-2-yl)hexatriaconta-2,6,10,14,18,22,26,34-octaenyl] hydrogen sulate 0 C56H82O6S InChI=1S/C56H82O6S/c1-42(22-14-24-44(3)26-16-28-46(5)30-18-32-48(7)34-20-36-50(9)41-62-63(59,60)61)21-13-23-43(2)25-15-27-45(4)29-17-31-47(6)33-19-35-49(8)39-40-52-51(10)55(57)53-37-11-12-38-54(53)56(52)58/h11-12,21,24-25,28-29,32,36-39,47H,13-20,22-23,26-27,30-31,33-35,40-41H2,1-10H3,(H,59,60,61)/b42-21+,43-25+,44-24+,45-29+,46-28+,48-32+,49-39+,50-36+ YLFBUPJPGZEDIM-HSHHTCJHSA-N 883.330 882.58321 S(OC\C(=C\CC\C(=C\CC/C(=C/CC/C(=C/CC\C(=C\CC\C(=C\CC\C(=C\CCC(CCC/C(=C/CC1=C(C(=O)C=2C(C1=O)=CC=CC2)C)/C)C)\C)\C)\C)/C)/C)\C)\C)(O)(=O)=O LIPID_MAPS_instance:LMPR02010038 chebi_ontology owl:Class CHEBI:33551 biolink:NamedThing organosulfonic acid An organic derivative of sulfonic acid in which the sulfo group is linked directly to carbon. chebi589dcat7 sulfonic acids|organosulfonic acids 0 HO3SR 81.07100 80.96464 OS([*])(=O)=O chebi_ontology owl:Class CHEBI:61117 biolink:NamedThing sorgoleone A member of the family of benzoquinones, sorgoleone is 2-hydroxy-5-methoxy-1,4-benzoquinone in which the hydrogen at position 3 is substituted by a (4Z,7Z)-pentadeca-1,4,7-trien-15-yl group. chebi589dcat7 2-hydroxy-5-methoxy-3-[(Z,Z)-8',11',14'- pentadecatriene]-p-benzoquinone|2-hydroxy-5-methoxy-3-(8'Z,11'Z)-pentadeca-8',11',14'-trienyl-p-benzoquinone|2-hydroxy-5-methoxy-3-(8'Z,11'Z)-pentadeca-8',11',14'-trienyl-1,4-benzoquinone|2-hydroxy-5-methoxy-3-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]cyclohexa-2,5-diene-1,4-dione 0 C22H30O4 InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5-,9-8- FGWRUVXUQWGLOX-AFJQJTPPSA-N 358.47120 358.21441 COC1=CC(=O)C(O)=C(CCCCCCC\C=C/C\C=C/CC=C)C1=O PMID:20385394|PMID:17998204 chebi_ontology owl:Class CHEBI:67273 biolink:NamedThing monohydroxy-1,4-benzoquinones Any 1,4-benzoquinone carrying a single hydroxy substituent. chebi589dcat7 hydroxy-1,4-benzoquinone|hydroxybenzoquinones|monohydroxybenzoquinones|2-hydroxy-1,4-benzoquinones|hydroxybenzoquinone|hydroxy-1,4-benzoquinones 0 C6HO3R3 121.07030 120.99257 OC1=C([*])C(=O)C([*])=C([*])C1=O chebi_ontology owl:Class CHEBI:140936 biolink:NamedThing 1-(1-methylindol-5-yl)-3-(3-methyl-1,2-thiazol-5-yl)urea A member of ther class of ureas that is urea in which a hydrogen attached to one of the nitrogens has been replaced by an N-methylindol-5-yl group, while a hydrogen attached to the other nitrogen has been replaced by a 3-methyl-1,2-thiazol-5-yl group. It is a potent and selective antagonist for the 5-hydroxytryptamine 2B (5-HT2B) receptor. chebi589dcat7 1-(1-methyl-1H-indol-5-yl)-3-(3-methyl-1,2-thiazol-5-yl)urea|3-(3-methyl-1,2-thiazol-5-yl)-1-(1-methylindol-5-yl)urea|N-(1-methyl-1H-5-indolyl)-N'-(3-methyl-5-isothiazolyl)urea|N-(1-methyl-5-indolyl)-N'-(3-methyl-5-isothiazolyl)urea|SB204741|SB-204741|SB 204741 0 C14H14N4OS InChI=1S/C14H14N4OS/c1-9-7-13(20-17-9)16-14(19)15-11-3-4-12-10(8-11)5-6-18(12)2/h3-8H,1-2H3,(H2,15,16,19) USFUFHFQWXDVMH-UHFFFAOYSA-N 286.354 286.08883 S1N=C(C=C1NC(=O)NC2=CC3=C(N(C=C3)C)C=C2)C PMID:29649585|PMID:20969855|PMID:25667920|PMID:21860590|PMID:7699699|PMID:10821800|PMID:7582481|PMID:20472767|PMID:27511837|PMID:26293029|CAS:152239-46-8|PMID:25544272|PMID:22120177|Wikipedia:SB-204741|PMID:23769718|PMID:22210189|PMID:20374255 chebi_ontology owl:Class CHEBI:171652 biolink:NamedThing PE(20:3(8Z,11Z,14Z)/15:0) chebi589dcat7 [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate 0 C40H74NO8P InChI=1S/C40H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41)49-40(43)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,38H,3-10,12,14-16,19,22-37,41H2,1-2H3,(H,44,45)/b13-11-,18-17-,21-20-/t38-/m1/s1 POQSUCXVUTUHBZ-IRHHTPKQSA-N 728.005 727.51521 P(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)(OCCN)(O)=O HMDB:HMDB0009351|LIPID_MAPS_instance:LMGP02010906|Chemspider:24768802 chebi_ontology owl:Class CHEBI:101774 biolink:NamedThing N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-methoxyacetamide chebi589dcat7 0 C21H28N2O7 InChI=1S/C21H28N2O7/c1-27-12-19(25)22-13-2-3-17-15(8-13)16-9-14(29-18(11-24)21(16)30-17)10-20(26)23-4-6-28-7-5-23/h2-3,8,14,16,18,21,24H,4-7,9-12H2,1H3,(H,22,25)/t14-,16-,18-,21+/m0/s1 YLZXNIXKCHRFQK-YZZRYBLGSA-N 420.457 420.18965 COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)N4CCOCC4 LINCS:LSM-13136 chebi_ontology owl:Class CHEBI:33655 biolink:NamedThing aromatic compound A cyclically conjugated molecular entity with a stability (due to delocalization) significantly greater than that of a hypothetical localized structure (e.g. Kekule structure) is said to possess aromatic character. chebi589dcat7 aromatic molecular entity|aromatic compounds|aromatische Verbindungen|aromatics chebi_ontology owl:Class CHEBI:33595 biolink:NamedThing cyclic compound Any molecule that consists of a series of atoms joined together to form a ring. chebi589dcat7 cyclic compounds Wikipedia:Cyclic_compound chebi_ontology owl:Class CHEBI:107913 biolink:NamedThing 3-methoxy-4-(2-methoxy-3-methoxycarbonyl-1-naphthalenyl)-2-naphthalenecarboxylic acid methyl ester chebi589dcat7 0 C26H22O6 InChI=1S/C26H22O6/c1-29-23-19(25(27)31-3)13-15-9-5-7-11-17(15)21(23)22-18-12-8-6-10-16(18)14-20(24(22)30-2)26(28)32-4/h5-14H,1-4H3 NWULKMYMWPIZAX-UHFFFAOYSA-N 430.450 430.14164 COC1=C(C2=CC=CC=C2C=C1C(=O)OC)C3=C(C(=CC4=CC=CC=C43)C(=O)OC)OC LINCS:LSM-19290 chebi_ontology owl:Class CHEBI:25483 biolink:NamedThing naphthoic acid An aromatic carboxylic acid that consists of a naphthalene skeleton substituted by one or more carboxy groups. chebi589dcat7 naphthalenecarboxylic acid 0 C11H8O2 172.180 172.05243 chebi_ontology owl:Class CHEBI:18059 biolink:NamedThing lipid 'Lipids' is a loosely defined term for substances of biological origin that are soluble in nonpolar solvents. They consist of saponifiable lipids, such as glycerides (fats and oils) and phospholipids, as well as nonsaponifiable lipids, principally steroids. chebi589dcat7 lipids|Lipid CHEBI:25054|CHEBI:6486|CHEBI:14517 KEGG:C01356 chebi_ontology owl:Class CHEBI:123967 biolink:NamedThing 4-(dimethylamino)-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide chebi589dcat7 0 C28H41N5O4 InChI=1S/C28H41N5O4/c1-20-16-33(21(2)19-34)28(36)24-15-23(30-27(35)7-6-14-31(3)4)8-9-25(24)37-26(20)18-32(5)17-22-10-12-29-13-11-22/h8-13,15,20-21,26,34H,6-7,14,16-19H2,1-5H3,(H,30,35)/t20-,21+,26+/m0/s1 MVSRNOMMKUCTOT-LZCXECNNSA-N 511.657 511.31585 C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO LINCS:LSM-35409 chebi_ontology owl:Class CHEBI:47444 biolink:NamedThing 6-{4-[4-(4-chlorophenyl)piperidin-4-yl]phenyl}-9H-purine chebi589dcat7 chebi_ontology owl:Class CHEBI:157920 biolink:NamedThing Ala-Ala-Glu chebi589dcat7 (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]pentanedioic acid 0 C11H19N3O6 InChI=1S/C11H19N3O6/c1-5(12)9(17)13-6(2)10(18)14-7(11(19)20)3-4-8(15)16/h5-7H,3-4,12H2,1-2H3,(H,13,17)(H,14,18)(H,15,16)(H,19,20)/t5-,6-,7-/m0/s1 YLTKNGYYPIWKHZ-ACZMJKKPSA-N 289.288 289.12739 O=C(N[C@@H](CCC(O)=O)C(O)=O)[C@@H](NC(=O)[C@@H](N)C)C Chemspider:8011337 chebi_ontology owl:Class CHEBI:147135 biolink:NamedThing alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->2)-alpha-D-Glcp A glucotetrose consisting of four alpha-D-glucopyranose residues joined in sequence by (1->6), (1->6) and (1->2) glycosidic linkages. chebi589dcat7 alpha-D-gluco-hexopyranosyl-(1->6)-alpha-D-gluco-hexopyranosyl-(1->6)-alpha-D-gluco-hexopyranosyl-(1->2)-alpha-D-gluco-hexopyranose|WURCS=2.0/1,4,3/[a2122h-1a_1-5]/1-1-1-1/a2-b1_b6-c1_c6-d1|alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranose|(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxane-2,4,5-triol|Glc(a1-6)Glc(a1-6)Glc(a1-2)a-Glc 0 C24H42O21 InChI=1S/C24H42O21/c25-1-5-10(28)16(34)20(21(38)41-5)45-24-19(37)15(33)12(30)8(44-24)4-40-23-18(36)14(32)11(29)7(43-23)3-39-22-17(35)13(31)9(27)6(2-26)42-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17-,18-,19-,20-,21+,22+,23+,24-/m1/s1 RFSFTFWXAJUXQZ-VKZNNCJGSA-N 666.579 666.22186 O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2O)CO)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO GlyGen:G10340BX|GlyTouCan:G10340BX chebi_ontology owl:Class CHEBI:147369 biolink:NamedThing glucotetraose Any tetrasaccharide composed of 4 glucose moieties. chebi589dcat7 glucotetrose chebi_ontology owl:Class CHEBI:74181 biolink:NamedThing N-pentacosanoyl-15-methylhexadecasphinganine A N-acyl-15-methylhexadecasphinganine in which the acyl group has 25 carbons and 0 double bonds. chebi589dcat7 Cer 42:0;2|Cer (17:0;2/25:0)|N-pentacosanoyl-15-methylhexadecadihydrosphingosine|N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]pentacosanamide 0 C42H85NO3 InChI=1S/C42H85NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-37-42(46)43-40(38-44)41(45)36-33-30-27-24-22-23-26-29-32-35-39(2)3/h39-41,44-45H,4-38H2,1-3H3,(H,43,46)/t40-,41+/m0/s1 BRLYJWHJWIUCIO-WVILEFPPSA-N 652.12920 651.65295 CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C PMID:23894595 chebi_ontology owl:Class CHEBI:70845 biolink:NamedThing N-acyl-15-methylhexadecasphinganine Any ceramide having 15-methylhexadecasphinganine as the sphingoid component. chebi589dcat7 N-acyl-15-methylhexadecasphinganine|N-acyl-15-methylhexadecadihydrosphingosine 0 C18H36NO3R 314.484 314.26952 CC(C)CCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O chebi_ontology owl:Class CHEBI:118627 biolink:NamedThing 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[(3-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-(4-pyrimidinylmethyl)acetamide chebi589dcat7 0 C21H27N5O5 InChI=1S/C21H27N5O5/c1-30-16-4-2-3-14(9-16)25-21(29)26-18-6-5-17(31-19(18)12-27)10-20(28)23-11-15-7-8-22-13-24-15/h2-4,7-9,13,17-19,27H,5-6,10-12H2,1H3,(H,23,28)(H2,25,26,29)/t17-,18+,19-/m1/s1 UTNFYOAWBFBPFR-CEXWTWQISA-N 429.470 429.20122 COC1=CC=CC(=C1)NC(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NCC3=NC=NC=C3 LINCS:LSM-30076 chebi_ontology owl:Class CHEBI:51230 biolink:NamedThing bimatoprost chebi589dcat7 (Z)-7-((1R,2R,3R,5S)-3,5-Dihydroxy-2-((1E,3S)-3-hydroxy-5-phenyl-1-pentenyl)cyclopentyl)-N-ethyl-5-heptenamide|bimatoprost|bimatoprostum|(5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]cyclopentyl}-N-ethylhept-5-enamide 0 C25H37NO4 InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t20-,21+,22+,23-,24+/m0/s1 AQOKCDNYWBIDND-FTOWTWDKSA-N 415.56562 415.27226 CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCc1ccccc1 CAS:155206-00-1|KEGG:D02724|DrugBank:DB00905 chebi_ontology owl:Class CHEBI:29347 biolink:NamedThing monocarboxylic acid amide A carboxamide derived from a monocarboxylic acid. chebi589dcat7 monocarboxylic acid amides 0 CNOR3 42.01680 41.99799 [*]N([*])C([*])=O CHEBI:6977|CHEBI:13211|CHEBI:25383|CHEBI:22207 chebi_ontology owl:Class CHEBI:134883 biolink:NamedThing mefenorex chebi589dcat7 mefenorex HCl|chloropropylamphetamine|rondimen|mefenorex hydrochloride 0 C12H18ClN InChI=1S/C12H18ClN/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,8-10H2,1H3 XXVROGAVTTXONC-UHFFFAOYSA-N 211.731 211.11278 C(C(NCCCCl)C)C1=CC=CC=C1 Drug_Central:1664|CAS:17243-57-1 chebi_ontology owl:Class CHEBI:35338 biolink:NamedThing amphetamines Amines that constitute a class of central nervous system stimulants based on the structure of the parent amphetamine 1-phenylpropan-2-amine. chebi589dcat7 amphetamine drug chebi_ontology owl:Class CHEBI:61009 biolink:NamedThing uridine bisphosphate A ribonucleoside bisphosphate having uracil as the nucleobase. chebi589dcat7 uridine bisphosphates chebi_ontology owl:Class CHEBI:27237 biolink:NamedThing uridine phosphate chebi589dcat7 uridine phosphates chebi_ontology owl:Class CHEBI:76562 biolink:NamedThing (2E,13Z)-icosadienoyl-CoA(4-) A 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,13Z)-icosadienoyl-CoA; major species at pH 7.3. chebi589dcat7 2trans,13cis-eicosadienoyl-coenzyme A(4-)|(2E,13Z)-icosadienoyl-coenzyme A(4-)|3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,13Z)-icosa-2,13-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}|(2E,13Z)-eicosadienoyl-CoA(4-)|(2E,13Z)-eicosadienoyl-coenzyme A(4-)|2trans,13cis-eicosadienoyl-CoA(4-)|(2E,13Z)-eicosadienoyl-CoA|2trans,13cis-icosadienoyl-coenzyme A(4-)|2trans,13cis-icosadienoyl-CoA(4-) -4 C41H66N7O17P3S InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h9-10,20-21,28-30,34-36,40,51-52H,4-8,11-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b10-9-,21-20+/t30-,34-,35-,36+,40-/m1/s1 UODBMTONMVKPGP-XGJFVXMKSA-J 1053.98600 1053.34707 CCCCCC\C=C/CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 chebi_ontology owl:Class CHEBI:58856 biolink:NamedThing 2,3-trans-enoyl CoA(4-) An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of any 2,3-trans-enoyl CoA; major species at pH 7.3. chebi589dcat7 trans-2,3-didehydroacyl-CoA(4-)|2,3-trans-enoyl coenzyme A(4-)|a (2E)-enoyl-CoA -4 C24H33N7O17P3SR 816.544 816.08665 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] CHEBI:65103 chebi_ontology owl:Class CHEBI:128204 biolink:NamedThing N'-(2-aminophenyl)-N-[(2S,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide chebi589dcat7 0 C34H49N5O5 InChI=1S/C34H49N5O5/c1-23-19-39(24(2)22-40)34(43)18-26-17-27(15-16-30(26)44-31(23)21-38(3)20-25-13-14-25)36-32(41)11-5-4-6-12-33(42)37-29-10-8-7-9-28(29)35/h7-10,15-17,23-25,31,40H,4-6,11-14,18-22,35H2,1-3H3,(H,36,41)(H,37,42)/t23-,24-,31-/m1/s1 GUMGJXGNMICTIG-OVMXQCPESA-N 607.785 607.37337 C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO LINCS:LSM-39759 chebi_ontology owl:Class CHEBI:16927 biolink:NamedThing L-saccharopine The N(6)-(1,3-dicarboxypropan-1-yl) derivative of L-lysine. chebi589dcat7 epsilon-N-(L-Glutar-2-yl)-L-lysine|N-[(5S)-5-amino-5-carboxypentyl]-L-glutamic acid|L-Saccharopine|N6-(L-1,3-Dicarboxypropyl)-L-lysine|Saccharopine|N-[(S)-5-Amino-5-carboxypentyl]-L-glutamic acid 0 C11H20N2O6 InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1 ZDGJAHTZVHVLOT-YUMQZZPRSA-N 276.28630 276.13214 N[C@@H](CCCCN[C@@H](CCC(O)=O)C(O)=O)C(O)=O CHEBI:21861|CHEBI:12660|CHEBI:45721|CHEBI:7406 KEGG:C00449|PDBeChem:SHR|HMDB:HMDB0000279|Reaxys:3063139|Wikipedia:Saccharopine|PMID:22862918|KNApSAcK:C00007227|PMID:22449979|MetaCyc:SACCHAROPINE|CAS:997-68-2 chebi_ontology owl:Class CHEBI:25095 biolink:NamedThing L-lysine derivative A proteinogenic amino acid derivative resulting from reaction of L-lysine at the amino group or the carboxy group, or from the replacement of any hydrogen of L-lysine by a heteroatom. chebi589dcat7 L-lysine derivatives chebi_ontology owl:Class CHEBI:99980 biolink:NamedThing N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide chebi589dcat7 0 C27H35N3O5 InChI=1S/C27H35N3O5/c1-18-15-30(20(3)31)19(2)17-35-24-12-11-22(28-26(32)13-21-9-7-6-8-10-21)14-23(24)27(33)29(4)16-25(18)34-5/h6-12,14,18-19,25H,13,15-17H2,1-5H3,(H,28,32)/t18-,19-,25+/m0/s1 BBRWISDMGXAAHU-XHNVNVPESA-N 481.585 481.25767 C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C LINCS:LSM-11359 chebi_ontology owl:Class CHEBI:64518 biolink:NamedThing cordyol C A catechol that is 5-methylbenzene-1,2-diol bearing a 3-hydroxy-5-methylphenoxy substituent at position 3. chebi589dcat7 3-(3-hydroxy-5-methylphenoxy)-5-methylbenzene-1,2-diol|1-(3-Hydroxy-5-methylphenyloxy)-2,3-dihydroxy-5-methylbenzene|2,3,2'-trihydroxy-5,5'-dimethyl-diphenyl ether 0 C14H14O4 InChI=1S/C14H14O4/c1-8-3-10(15)7-11(4-8)18-13-6-9(2)5-12(16)14(13)17/h3-7,15-17H,1-2H3 SCUIHYCLCWYXKC-UHFFFAOYSA-N 246.25860 246.08921 Cc1cc(O)cc(Oc2cc(C)cc(O)c2O)c1 Reaxys:10680892|PMID:17268106 chebi_ontology owl:Class CHEBI:132205 biolink:NamedThing 5-O-phosphono-2-deoxyribosyl-(3->5)-2-deoxyribose A 2-deoxyribose bisphosphate that is 2-deoxy-alpha-D-ribofuranose 3,5-bisphosphate in which the phosphate group at position 3 is esterfied by a 2-deoxy-alpha-D-ribofuranos-5-yl group. chebi589dcat7 5-O-phosphono-2-deoxy-alpha-ribosyl-(3->5)-2-deoxy-alpha-ribose|[(2R,3S,5S)-3-{[{[(2R,3S,5S)-3,5-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-5-hydroxyoxolan-2-yl]methyl dihydrogen phosphate|dRibose5P_dRibose5P 0 C10H20O13P2 InChI=1S/C10H20O13P2/c11-5-1-9(12)21-7(5)3-20-25(17,18)23-6-2-10(13)22-8(6)4-19-24(14,15)16/h5-13H,1-4H2,(H,17,18)(H2,14,15,16)/t5-,6-,7+,8+,9-,10-/m0/s1 AIWQBXPYUYKLDD-HMELBQQSSA-N 410.206 410.03791 O(C[C@H]1O[C@@H](C[C@@H]1O)O)P(O[C@@H]2[C@H](O[C@@H](C2)O)COP(=O)(O)O)(=O)O PMID:22817898 chebi_ontology owl:Class CHEBI:19568 biolink:NamedThing 2-deoxyribose bisphosphate chebi589dcat7 2-deoxyribose bisphosphates chebi_ontology owl:Class CHEBI:165849 biolink:NamedThing 3-(1-Pyrazolyl)-alanine chebi589dcat7 2-amino-3-pyrazol-1-ylpropanoic acid 0 C6H9N3O2 InChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11) PIGOPELHGLPKLL-UHFFFAOYSA-N 155.157 155.06948 OC(=O)C(N)CN1N=CC=C1 KEGG:C01162|CAS:28024-60-4|Chemspider:106812|HMDB:HMDB0034267 chebi_ontology owl:Class CHEBI:25445 biolink:NamedThing myo-inositol hexakisphosphates chebi589dcat7 chebi_ontology owl:Class CHEBI:18087 biolink:NamedThing myo-inositol polyphosphate chebi589dcat7 myo-Inositol polyphosphate|myo-inositol polyphosphates CHEBI:12833|CHEBI:10604 KEGG:C11525 chebi_ontology owl:Class CHEBI:34662 biolink:NamedThing DCEBIO chebi589dcat7 DCEBIO|5,6-Dichloro-1-ethyl-1,3-dihydro-2H-benzimidazol-2-one 0 C9H8Cl2N2O InChI=1S/C9H8Cl2N2O/c1-2-13-8-4-6(11)5(10)3-7(8)12-9(13)14/h3-4H,2H2,1H3,(H,12,14) LKHRMULASXZCLG-UHFFFAOYSA-N 231.079 230.00137 CCn1c2cc(Cl)c(Cl)cc2[nH]c1=O CAS:60563-36-2|LINCS:LSM-2704|KEGG:C13844 chebi_ontology owl:Class CHEBI:98706 biolink:NamedThing LSM-10085 chebi589dcat7 0 C32H39N3O4 InChI=1S/C32H39N3O4/c1-22-18-35(23(2)20-36)31(37)29-17-11-10-16-28(29)27-15-9-8-14-26(27)21-39-30(22)19-34(4)32(38)33-24(3)25-12-6-5-7-13-25/h5-17,22-24,30,36H,18-21H2,1-4H3,(H,33,38)/t22-,23+,24+,30-/m0/s1 VBARFQGDBKSOKL-YTNVWYNJSA-N 529.671 529.29406 C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@H](C)C4=CC=CC=C4)[C@H](C)CO LINCS:LSM-10085 chebi_ontology owl:Class CHEBI:92547 biolink:NamedThing 2-[(6-methyl-1,3-benzoxazol-2-yl)amino]-5-spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]one chebi589dcat7 0 C20H22N4O2 InChI=1S/C20H22N4O2/c1-12-7-8-13-16(11-12)26-19(22-13)23-18-21-14-5-4-6-15(25)17(14)20(24-18)9-2-3-10-20/h7-8,11H,2-6,9-10H2,1H3,(H2,21,22,23,24) ROBCWOKJNCDQED-UHFFFAOYSA-N 350.415 350.17428 CC1=CC2=C(C=C1)N=C(O2)NC3=NC4(CCCC4)C5=C(N3)CCCC5=O LINCS:LSM-2683 chebi_ontology owl:Class CHEBI:89940 biolink:NamedThing PC(P-18:1(11Z)/16:0) chebi589dcat7 Lecithin|PC(34:1)|Phosphatidylcholine(18:1/16:0)|PC(18:1w7/16:0)|(2-{[2-(hexadecanoyloxy)-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium|PC aa C34:1|PC(18:1n7/16:0)|PC(18:1/16:0)|GPCho(18:1w7/16:0)|GPCho(34:1)|Phosphatidylcholine(18:1w7/16:0)|Phosphatidylcholine(18:1n7/16:0)|Phosphatidylcholine(34:1)|1-(1-Enyl-vaccenoyl)-2-palmitoyl-sn-glycero-3-phosphocholine|GPCho(18:1/16:0)|GPCho(18:1n7/16:0) 0 C42H82NO7P InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h16,18,34,37,41H,6-15,17,19-33,35-36,38-40H2,1-5H3/b18-16-,37-34- MBRHHFWRXQYYAN-RTVLTNFHSA-N 744.078 743.58289 C(C(CO/C=C\CCCCCCCC/C=C\CCCCCC)OC(CCCCCCCCCCCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C PMID:24023812|HMDB:HMDB0011272 chebi_ontology owl:Class CHEBI:36313 biolink:NamedThing glycerophosphocholine The glycerol phosphate ester of a phosphocholine. A nutrient with many different roles in human health. chebi589dcat7 glycerophosphocholines CHEBI:26698|CHEBI:35763 PMID:8467564 chebi_ontology owl:Class CHEBI:100433 biolink:NamedThing N-(cyclohexylmethyl)-2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(1-methyl-4-imidazolyl)sulfonylamino]-2-oxanyl]acetamide chebi589dcat7 0 C19H32N4O5S InChI=1S/C19H32N4O5S/c1-23-11-19(21-13-23)29(26,27)22-16-8-7-15(28-17(16)12-24)9-18(25)20-10-14-5-3-2-4-6-14/h11,13-17,22,24H,2-10,12H2,1H3,(H,20,25)/t15-,16+,17-/m0/s1 VHNINRJVEBHVBF-BBWFWOEESA-N 428.548 428.20934 CN1C=C(N=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CC(=O)NCC3CCCCC3 LINCS:LSM-11808 chebi_ontology owl:Class CHEBI:131274 biolink:NamedThing 2-methoxy-N-[6-(1-oxobutylamino)-3-pyridinyl]benzamide chebi589dcat7 0 C17H19N3O3 InChI=1S/C17H19N3O3/c1-3-6-16(21)20-15-10-9-12(11-18-15)19-17(22)13-7-4-5-8-14(13)23-2/h4-5,7-11H,3,6H2,1-2H3,(H,19,22)(H,18,20,21) IBRNIRCFVVCJOQ-UHFFFAOYSA-N 313.352 313.14264 CCCC(=O)NC1=NC=C(C=C1)NC(=O)C2=CC=CC=C2OC LINCS:LSM-26416 chebi_ontology owl:Class CHEBI:135447 biolink:NamedThing penthienate chebi589dcat7 penthienate bromide|monodral +1 C18H30NO3S InChI=1S/C18H30NO3S/c1-4-19(3,5-2)12-13-22-17(20)18(21,15-9-6-7-10-15)16-11-8-14-23-16/h8,11,14-15,21H,4-7,9-10,12-13H2,1-3H3/q+1 NEMLPWNINZELKP-UHFFFAOYSA-N 340.502 340.19409 C(C(OCC[N+](CC)(CC)C)=O)(O)(C1CCCC1)C2=CC=CS2 Drug_Central:2093|CAS:22064-27-3 chebi_ontology owl:Class CHEBI:103315 biolink:NamedThing LSM-14659 chebi589dcat7 0 C28H35N3O3 InChI=1S/C28H35N3O3/c1-3-7-21-10-11-24-25-22(17-31(24)27(21)33)23(18-32)26(29(25)2)28(34)30-14-12-20(13-15-30)16-19-8-5-4-6-9-19/h3-11,20,22-23,25-26,32H,12-18H2,1-2H3/t22-,23-,25+,26-/m1/s1 NDQSGMPNQQNYJD-VHCQPULKSA-N 461.597 461.26784 CC=CC1=CC=C2[C@@H]3[C@H](CN2C1=O)[C@H]([C@@H](N3C)C(=O)N4CCC(CC4)CC5=CC=CC=C5)CO LINCS:LSM-14659 chebi_ontology owl:Class CHEBI:32281 biolink:NamedThing Urdamycin F chebi589dcat7 Urdamycin F 0 C43H58O18 InChI=1S/C43H58O18/c1-17-23(44)8-10-31(56-17)61-43-29(47)15-41(5,53)16-42(43,54)14-25(46)34-35(43)39(51)22-7-6-21(38(50)33(22)40(34)52)27-13-28(37(49)20(4)55-27)60-30-11-9-26(18(2)57-30)59-32-12-24(45)36(48)19(3)58-32/h6-7,17-20,23-28,30-32,36-37,44-46,48-50,53-54H,8-16H2,1-5H3/t17-,18-,19+,20+,23-,24+,25+,26-,27+,28+,30-,31-,32-,36+,37+,41-,42-,43-/m0/s1 YYDWXWUQQJUOKE-WIDMLWBLSA-N 862.911 862.36232 C[C@@H]1O[C@H](CC[C@@H]1O)O[C@]12C(=O)C[C@](C)(O)C[C@@]1(O)C[C@@H](O)C1=C2C(=O)c2ccc([C@H]3C[C@@H](O[C@H]4CC[C@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](C)O4)[C@H](O)[C@@H](C)O3)c(O)c2C1=O CAS:104562-12-1|KEGG:C12411|KNApSAcK:C00017830 chebi_ontology owl:Class CHEBI:123923 biolink:NamedThing 4-chloro-N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide chebi589dcat7 0 C29H42ClN3O6S InChI=1S/C29H42ClN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21-,22-,28-/m0/s1 GOBHPVUGCFRQAG-STFWXSJUSA-N 596.180 595.24829 C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C LINCS:LSM-35365 chebi_ontology owl:Class CHEBI:167736 biolink:NamedThing 6-methyl-2-pyridinemethanol chebi589dcat7 (6-methylpyridin-2-yl)methanol 0 C7H9NO InChI=1S/C7H9NO/c1-6-3-2-4-7(5-9)8-6/h2-4,9H,5H2,1H3 JLVBSBMJQUMAMW-UHFFFAOYSA-N 123.155 123.06841 OCC1=NC(=CC=C1)C Chemspider:63901|CAS:1122-71-0 chebi_ontology owl:Class CHEBI:25340 biolink:NamedThing methylpyridines Any member of the class of pyridines that carries at least one methyl substituent. chebi589dcat7 chebi_ontology owl:Class CHEBI:92413 biolink:NamedThing 5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid chebi589dcat7 0 C21H19NO6 InChI=1S/C21H19NO6/c23-16-6-8-19(25)14(9-16)12-22(11-13-3-1-2-4-18(13)24)15-5-7-20(26)17(10-15)21(27)28/h1-10,23-26H,11-12H2,(H,27,28) ULTTYPMRMMDONC-UHFFFAOYSA-N 381.379 381.12124 C1=CC=C(C(=C1)CN(CC2=C(C=CC(=C2)O)O)C3=CC(=C(C=C3)O)C(=O)O)O LINCS:LSM-2514 chebi_ontology owl:Class CHEBI:108461 biolink:NamedThing 4-amino-2-[[4-(1-azepanylsulfonyl)phenyl]-oxomethyl]isoindole-1,3-dione chebi589dcat7 0 C21H21N3O5S InChI=1S/C21H21N3O5S/c22-17-7-5-6-16-18(17)21(27)24(20(16)26)19(25)14-8-10-15(11-9-14)30(28,29)23-12-3-1-2-4-13-23/h5-11H,1-4,12-13,22H2 PDCYSDOOWIRTJB-UHFFFAOYSA-N 427.475 427.12019 C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N3C(=O)C4=C(C3=O)C(=CC=C4)N LINCS:LSM-19837 chebi_ontology owl:Class CHEBI:82851 biolink:NamedThing phthalimides A dicarboximide that is phthalimide or derivatives obtained from it by the formal replacement of one or more hydrogens. chebi589dcat7 0 C8NO2R5 142.09110 141.99290 [*]N1C(=O)c2c(C1=O)c([*])c([*])c([*])c2[*] chebi_ontology owl:Class CHEBI:113690 biolink:NamedThing 4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[(1-oxo-2-phenylethyl)amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid chebi589dcat7 0 C33H39N3O6 InChI=1S/C33H39N3O6/c1-22-18-36(23(2)21-37)32(39)17-27-16-28(34-31(38)15-24-7-5-4-6-8-24)13-14-29(27)42-30(22)20-35(3)19-25-9-11-26(12-10-25)33(40)41/h4-14,16,22-23,30,37H,15,17-21H2,1-3H3,(H,34,38)(H,40,41)/t22-,23+,30+/m1/s1 VWLXYKZHRWDJAR-HFZPWKHCSA-N 573.681 573.28389 C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO LINCS:LSM-25122 chebi_ontology owl:Class CHEBI:83108 biolink:NamedThing 2,6-dimethylheptyl hydrogen sulfate An alkyl sulfate that is the sulfuric ester of 2,6-dimethylheptan-1-ol. chebi589dcat7 2,6-dimethylheptyl hydrogen sulfate 0 C9H20O4S InChI=1S/C9H20O4S/c1-8(2)5-4-6-9(3)7-13-14(10,11)12/h8-9H,4-7H2,1-3H3,(H,10,11,12) LICTUMJMBMBMQH-UHFFFAOYSA-N 224.31800 224.10823 CC(C)CCCC(C)COS(O)(=O)=O chebi_ontology owl:Class CHEBI:29281 biolink:NamedThing alkyl sulfate chebi589dcat7 alkyl sulfates CHEBI:2583|CHEBI:22325|CHEBI:13810 chebi_ontology owl:Class CHEBI:91861 biolink:NamedThing LSM-1786 chebi589dcat7 0 C29H22N2O InChI=1S/C29H22N2O/c30-29-28-25(17-18-31(29)19-20-9-3-1-4-10-20)32-24-16-15-21-11-7-8-14-23(21)27(24)26(28)22-12-5-2-6-13-22/h1-18,26,30H,19H2 OVXBGBPOTMGUGI-UHFFFAOYSA-N 414.499 414.17321 C1=CC=C(C=C1)CN2C=CC3=C(C2=N)C(C4=C(O3)C=CC5=CC=CC=C54)C6=CC=CC=C6 LINCS:LSM-1786 chebi_ontology owl:Class CHEBI:36963 biolink:NamedThing organooxygen compound An organochalcogen compound containing at least one carbon-oxygen bond. chebi589dcat7 organooxygen compounds|organooxygen compound PMID:17586126 chebi_ontology owl:Class CHEBI:175810 biolink:NamedThing Pimentol chebi589dcat7 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-methoxy-5-prop-2-enylphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 0 C23H26O12 InChI=1S/C23H26O12/c1-3-4-10-5-14(32-2)18(27)15(6-10)34-23-21(30)20(29)19(28)16(35-23)9-33-22(31)11-7-12(24)17(26)13(25)8-11/h3,5-8,16,19-21,23-30H,1,4,9H2,2H3/t16-,19-,20+,21-,23-/m1/s1 LFQREKVEOMIWQF-JTLUYSSBSA-N 494.449 494.14243 O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(=CC(OC)=C2O)CC=C)COC(=O)C3=CC(O)=C(O)C(O)=C3 Chemspider:8093159|CAS:141913-95-3 chebi_ontology owl:Class CHEBI:74975 biolink:NamedThing 1-oleoyl-2-arachidonoyl-sn-glycerol-3-phosphoethanolamine zwitterion A phosphatidylethanolamine 38:5 obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-arachidonoyl-sn-glycerol-3-phosphoethanolamine. chebi589dcat7 1-(9Z)-octadecenoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphoethanolamine|1-C18:1(omega-9)-2-C20:4(omega-6)-phosphatidylethanolamine zwitterion|2-azaniumylethyl (2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl phosphate|1-(9Z)-octadecenoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphoethanolamine zwitterion|1-(9Z)-octadecenoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphoethanolamine zwitterion 0 C43H76NO8P InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,41H,3-10,12,14-16,20,23,25-27,29,31-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,21-18-,24-22-,30-28-/t41-/m1/s1 PECSWFQRRFRZPW-BHPGJWMBSA-N 766.03920 765.53086 CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC chebi_ontology owl:Class CHEBI:71738 biolink:NamedThing phosphatidylethanolamine 38:5 zwitterion A 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion in which the acyl groups at C-1 and C-2 contain 38 carbons in total with 5 double bonds. chebi589dcat7 PE 38:5|phosphatidylethanolamine(38:5)|PE(38:5) 0 C43H76NO8P 766.0392 765.53086 [NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O chebi_ontology owl:Class CHEBI:145427 biolink:NamedThing D-glucopyranose 6-sulfate(1-) An organosulfate oxoanion resulting from deprotonation of the sulfate OH group of D-glucopyranose 6-sulfate; major species at pH 7.3. chebi589dcat7 6-O-sulfonato-D-glucopyranose|D-glucose 6-sulfate -1 C6H11O9S InChI=1S/C6H12O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5-,6?/m1/s1 OKUVUONOJCDUJY-GASJEMHNSA-M 259.210 259.01293 [C@H]1(O)C(O)O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]1O)O MetaCyc:CPD-544 chebi_ontology owl:Class CHEBI:58958 biolink:NamedThing organosulfate oxoanion An organic anion of general formula RS(=O)2O(-) where R is an organyl group. chebi589dcat7 organosulfate oxoanions -1 O4SR 96.06300 95.95173 [O-]S(=O)(=O)O[*] chebi_ontology owl:Class CHEBI:66656 biolink:NamedThing mallotophilippen B A chromenol that is 2H-chromene-5,7-diol substituted by geminal methyl groups at position 2, a 2-methylbutanoyl group at position 8 and a 3-acetyl-2,4,6-trihydroxy-5-methylbenzyl group at position 6. Isolated from Mallotus philippensis, it exhibits anti-inflammatory activity. chebi589dcat7 1-[6-(3-acetyl-2,4,6-trihydroxy-5-methylbenzyl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl]-2-methylbutan-1-one 0 C26H30O8 InChI=1S/C26H30O8/c1-7-11(2)19(28)18-24(33)16(22(31)14-8-9-26(5,6)34-25(14)18)10-15-20(29)12(3)21(30)17(13(4)27)23(15)32/h8-9,11,29-33H,7,10H2,1-6H3 QDQSOVCXTNDOAI-UHFFFAOYSA-N 470.51160 470.19407 CCC(C)C(=O)c1c(O)c(Cc2c(O)c(C)c(O)c(C(C)=O)c2O)c(O)c2C=CC(C)(C)Oc12 PMID:12499591|Reaxys:9305827 chebi_ontology owl:Class CHEBI:51867 biolink:NamedThing methyl ketone A ketone of formula RC(=O)CH3 (R =/= H). chebi589dcat7 methyl ketones chebi_ontology owl:Class CHEBI:17427 biolink:NamedThing 3-hydroxy-L-aspartate residue An anionic amino-acid residue resulting from the deprotonation of the carboxy group of a 3-hydroxy-L-aspartic acid residue. chebi589dcat7 Peptide 3-hydroxy-L-aspartate|3-hydroxy-L-aspartate residue|(2S)-3-hydroxyaspartate residue -1 C4H4NO4 130.079 130.01403 C(*)(=O)[C@@H](N*)C(C([O-])=O)O CHEBI:14754|CHEBI:75591|CHEBI:7991 MetaCyc:Peptide-3-hydroxy-L-Aspartates|KEGG:C03957 chebi_ontology owl:Class CHEBI:64898 biolink:NamedThing anionic amino-acid residue An amino-acid residue carrying an overall negative charge. chebi589dcat7 chebi_ontology owl:Class CHEBI:172481 biolink:NamedThing Genipinic acid chebi589dcat7 2-(3-hydroxy-3,4,5,6-tetrahydro-1H-cyclopenta[c]uran-4-yl)-3-methoxy-3-oxopropanoic acid 0 C11H14O6 InChI=1S/C11H14O6/c1-16-10(14)8(9(12)13)6-3-2-5-4-17-11(15)7(5)6/h6,8,11,15H,2-4H2,1H3,(H,12,13) XNIJPPBKASPAIZ-UHFFFAOYSA-N 242.227 242.07904 O1C(O)C=2C(CCC2C1)C(C(OC)=O)C(O)=O HMDB:HMDB0038126|Chemspider:35014515 chebi_ontology owl:Class CHEBI:35692 biolink:NamedThing dicarboxylic acid Any carboxylic acid containing two carboxy groups. chebi589dcat7 dicarboxylic acids|Dicarboxylic acid CHEBI:23692|CHEBI:36172|CHEBI:4501 KEGG:C02028 chebi_ontology owl:Class CHEBI:3960 biolink:NamedThing cupressuflavone A biflavonoid that is obtained by oxidative coupling of two molecules of apigenin resulting in a bond between positions C-8 of the two chromene rings respectively. Isolated from Cupressus sempervirens and Juniperus occidentalis, it exhibits free radical scavenging and antielastase activities. chebi589dcat7 4',4''',5,5'',7,7''-hexahydroxy-8-8''-biflavone|8,8''-Biapigenin|Cupressuflavone|5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-4H,4'H-8,8'-bichromene-4,4'-dione 0 C30H18O10 InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)23-11-21(37)25-17(33)9-19(35)27(29(25)39-23)28-20(36)10-18(34)26-22(38)12-24(40-30(26)28)14-3-7-16(32)8-4-14/h1-12,31-36H LADPNODMUXOPRG-UHFFFAOYSA-N 538.45790 538.09000 Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3c(O)cc(O)c4c3oc(cc4=O)-c3ccc(O)cc3)c2o1 CHEBI:65695 KEGG:C10034|CAS:3952-18-9|PMID:12372862|KNApSAcK:C00001034|PMID:12562084|Reaxys:1278120|PMID:19280159 chebi_ontology owl:Class CHEBI:24698 biolink:NamedThing hydroxyflavone Any flavone in which one or more ring hydrogens are replaced by hydroxy groups. chebi589dcat7 hydroxyflavones chebi_ontology owl:Class CHEBI:106690 biolink:NamedThing (5R,6R,9R)-14-[(4-chlorophenyl)sulfonylamino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide chebi589dcat7 0 C27H37ClN4O6S InChI=1S/C27H37ClN4O6S/c1-17(2)29-27(34)32-14-18(3)25(37-6)15-31(5)26(33)23-12-9-21(13-24(23)38-16-19(32)4)30-39(35,36)22-10-7-20(28)8-11-22/h7-13,17-19,25,30H,14-16H2,1-6H3,(H,29,34)/t18-,19-,25+/m1/s1 JVEUQFVGQSVVLY-RRQZXNHTSA-N 581.126 580.21223 C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C LINCS:LSM-18048 chebi_ontology owl:Class CHEBI:109096 biolink:NamedThing 2-[[4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenyl-2-imidazolyl]thio]-N-(5-methyl-3-isoxazolyl)acetamide chebi589dcat7 0 C23H20N4O4S InChI=1S/C23H20N4O4S/c1-15-12-20(26-31-15)25-21(28)14-32-23-24-19(13-16-8-10-18(30-2)11-9-16)22(29)27(23)17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,25,26,28) LYBGHJWHZSMJAA-UHFFFAOYSA-N 448.496 448.12053 CC1=CC(=NO1)NC(=O)CSC2=NC(=CC3=CC=C(C=C3)OC)C(=O)N2C4=CC=CC=C4 LINCS:LSM-20494 chebi_ontology owl:Class CHEBI:158531 biolink:NamedThing Ala-Thr-Gln chebi589dcat7 (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid 0 C12H22N4O6 InChI=1S/C12H22N4O6/c1-5(13)10(19)16-9(6(2)17)11(20)15-7(12(21)22)3-4-8(14)18/h5-7,9,17H,3-4,13H2,1-2H3,(H2,14,18)(H,15,20)(H,16,19)(H,21,22)/t5-,6+,7-,9-/m0/s1 HCBKAOZYACJUEF-XQXXSGGOSA-N 318.330 318.15393 O[C@@H]([C@H](NC(=O)[C@@H](N)C)C(=O)N[C@@H](CCC(=O)N)C(O)=O)C chebi_ontology owl:Class CHEBI:123647 biolink:NamedThing N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide chebi589dcat7 0 C29H46N4O7S InChI=1S/C29H46N4O7S/c1-19-16-33(20(2)18-34)29(35)25-15-24(31(6)7)12-13-26(25)39-21(3)11-9-10-14-38-27(19)17-32(8)41(36,37)28-22(4)30-40-23(28)5/h12-13,15,19-21,27,34H,9-11,14,16-18H2,1-8H3/t19-,20-,21+,27+/m0/s1 PQVSIMSGGSSCRI-FRUANSSVSA-N 594.765 594.30872 C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=C(ON=C3C)C LINCS:LSM-35089 chebi_ontology owl:Class CHEBI:131775 biolink:NamedThing tricin 5-O-beta-D-glucoside A glycosyloxyflavone that is 3',5'-di-O-methyltricetin (tricin) in which the phenolic hydrogen at position 5 has been replaced by a beta-D-glucopyranosyl group. chebi589dcat7 tricin 5-O-beta-D-glucopyranoside|5-O-beta-D-glucosyltricin|5-O-glucosyltricin|5-O-beta-glucosyltricin|tricin 5-beta-glucoside|Tricin 5-glucoside|Tricin 5-O-beta-D-glucopyranoside|5-glucosyltricin|7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-1-benzopyran-5-yl beta-D-glucopyranoside|tricin 5-beta-D-glucoside|5-O-beta-D-glucopyranosyltricin 0 C23H24O12 InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)12-7-11(26)18-13(33-12)5-10(25)6-14(18)34-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3/t17-,20-,21+,22-,23-/m1/s1 FLSOTPIEFVBPBU-LDBVRRDLSA-N 492.430 492.12678 COC=1C=C(C=C(C1O)OC)C2=CC(C3=C(C=C(C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)=O KNApSAcK:C00004461|PMID:18262577|AGR:IND86009400|LIPID_MAPS_instance:LMPK12110861|PMID:26860358|Reaxys:5681756|CAS:32769-00-9 chebi_ontology owl:Class CHEBI:38686 biolink:NamedThing dihydroxyflavone Any hydroxyflavone in which two ring hydrogens are replaced by hydroxy substituents. chebi589dcat7 dihydroxyflavones CHEBI:25390|CHEBI:23779 chebi_ontology owl:Class CHEBI:82918 biolink:NamedThing hexosyl-(1<->1')-N-acylsphinganine A cerebroside in which the sugar head group is a hexose with unspecified stereochemistry attached to the primary hydroxyl group of N-acylsphinganine. chebi589dcat7 N-acylhexosylsphinganine|N-acyl-monohexosyl-sphinganine|HexCer(d18:0)|monohexosyl (d18:0) 0 C25H48NO8R 490.651 490.33799 CCCCCCCCCCCCCCC[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)NC([*])=O PMID:20671299 chebi_ontology owl:Class CHEBI:23079 biolink:NamedThing cerebroside Any member of a group of glycosphingolipids, also known as monoglycosylceramides, which are important components in animal muscle and nerve cell membranes. chebi589dcat7 cerebrosides|monoglycosylceramides|monoglycosylceramide chebi_ontology owl:Class CHEBI:87191 biolink:NamedThing 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonate An organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonic acid. chebi589dcat7 woodstain scarlet(2-)|woodstain scarlet dianion|7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonate -2 C22H14N4O7S2 InChI=1S/C22H16N4O7S2/c27-19-11-6-14-12-18(34(28,29)30)13-20(35(31,32)33)21(14)22(19)26-25-17-9-7-16(8-10-17)24-23-15-4-2-1-3-5-15/h1-13,27H,(H,28,29,30)(H,31,32,33)/p-2 PIEQFSVTZMAUJA-UHFFFAOYSA-L 510.50000 510.03149 Oc1ccc2cc(cc(c2c1N=Nc1ccc(cc1)N=Nc1ccccc1)S([O-])(=O)=O)S([O-])(=O)=O chebi_ontology owl:Class CHEBI:33554 biolink:NamedThing organosulfonate oxoanion An organic anion obtained by deprotonation of the sufonate group(s) of any organosulfonic acid. chebi589dcat7 organosulfonates|organosulfonate|organosulfonate oxoanions -1 O3SR 80.064 79.95681 *S([O-])(=O)=O chebi_ontology owl:Class CHEBI:88564 biolink:NamedThing PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/P-16:0) chebi589dcat7 GPCho(22:6/16:0)|GPCho(22:6w3/16:0)|PC(22:6w3/16:0)|Lecithin|PC(22:6n3/16:0)|Phosphatidylcholine(38:6)|PC(38:6)|Phosphatidylcholine(22:6/16:0)|Phosphatidylcholine(22:6w3/16:0)|GPCho(22:6n3/16:0)|1-Docosahexaenoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine|GPCho(38:6)|PC(22:6/16:0)|[2-({3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(1Z)-hexadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium|Phosphatidylcholine(22:6n3/16:0)|PC aa C38:6 0 C46H80NO7P InChI=1S/C46H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27,29,33,35,38,41,45H,6-7,9,11-13,15,17-19,21,23,26,28,30-32,34,36-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,29-27-,35-33-,41-38- GJRXIEGNAMFGOV-VEOGPPBOSA-N 790.105 789.56724 C(C(COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)O/C=C\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C HMDB:HMDB0008751|PMID:24023812|MetaCyc:PHOSPHATIDYLCHOLINE|Wikipedia:Lecithin chebi_ontology owl:Class CHEBI:64004 biolink:NamedThing N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol A benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a 3-methylphenyl substituent at position 1, an allyl substituent at position 3, a chloro substituent at position 6 and two hydroxy substituents at positions 7 and 8. High affinity, selective dopamine D1-like receptor agonist. Ki values are 3.2, 3.1, 186, 66, 335, 1167, 1251 and 1385 nM at recombinant D1, D5, D2, D3, D4, 5-HT2A, alpha1A and alpha1B receptors respectively. Stimulates adenylyl cyclase (EC50 = 65 nM) but not phosphoinositide hydrolysis. Induces extreme arousal and hyperlocomotion following subcutaneous administration in monkeys. chebi589dcat7 SK&F 83822|SKF 83822|SK and F 83822|6-chloro-1-(3-methylphenyl)-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol|3-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol 0 C20H22ClNO2 InChI=1S/C20H22ClNO2/c1-3-8-22-9-7-15-16(11-18(23)20(24)19(15)21)17(12-22)14-6-4-5-13(2)10-14/h3-6,10-11,17,23-24H,1,7-9,12H2,2H3 HLNOXCRCYMOMLA-UHFFFAOYSA-N 343.84700 343.13391 Cc1cccc(c1)C1CN(CCc2c1cc(O)c(O)c2Cl)CC=C Reaxys:1551889|LINCS:LSM-36847|Patent:US4192872 chebi_ontology owl:Class CHEBI:65318 biolink:NamedThing cyanophycin macromolecule A poly(amide) macromolecule composed of an aspartic acid backbone with arginine side-groups. chebi589dcat7 L-arginyl-poly [L-aspartic acid]|Cyanophycin|[L-Asp(4-L-Arg)]n|poly (L-beta-aspartyl-L-arginine) 0 (C10H17N5O4)n PMID:20938772|PMID:22244982|Wikipedia:Cyanophycin|PMID:22252992|PMID:19727702|PMID:20922380|KEGG:C19709|PMID:21501699|PMID:21455592|PMID:20038708|PMID:21972133|MetaCyc:Cyanophycin|PMID:22080348 chebi_ontology owl:Class CHEBI:53224 biolink:NamedThing poly(amide) macromolecule A polymer composed of units connected by amide (-NR-C(=O)-) linkages, where R can be H or organyl. chebi589dcat7 polyamides|poly(amides)s|polyamide|poly(amide) chebi_ontology owl:Class CHEBI:109958 biolink:NamedThing (2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one chebi589dcat7 0 C29H34FN3O4 InChI=1S/C29H34FN3O4/c1-19-15-33(20(2)18-34)29(35)25-13-22(24-7-5-6-8-26(24)36-4)14-31-28(25)37-27(19)17-32(3)16-21-9-11-23(30)12-10-21/h5-14,19-20,27,34H,15-18H2,1-4H3/t19-,20-,27-/m0/s1 OEWYWQPTOLBINC-OSOCVKALSA-N 507.597 507.25333 C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)CC4=CC=C(C=C4)F)[C@@H](C)CO LINCS:LSM-21385 chebi_ontology owl:Class CHEBI:68916 biolink:NamedThing cucurbitacin E 2-O-beta-D-glucopyranoside A triterpenoid saponin that is cucurbitacin E attached to a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. Isolated from Machilus yaoshansis it exhibits antineoplastic activity. chebi589dcat7 (4R,9beta,16alpha,23E)-2-(beta-D-glucopyranosyloxy)-16,20-dihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-25-yl acetate 0 C38H54O13 InChI=1S/C38H54O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-14,20-21,23-24,27-30,32,39,41,44-46,48H,11,15-17H2,1-9H3/b13-12+/t20-,21-,23-,24+,27-,28+,29-,30+,32-,35+,36-,37+,38+/m1/s1 QKEJRKXVLGOJMB-YYBMGDPWSA-N 718.82760 718.35644 CC(=O)OC(C)(C)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C PMID:22044245|Reaxys:6628057 chebi_ontology owl:Class CHEBI:106603 biolink:NamedThing N-[(4S,7S,8R)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide chebi589dcat7 0 C25H37N3O5 InChI=1S/C25H37N3O5/c1-6-23(29)26-19-10-11-21-20(12-19)25(31)27(4)14-22(32-5)16(2)13-28(17(3)15-33-21)24(30)18-8-7-9-18/h10-12,16-18,22H,6-9,13-15H2,1-5H3,(H,26,29)/t16-,17-,22-/m0/s1 FTTNYZAODGCOSV-HOIFWPIMSA-N 459.579 459.27332 CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C LINCS:LSM-17961 chebi_ontology owl:Class CHEBI:74303 biolink:NamedThing O-heptanoylcarnitine An O-acylcarnitine that is the O-heptanoyl derivative of carnitine. chebi589dcat7 3-(heptanoyloxy)-4-(trimethylammonio)butanoate 0 C14H27NO4 InChI=1S/C14H27NO4/c1-5-6-7-8-9-14(18)19-12(10-13(16)17)11-15(2,3)4/h12H,5-11H2,1-4H3 VDPCTFWULDLKHT-UHFFFAOYSA-N 273.36850 273.19401 CCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C HMDB:HMDB0013238 chebi_ontology owl:Class CHEBI:33308 biolink:NamedThing carboxylic ester An ester of a carboxylic acid, R(1)C(=O)OR(2), where R(1) = H or organyl and R(2) = organyl. chebi589dcat7 a carboxylic ester|carboxylic esters|carboxylic acid esters|Carboxylic ester 0 CO2R2 44.010 43.98983 [*]C(=O)O[*] CHEBI:13204|CHEBI:23028|CHEBI:3408 KEGG:C02391|Wikipedia:Ester chebi_ontology owl:Class CHEBI:133944 biolink:NamedThing sodium amoxicilloate An organic sodium salt that is the monosodium salt of amoxicilloic acid. chebi589dcat7 sodium (2R,4S)-2-[(R)-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate|amoxicilloic acid sodium salt 0 C16H20N3NaO6S InChI=1S/C16H21N3O6S.Na/c1-16(2)11(15(24)25)19-13(26-16)10(14(22)23)18-12(21)9(17)7-3-5-8(20)6-4-7;/h3-6,9-11,13,19-20H,17H2,1-2H3,(H,18,21)(H,22,23)(H,24,25);/q;+1/p-1/t9-,10+,11+,13-;/m1./s1 OWFQIGGKWCUTRP-ODFUGKNXSA-M 405.403 405.09705 N1[C@H](C(S[C@]1([H])[C@H](NC([C@@H](C2=CC=C(C=C2)O)N)=O)C(=O)O)(C)C)C([O-])=O.[Na+] PMID:27731424 chebi_ontology owl:Class CHEBI:23996 biolink:NamedThing ethyl sulfide An aliphatic sulfide in which the sulfur atom is bonded to at least one ethyl group. chebi589dcat7 ethyl sulfides chebi_ontology owl:Class CHEBI:22327 biolink:NamedThing aliphatic sulfide chebi589dcat7 aliphatic thioether|aliphatic thioethers chebi_ontology owl:Class CHEBI:124286 biolink:NamedThing 4-chloro-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide chebi589dcat7 0 C28H33ClN4O5S InChI=1S/C28H33ClN4O5S/c1-19-15-33(20(2)18-34)28(35)25-14-23(31-39(36,37)24-7-4-22(29)5-8-24)6-9-26(25)38-27(19)17-32(3)16-21-10-12-30-13-11-21/h4-14,19-20,27,31,34H,15-18H2,1-3H3/t19-,20+,27+/m1/s1 RTDBYDGQKCGXQZ-JVAFGIKQSA-N 573.106 572.18602 C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO LINCS:LSM-35728 chebi_ontology owl:Class CHEBI:36062 biolink:NamedThing 3,4-dihydroxybenzoic acid A dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 4. chebi589dcat7 3,4-dihydroxybenzoic acid|3,4-Dihydroxybenzoic acid|Protocatehuic acid|4-Carboxy-1,2-dihydroxybenzene|Protocatechuic acid|4,5-Dihydroxybenzoic acid 0 C7H6O4 InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) YQUVCSBJEUQKSH-UHFFFAOYSA-N 154.120 154.02661 C(=O)(C1=CC(=C(C=C1)O)O)O CHEBI:19879|CHEBI:41912|CHEBI:20270|CHEBI:1380|CHEBI:16798|CHEBI:20272 PMID:21619045|HMDB:HMDB0001856|PMID:22770225|Reaxys:1448841|KEGG:C00230|CAS:99-50-3|MetaCyc:3-4-DIHYDROXYBENZOATE|PMID:19160570|PMID:17709440|KNApSAcK:C00002668|PMID:21569764|PDBeChem:DHB|Wikipedia:Protocatechuic_acid|PMID:20973550|PMID:20840540 chebi_ontology owl:Class CHEBI:97333 biolink:NamedThing 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(pyridine-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide chebi589dcat7 0 C24H28FN3O5 InChI=1S/C24H28FN3O5/c25-18-3-1-2-16(10-18)12-27-23(30)11-20-4-5-21-22(33-20)15-32-14-19(29)13-28(21)24(31)17-6-8-26-9-7-17/h1-3,6-10,19-22,29H,4-5,11-15H2,(H,27,30)/t19-,20+,21-,22+/m1/s1 VWRSVZSWDSMGOW-MBDNFAEBSA-N 457.496 457.20130 C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CC=NC=C3)O)O[C@@H]1CC(=O)NCC4=CC(=CC=C4)F LINCS:LSM-8712 chebi_ontology owl:Class CHEBI:33859 biolink:NamedThing aromatic carboxylic acid Any carboxylic acid in which the carboxy group is directly bonded to an aromatic ring. chebi589dcat7 aromatic carboxylic acids CHEBI:13817|CHEBI:2830|CHEBI:13821 chebi_ontology owl:Class CHEBI:161087 biolink:NamedThing Met-Thr-Ala chebi589dcat7 (2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulanylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid 0 C12H23N3O5S InChI=1S/C12H23N3O5S/c1-6(12(19)20)14-11(18)9(7(2)16)15-10(17)8(13)4-5-21-3/h6-9,16H,4-5,13H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t6-,7+,8-,9-/m0/s1 GMMLGMFBYCFCCX-KZVJFYERSA-N 321.390 321.13584 S(CC[C@H](N)C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@@H](C)C(O)=O)C chebi_ontology owl:Class CHEBI:36276 biolink:NamedThing sodium taurocholate chebi589dcat7 sodium 2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate|taurocholate sodium salt|taurocholic acid sodium salt|taurocholate sodium|sodium taurocholate|monosodium N-choloyltaurinate 0 C26H44NNaO7S InChI=1S/C26H45NO7S.Na/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;/m1./s1 JAJWGJBVLPIOOH-IZYKLYLVSA-M 537.68587 537.27362 [Na+].[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS([O-])(=O)=O CAS:145-42-6|Beilstein:3901620 chebi_ontology owl:Class CHEBI:22868 biolink:NamedThing bile salt A sodium salt of the conjugate of any bile acid with either glycine or taurine. chebi589dcat7 Bile acid|bile salts KEGG:C01558 chebi_ontology owl:Class CHEBI:60129 biolink:NamedThing (1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate The (1R,6S)-enantiomer of cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylate. chebi589dcat7 (1R,2S)-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylate|(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate -1 C7H7O4 InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1/t5-,7+/m0/s1 PUCYIVFXTPWJDD-CAHLUQPWSA-M 155.12810 155.03498 O[C@H]1C=CC=C[C@]1(O)C([O-])=O chebi_ontology owl:Class CHEBI:36465 biolink:NamedThing cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylate The anion resulting from the removal of a proton from the carboxylic acid group of cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid. chebi589dcat7 1,t-2-dihydroxycyclohexa-3,5-diene-r-1-carboxylate|cis-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylate|1,2t-dihydroxycyclohexa-3,5-diene-1r-carboxylate|rel-(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate -1 C7H7O4 155.12808 155.03443 CHEBI:12792|CHEBI:23273 chebi_ontology owl:Class CHEBI:46068 biolink:NamedThing N-[4-(D-prolinosulfonyl)benzoyl]-L-glutamic acid chebi589dcat7 4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINE 0 C17H20N2O9S InChI=1S/C17H20N2O9S/c20-14(21)8-7-12(16(23)24)18-15(22)10-3-5-11(6-4-10)29(27,28)19-9-1-2-13(19)17(25)26/h3-6,12-13H,1-2,7-9H2,(H,18,22)(H,20,21)(H,23,24)(H,25,26)/t12-,13+/m0/s1 NDDOUBGQRWFVQM-QWHCGFSZSA-N 428.415 428.08895 C(C(O)=O)C[C@@H](C(=O)O)NC(C1=CC=C(C=C1)S(N2CCC[C@@H]2C(=O)O)(=O)=O)=O PDBeChem:TP3 chebi_ontology owl:Class CHEBI:21650 biolink:NamedThing N-acyl-L-glutamic acid Any optically active N-acylglutamic acid having L-configuration. chebi589dcat7 N-acyl-L-glutamic acid chebi_ontology owl:Class CHEBI:25876 biolink:NamedThing pentadienoic acid Any 5-carbon fatty acid containing two double bonds. chebi589dcat7 butadiene-1-carboxylic acids|pentadienoic acid|butadiene-1-carboxylic acid 0 C5H6O2 98.100 98.03678 chebi_ontology owl:Class CHEBI:26208 biolink:NamedThing polyunsaturated fatty acid Any fatty acid containing more than one double bond. Acids in this group are reported to have cardioprotective effects; and levels are lowered in chronic fatigue syndrome. chebi589dcat7 PUFAs|polyunsaturated fatty acids|PUFA PMID:17891522|PMID:14977874|PMID:16380690 chebi_ontology owl:Class CHEBI:173023 biolink:NamedThing poriferast-8-en-3beta-ol chebi589dcat7 (3S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 0 C29H50O InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-23,25-26,30H,7-18H2,1-6H3/t20-,21+,22+,23+,25-,26+,28+,29-/m1/s1 YCBMXIIYHMNHDU-IXYHWDSJSA-N 414.718 414.38617 O[C@@H]1C[C@]2([C@@](C3=C([C@]4([C@@]([C@](CC4)([C@@H](CC[C@@H](C(C)C)CC)C)[H])(CC3)C)[H])CC2)(CC1)C)[H] LIPID_MAPS_instance:LMST01040141|Chemspider:4446756 chebi_ontology owl:Class CHEBI:55409 biolink:NamedThing 6-iminocyclohexa-2,4-dienone The monoimine of 1,2-benzoquinone. chebi589dcat7 6-iminocyclohexa-2,4-dien-1-one|6-iminocyclohexa-2,4-dienone|1,2-Benzoquinone monoimine 0 C6H5NO InChI=1S/C6H5NO/c7-5-3-1-2-4-6(5)8/h1-4,7H PEARLFKWERPXDA-UHFFFAOYSA-N 107.11000 107.03711 N=C1C=CC=CC1=O KEGG:C17500|Beilstein:1923648 chebi_ontology owl:Class CHEBI:50193 biolink:NamedThing quinone imine An imine formed formally from a quinone by replacement of one or more atoms of quinonoid oxygen by =NH or =NR. chebi589dcat7 quinone imines|quinoneimines|quinoneimine chebi_ontology owl:Class CHEBI:146104 biolink:NamedThing alpha-L-Fucp-(1->3)-[beta-D-Galp6S-(1->4)-beta-D-GlcpNAc 6S-(1->3)-beta-D-Galp-(1->4)]-D-Glc-OH 2NAc 6S An amino pentasaccharide that is 2-acetamido-2-deoxy-6-O-sulfo-D-glucitol which has been glycosylated at positions 3 and 4 by 6-deoxy-alpha-L-galactopyranosyl and 6-O-sulfo-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl groups, respectively. chebi589dcat7 WURCS=2.0/5,5,4/[h2122h_2*NCC/3=O_6*OSO/3=O/3=O][a1221m-1a_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a2112h-1b_1-5_6*OSO/3=O/3=O]/1-2-3-4-5/a3-b1_a4-c1_c3-d1_d4-e1|6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-O-sulfo-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-6-O-sulfo-D-glucitol|[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-2,6-dihydroxy-1-sulfooxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate 0 C34H60N2O34S3 InChI=1S/C34H60N2O34S3/c1-9-18(42)22(46)24(48)32(63-9)67-27(12(4-37)35-10(2)39)28(13(41)6-60-71(51,52)53)68-34-26(50)30(20(44)14(5-38)64-34)70-31-17(36-11(3)40)21(45)29(16(66-31)8-62-73(57,58)59)69-33-25(49)23(47)19(43)15(65-33)7-61-72(54,55)56/h9,12-34,37-38,41-50H,4-8H2,1-3H3,(H,35,39)(H,36,40)(H,51,52,53)(H,54,55,56)(H,57,58,59)/t9-,12-,13+,14+,15+,16+,17+,18+,19-,20-,21+,22+,23-,24-,25+,26+,27+,28+,29+,30-,31-,32-,33-,34-/m0/s1 ONHQFRFLOBDJNM-XIAUKHJSSA-N 1137.010 1136.21896 O([C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)COS(=O)(=O)O)[C@H](O)[C@H]1NC(=O)C)COS(=O)(=O)O)[C@@H]3[C@@H](O)[C@@H](O[C@@H]([C@@H]3O)CO)O[C@@H]([C@H](O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)[C@@H](NC(=O)C)CO)[C@H](O)COS(=O)(=O)O GlyTouCan:G00705XW|GlyGen:G00705XW chebi_ontology owl:Class CHEBI:141365 biolink:NamedThing sclerodol B A 3beta-hydroxy steroid that is (3beta,5alpha)-4,4,14-trimethylandrost-8-en-3-ol which is substituted by a (3E,6S)-2-methoxy-2-methylhept-3-en-6-yl group at position 17. chebi589dcat7 (3beta,23E)-25-methoxylanosta-8,23-dien-3-ol|sclerodol B 0 C31H52O2 InChI=1S/C31H52O2/c1-21(11-10-17-27(2,3)33-9)22-14-19-31(8)24-12-13-25-28(4,5)26(32)16-18-29(25,6)23(24)15-20-30(22,31)7/h10,17,21-22,25-26,32H,11-16,18-20H2,1-9H3/b17-10+/t21-,22-,25+,26+,29-,30-,31+/m1/s1 KMUGSJNEBPVLKO-PWUQRKGSSA-N 456.745 456.39673 C1[C@]2([C@](C([C@H](C1)O)(C)C)(CCC3=C2CC[C@@]4(C)[C@@]3(C)CC[C@@]4([C@@H](C/C=C/C(OC)(C)C)C)[H])[H])C Reaxys:29689270|PMID:26826733 chebi_ontology owl:Class CHEBI:156472 biolink:NamedThing cyclobutrifluram chebi589dcat7 chebi_ontology owl:Class CHEBI:37143 biolink:NamedThing organofluorine compound An organofluorine compound is a compound containing at least one carbon-fluorine bond. chebi589dcat7 fluororganische Verbindungen|organofluorine compound|fluoroorganics|fluoroorganic compounds|organofluorine compounds|fluoroorganic compound 0 FR 18.998 18.99840 *F MetaCyc:Fluorides chebi_ontology owl:Class CHEBI:154594 biolink:NamedThing (2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid chebi589dcat7 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-beta-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galacto-hexopyranosyl-(1->4)-beta-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galacto-hexopyranose|WURCS=2.0/4,5,4/[a2112h-1x_1-5_2*NCC/3=O][a2112h-1b_1-5][a2112h-1a_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-2-4/a3-b1_b4-c1_c3-d1_d3-e2|NeuAc(a2-3)Gal(b1-3)GalNAc(a1-4)Gal(b1-3)GalNAc 0 C39H65N3O29 InChI=1S/C39H65N3O29/c1-10(48)40-19-13(51)4-39(38(61)62,70-32(19)22(53)14(52)5-43)71-33-25(56)17(8-46)65-37(28(33)59)69-31-21(42-12(3)50)35(64-16(7-45)24(31)55)67-29-18(9-47)66-36(27(58)26(29)57)68-30-20(41-11(2)49)34(60)63-15(6-44)23(30)54/h13-37,43-47,51-60H,4-9H2,1-3H3,(H,40,48)(H,41,49)(H,42,50)(H,61,62)/t13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25-,26+,27+,28+,29-,30+,31+,32+,33-,34?,35+,36-,37-,39-/m0/s1 GXULNYOJXVRSJA-FMXFNGPZSA-N 1039.941 1039.37037 O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@@H]3[C@@H](NC(=O)C)C(O[C@@H]([C@@H]3O)CO)O)O[C@@H]([C@@H]1O)CO)[C@@H]4O[C@@H]([C@H](O)[C@H](O[C@]5(O[C@H]([C@H](NC(=O)C)[C@@H](O)C5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)CO GlyGen:G86469VE|GlyTouCan:G86469VE chebi_ontology owl:Class CHEBI:112462 biolink:NamedThing N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,1-dimethyl-6-indolecarboxamide chebi589dcat7 0 C26H36N6O4 InChI=1S/C26H36N6O4/c1-18-13-32(19(2)16-33)25(34)6-5-10-31-14-22(27-28-31)17-36-24(18)15-30(4)26(35)21-8-7-20-9-11-29(3)23(20)12-21/h7-9,11-12,14,18-19,24,33H,5-6,10,13,15-17H2,1-4H3/t18-,19-,24+/m0/s1 BWTMYHAPSQQINJ-AXHZCLLHSA-N 496.603 496.27980 C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)C3=CC4=C(C=C3)C=CN4C)N=N2)[C@@H](C)CO LINCS:LSM-23874 chebi_ontology owl:Class CHEBI:76642 biolink:NamedThing (3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosapentaenoyl-CoA An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosapentaenoic acid. chebi589dcat7 (R)-3-hydroxy-(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA|3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosa-7,10,13,16,19-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}|(3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosapentaenoyl-coenzyme A|(R)-3-hydroxy-(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-coenzyme A 0 C43H68N7O18P3S InChI=1S/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-32,36-38,42,51,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b6-5-,9-8-,12-11-,15-14-,18-17-/t31-,32-,36-,37-,38+,42-/m1/s1 KIDYDCLNVXONEF-PYBSMVOOSA-N 1096.02200 1095.35544 CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12 chebi_ontology owl:Class CHEBI:51006 biolink:NamedThing unsaturated fatty acyl-CoA A fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any unsaturated fatty acid. chebi589dcat7 unsaturated acyl-CoA|dehydroacyl-CoA|unsaturated FA-CoA|unsaturated fatty acyl-CoAs|unsaturated fatty acyl-coenzyme A|dehydroacyl-CoAs CHEBI:23917|CHEBI:61913|CHEBI:23589 PMID:13152086 chebi_ontology owl:Class CHEBI:62442 biolink:NamedThing soyasapogenol A 3-O-beta-glucuronide A triterpenoid saponin that is the 3-O-beta-glucuronide of soyasapogenol A. chebi589dcat7 soyasapogenol A monoglucuronide|soyasapogenol A-3-O-beta-glucuronide|soyasapogenol A-3-O-glucuronide|(3beta,21beta,22beta)-21,22,24-trihydroxyolean-12-en-3-yl beta-D-glucopyranosiduronic acid 0 C36H58O10 InChI=1S/C36H58O10/c1-31(2)16-19-18-8-9-21-33(4)12-11-22(45-30-25(40)23(38)24(39)26(46-30)29(43)44)34(5,17-37)20(33)10-13-36(21,7)35(18,6)15-14-32(19,3)28(42)27(31)41/h8,19-28,30,37-42H,9-17H2,1-7H3,(H,43,44)/t19-,20+,21+,22-,23-,24-,25+,26-,27-,28+,30+,32+,33-,34+,35+,36+/m0/s1 CZJIMKNMPZTDKL-KYCUXGCASA-N 650.83970 650.40300 [H][C@@]12CC(C)(C)[C@@H](O)[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C PMID:12172845 chebi_ontology owl:Class CHEBI:61778 biolink:NamedThing triterpenoid saponin A terpene glycoside in which the terpene moiety is a triterpenoid. chebi589dcat7 triterpene glycosides|triterpenoid saponins|triterpene glycoside Wikipedia:Triterpenoid_saponin chebi_ontology owl:Class CHEBI:68125 biolink:NamedThing thunberginol F 7-O-beta-D-glucopyranoside An isobenzofuranone that is thunberginol F attached to a beta-D-glucopyranosyl group at position 4 via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica . chebi589dcat7 (1Z)-1-(3,4-dihydroxybenzylidene)-3-oxo-1,3-dihydro-2-benzofuran-4-yl beta-D-glucopyranoside 0 C21H20O10 InChI=1S/C21H20O10/c22-8-15-17(25)18(26)19(27)21(31-15)30-13-3-1-2-10-14(29-20(28)16(10)13)7-9-4-5-11(23)12(24)6-9/h1-7,15,17-19,21-27H,8H2/b14-7-/t15-,17-,18+,19-,21-/m1/s1 QJVBIFNWYBLVDD-APMKNHDFSA-N 432.37750 432.10565 OC[C@H]1O[C@@H](Oc2cccc3\C(OC(=O)c23)=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O Reaxys:21646962|PMID:21650157 chebi_ontology owl:Class CHEBI:70331 biolink:NamedThing (+)-morelloflavone A biflavonoid found in Rheedia edulis and Garcinia livingstonei. chebi589dcat7 Fukugetin|(2R,3S)-2'-(3,4-dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H,4'H-[3,8'-bi-1-benzopyran]-4,4'-dione 0 C30H20O11 InChI=1S/C30H20O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-11,27,29,31-37H/t27-,29+/m1/s1 GFWPWSNIXRDQJC-PXJZQJOASA-N 556.47320 556.10056 Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(O)c2C(=O)[C@H]1c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)c(O)c1 CAS:16851-21-1|Wikipedia:Morelloflavone|KNApSAcK:C00006435|Reaxys:1633274|PMID:21028890 chebi_ontology owl:Class CHEBI:50128 biolink:NamedThing biflavonoid A flavonoid oligomer that is obtained by the oxidative coupling of at least two units of aryl-substituted benzopyran rings or its substituted derivatives, resulting in the two ring systems being joined together by a single atom or bond. chebi589dcat7 diflavonoid|biflavonoids|diflavonoids Wikipedia:Biflavonoid chebi_ontology owl:Class CHEBI:132384 biolink:NamedThing wilfordinine B A sesquiterpene alkaloid that is isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. chebi589dcat7 0 C38H47NO19 InChI=1S/C38H47NO19/c1-16-23-11-12-39-13-24(23)32(46)51-14-34(8)25-26(52-18(3)41)30(55-21(6)44)37(15-50-17(2)40)31(56-22(7)45)27(53-19(4)42)29(57-33(47)35(16,9)48)36(10,49)38(37,58-34)28(25)54-20(5)43/h11-13,16,25-31,48-49H,14-15H2,1-10H3/t16-,25-,26-,27+,28-,29+,30-,31+,34+,35-,36+,37-,38+/m1/s1 GGYHKBFLZJPIPM-RBHPRBKBSA-N 821.777 821.27423 [C@@]1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(C)=O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C5=C([C@H]1C)C=CN=C5)=O)(C)O4)C)[H])=O)(C)O KNApSAcK:C00046977|CAS:262599-03-1 chebi_ontology owl:Class CHEBI:26416 biolink:NamedThing pyridine alkaloid chebi589dcat7 pyridine alkaloids chebi_ontology owl:Class CHEBI:16832 biolink:NamedThing kievitone A hydroxyisoflavanone that is isoflavanone with hydroxy substituents at positions 5, 7, 2' and 4' and a prenyl group at position 8. chebi589dcat7 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one|kievitone|Kievitone 0 C20H20O6 InChI=1S/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3 MERHMOCEIBOOMA-UHFFFAOYSA-N 356.36920 356.12599 CC(C)=CCc1c(O)cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O CHEBI:6135|CHEBI:24984|CHEBI:14493 KEGG:C01590|HMDB:HMDB0034213|AGR:IND23253127|AGR:IND44293716|LIPID_MAPS_instance:LMPK12050479|PMID:16665944|KNApSAcK:C00002541|MetaCyc:KIEVITONE-CPD|PMID:21133423|CAS:40105-60-0|PMID:7794275 chebi_ontology owl:Class CHEBI:72739 biolink:NamedThing hydroxyisoflavanone Any member of the class of isoflavanones with at least one hydroxy substituent. chebi589dcat7 hydroxyisoflavanones chebi_ontology owl:Class CHEBI:21894 biolink:NamedThing N6-myristoyl-L-lysine chebi589dcat7 chebi_ontology owl:Class CHEBI:21776 biolink:NamedThing N-myristoyl amino acid chebi589dcat7 chebi_ontology owl:Class CHEBI:29443 biolink:NamedThing selenocyanato group chebi589dcat7 -SeCN|NCSe-|selenocyanato 0 CNSe 104.97744 105.91960 C([Se]*)#N chebi_ontology owl:Class CHEBI:24433 biolink:NamedThing group A defined linked collection of atoms or a single atom within a molecular entity. chebi589dcat7 grupo|groupe|Rest|group|Gruppe|grupos chebi_ontology owl:Class CHEBI:58679 biolink:NamedThing 17-O-acetylajmalinium Conjugate acid of 17-O-acetylajmaline. chebi589dcat7 (17R,21alpha)-21-hydroxyajmalan-4-ium-17-yl acetate|17-O-acetylajmaline +1 C22H29N2O3 InChI=1S/C22H28N2O3/c1-4-12-13-9-16-19-22(14-7-5-6-8-15(14)23(19)3)10-17(24(16)21(12)26)18(13)20(22)27-11(2)25/h5-8,12-13,16-21,26H,4,9-10H2,1-3H3/p+1/t12-,13-,16-,17-,18?,19-,20+,21+,22+/m0/s1 SRISWFJLVRCABV-HUXZXPIYSA-O 369.47730 369.21727 [H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)[NH+]1[C@H]1C[C@]4([C@H](OC(C)=O)C31)[C@H]2N(C)c1ccccc41 chebi_ontology owl:Class CHEBI:148872 biolink:NamedThing (2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid chebi589dcat7 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->6)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-alpha-D-manno-hexopyranosyl-(1->6)-[alpha-D-manno-hexopyranosyl-(1->3)]-beta-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-[6-deoxy-alpha-L-galacto-hexopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-gluco-hexopyranose|WURCS=2.0/6,9,8/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][a1221m-1a_1-5]/1-1-2-3-3-1-4-5-6/a4-b1_a6-i1_b4-c1_c3-d1_c6-e1_e2-f1_f4-g1_g6-h2|NeuAc(a2-6)Gal(b1-4)GlcNAc(b1-2)Man(a1-6)[Man(a1-3)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]b-GlcNAc 0 C65H108N4O48 InChI=1S/C65H108N4O48/c1-15-33(81)42(90)46(94)59(104-15)101-13-28-52(39(87)30(56(98)105-28)67-17(3)76)112-57-31(68-18(4)77)40(88)51(25(11-74)108-57)114-62-49(97)54(115-60-47(95)43(91)35(83)22(8-71)106-60)38(86)26(110-62)12-102-63-55(45(93)36(84)23(9-72)107-63)116-58-32(69-19(5)78)41(89)50(24(10-73)109-58)113-61-48(96)44(92)37(85)27(111-61)14-103-65(64(99)100)6-20(79)29(66-16(2)75)53(117-65)34(82)21(80)7-70/h15,20-63,70-74,79-98H,6-14H2,1-5H3,(H,66,75)(H,67,76)(H,68,77)(H,69,78)(H,99,100)/t15-,20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44-,45-,46-,47-,48+,49-,50+,51+,52+,53+,54-,55-,56+,57-,58-,59+,60+,61-,62-,63-,65+/m0/s1 IOVDDFNVBOIDLY-GDJDRXOFSA-N 1713.559 1712.61330 O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)O)[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O)CO)[C@@H]4O)CO[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@H](O)[C@H](O)[C@H]8O)CO[C@]9(O[C@H]([C@H](NC(=O)C)[C@@H](O)C9)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H]7NC(=O)C)CO)CO GlyGen:G30109UP|GlyTouCan:G30109UP chebi_ontology owl:Class CHEBI:66908 biolink:NamedThing SMO receptor antagonist An antagonist that interferes with the action of smoothened (SMO) receptor. chebi589dcat7 SMO receptor antagonists|smoothened antagonist|smoothened receptor antagonist|smoothened receptor antagonists|smoothened antagonists Wikipedia:Smoothened chebi_ontology owl:Class CHEBI:48706 biolink:NamedThing antagonist Substance that attaches to and blocks cell receptors that normally bind naturally occurring substances. chebi589dcat7 antagoniste|antagonista|antagonist|antagonists chebi_ontology owl:Class CHEBI:91168 biolink:NamedThing phosphatidylcholine 20:5 A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two phosphatidyl acyl groups contain a total of 20 carbons and 5 double bonds. chebi589dcat7 GPCho 20:5|PC 20:5 0 C28H46NO8P 311.226 555.29610 [C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)* chebi_ontology owl:Class CHEBI:105354 biolink:NamedThing 2,2,2-trifluoro-N-[2-(1H-indol-3-yl)ethyl]acetamide chebi589dcat7 0 C12H11F3N2O InChI=1S/C12H11F3N2O/c13-12(14,15)11(18)16-6-5-8-7-17-10-4-2-1-3-9(8)10/h1-4,7,17H,5-6H2,(H,16,18) KDFCROJYVJQVQK-UHFFFAOYSA-N 256.228 256.08235 C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C(F)(F)F LINCS:LSM-16717 chebi_ontology owl:Class CHEBI:145723 biolink:NamedThing trifluoroacetamide chebi589dcat7 chebi_ontology owl:Class CHEBI:4874 biolink:NamedThing etaconazole A member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by 2,4-dichlorophenyl and 1,2,4-triazol-1-ylmethyl groups and at position 4 by an ethyl group. An obsolete fungicide that was used to control powdery mildew on fruit and other crops. chebi589dcat7 1-((2-(2,4-Dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl)methyl)-1H-1,2,4-triazole|CGA 64251 0 C14H15Cl2N3O2 InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3 DWRKFAJEBUWTQM-UHFFFAOYSA-N 328.19400 327.05413 CCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl Reaxys:834090|CAS:60207-93-4|Patent:NZ587951|KEGG:C11293|PPDB:1196 chebi_ontology owl:Class CHEBI:67642 biolink:NamedThing (-)-(7''R,8''S)-4'',5,7-trihydroxy-3',3'',5'-trimethoxy-4',8''-oxyflavonolignan-7'',9''-diol A flavonolignan isolated from the stems of natural product found in Sinocalamus affinis. chebi589dcat7 tricin-4'-O-(erythro-beta-guaiacylglyceryl) ether|2-(4-{[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 0 C27H26O11 InChI=1S/C27H26O11/c1-34-20-6-13(4-5-16(20)30)26(33)24(12-28)38-27-22(35-2)7-14(8-23(27)36-3)19-11-18(32)25-17(31)9-15(29)10-21(25)37-19/h4-11,24,26,28-31,33H,12H2,1-3H3/t24-,26+/m0/s1 WXNJNHFYIWEHIL-AZGAKELHSA-N 526.48870 526.14751 COc1cc(ccc1O)[C@@H](O)[C@H](CO)Oc1c(OC)cc(cc1OC)-c1cc(=O)c2c(O)cc(O)cc2o1 Reaxys:21559782|PMID:21469695 chebi_ontology owl:Class CHEBI:116065 biolink:NamedThing N-[(4R,7S,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide chebi589dcat7 0 C28H39N3O5 InChI=1S/C28H39N3O5/c1-7-27(32)29-22-12-13-25-23(14-22)28(33)30(4)17-26(35-6)19(2)15-31(20(3)18-36-25)16-21-10-8-9-11-24(21)34-5/h8-14,19-20,26H,7,15-18H2,1-6H3,(H,29,32)/t19-,20+,26+/m0/s1 KZQLWMFDTATSFP-OUDXUNEISA-N 497.627 497.28897 CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C LINCS:LSM-27521 chebi_ontology owl:Class CHEBI:73775 biolink:NamedThing 7,4'-dihydroxy-8,3'-dimethoxyflavanone A dihydroxyflavanone having the two hydroxy groups located at the C-4' and -7 positions and two additional methoxy substituent at the C-3' and 8-positions. chebi589dcat7 7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-2,3-dihydro-4H-chromen-4-one 0 C17H16O6 InChI=1S/C17H16O6/c1-21-15-7-9(3-5-11(15)18)14-8-13(20)10-4-6-12(19)17(22-2)16(10)23-14/h3-7,14,18-19H,8H2,1-2H3 UKCAIYJHVFWSRN-UHFFFAOYSA-N 316.30530 316.09469 COc1cc(ccc1O)C1CC(=O)c2ccc(O)c(OC)c2O1 Reaxys:7939130|LIPID_MAPS_instance:LMPK12140097 chebi_ontology owl:Class CHEBI:140351 biolink:NamedThing 3'-methoxyflavanones Any methoxyflavanone having a methoxy substituent located at position 3'. chebi589dcat7 a 3'-methoxyflavanone 0 C16H5O3R9 245.210 245.02387 C1(=C(C(=C(C2=C1OC(C(C2=O)*)C3=C(C(=C(C(=C3*)*)*)OC)*)*)*)*)* chebi_ontology owl:Class CHEBI:146917 biolink:NamedThing CID 91860167 chebi589dcat7 WURCS=2.0/7,18,17/[h2122h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][a1221m-1a_1-5]/1-2-3-4-2-5-6-2-5-6-4-2-5-6-2-5-6-7/a4-b1_a6-r1_b4-c1_c3-d1_c6-k1_d2-e1_d4-h1_e4-f1_f6-g2_h4-i1_i3-j2_k2-l1_k6-o1_l4-m1_m3-n2_o4-p1_p3-q2 0 C140H230N10O102 InChI=1S/C140H230N10O102/c1-34-76(184)93(201)96(204)125(223-34)219-30-54(183)103(77(185)45(16-151)141-35(2)165)236-121-72(147-41(8)171)89(197)106(60(26-161)228-121)239-127-99(207)114(243-132-119(245-124-75(150-44(11)174)91(199)105(59(25-160)231-124)238-126-97(205)94(202)82(190)66(234-126)33-222-137(133(211)212)12-46(175)67(142-36(3)166)110(246-137)78(186)50(179)17-152)98(206)109(63(29-164)232-132)237-122-73(148-42(9)172)90(198)107(61(27-162)229-122)241-129-101(209)116(85(193)56(22-157)225-129)251-139(135(215)216)14-48(177)69(144-38(5)168)112(248-139)80(188)52(181)19-154)87(195)65(233-127)32-221-131-118(244-123-74(149-43(10)173)92(200)108(62(28-163)230-123)242-130-102(210)117(86(194)57(23-158)226-130)252-140(136(217)218)15-49(178)70(145-39(6)169)113(249-140)81(189)53(182)20-155)95(203)83(191)64(235-131)31-220-120-71(146-40(7)170)88(196)104(58(24-159)227-120)240-128-100(208)115(84(192)55(21-156)224-128)250-138(134(213)214)13-47(176)68(143-37(4)167)111(247-138)79(187)51(180)18-153/h34,45-132,151-164,175-210H,12-33H2,1-11H3,(H,141,165)(H,142,166)(H,143,167)(H,144,168)(H,145,169)(H,146,170)(H,147,171)(H,148,172)(H,149,173)(H,150,174)(H,211,212)(H,213,214)(H,215,216)(H,217,218)/t34-,45-,46-,47-,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82-,83+,84-,85-,86-,87+,88+,89+,90+,91+,92+,93+,94-,95-,96-,97+,98-,99-,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114-,115-,116-,117-,118-,119-,120+,121-,122-,123-,124-,125+,126-,127-,128-,129-,130-,131-,132+,137+,138-,139-,140-/m0/s1 LNNRSYOISAKWPS-UVWIXWKESA-N 3685.348 3683.31179 O([C@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@]4(O[C@H]([C@H](NC(=O)C)[C@@H](O)C4)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]3O)CO)[C@H](O)[C@H]2NC(=O)C)CO)[C@H](O)[C@@H]1O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O)[C@H]6O)CO[C@]7(O[C@H]([C@H](NC(=O)C)[C@@H](O)C7)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H]5NC(=O)C)CO)CO)[C@H]8[C@H](O)[C@H](O[C@@H](O[C@H]9[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]9CO)O[C@@H]([C@H](O)[C@@H](NC(=O)C)CO)[C@H](O)CO[C@@H]%10O[C@H]([C@@H](O)[C@@H](O)[C@@H]%10O)C)[C@H]8O)CO[C@H]%11O[C@@H]([C@@H](O)[C@H](O)[C@@H]%11O[C@@H]%12O[C@@H]([C@@H](O[C@@H]%13O[C@@H]([C@H](O)[C@H](O[C@]%14(O[C@H]([C@H](NC(=O)C)[C@@H](O)C%14)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]%13O)CO)[C@H](O)[C@H]%12NC(=O)C)CO)CO[C@@H]%15O[C@@H]([C@@H](O[C@@H]%16O[C@@H]([C@H](O)[C@H](O[C@]%17(O[C@H]([C@H](NC(=O)C)[C@@H](O)C%17)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]%16O)CO)[C@H](O)[C@H]%15NC(=O)C)CO GlyGen:G06059DJ|GlyTouCan:G06059DJ chebi_ontology owl:Class CHEBI:89434 biolink:NamedThing DG(22:5(4Z,7Z,10Z,13Z,16Z)/16:0/0:0) chebi589dcat7 (2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate|DG(22:5/16:0)|Diacylglycerol|DG(38:5)|DAG(38:5)|DAG(22:5/16:0)|DAG(22:5w6/16:0)|Diacylglycerol(22:5w6/16:0)|DAG(22:5n6/16:0)|Diacylglycerol(22:5/16:0)|DG(22:5n6/16:0)|Diacylglycerol(22:5n6/16:0)|DG(22:5w6/16:0)|1-Docosapentaenoyl-2-palmitoyl-sn-glycerol|1-Osbondoyl-2-palmitoyl-sn-glycerol|Diglyceride|Diacylglycerol(38:5) 0 C41H70O5 InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24-25,29,31,39,42H,3-10,12,14-16,19,22-23,26-28,30,32-38H2,1-2H3/b13-11-,18-17-,21-20-,25-24-,31-29-/t39-/m0/s1 BKMYQEAEUFOEQK-XLFMNSAVSA-N 642.993 642.52233 C([C@@](COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O HMDB:HMDB0007707|PMID:20671299 chebi_ontology owl:Class CHEBI:89836 biolink:NamedThing propionylglycine A N-acylglycine obtained by formal condensation of the carboxy group of propionic acid with the amino group of glycine. chebi589dcat7 propionylaminoacetic acid|N-Propionylglycine|propanoylglycine|N-Propionyl-Glycine|2-propanamidoacetic acid|N-propanoylglycine|propanamidoacetic acid 0 C5H9NO3 InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9) WOMAZEJKVZLLFE-UHFFFAOYSA-N 131.130 131.05824 C(CNC(=O)CC)(=O)O PMID:7313494|CAS:21709-90-0|PMID:5033805|HMDB:HMDB0000783|PMID:15069406|Reaxys:1759032 chebi_ontology owl:Class CHEBI:16180 biolink:NamedThing N-acylglycine An N-acyl-amino acid in which amino acid specified is glycine. chebi589dcat7 N-Acylglycine 0 C3H4NO3R 102.06880 102.01912 OC(=O)CNC([*])=O CHEBI:7238|CHEBI:21660|CHEBI:12484 MetaCyc:CPD-426|KEGG:C02055 chebi_ontology owl:Class CHEBI:107573 biolink:NamedThing 2-(4-benzoylphenoxy)-N-(4-methylcyclohexyl)acetamide chebi589dcat7 0 C22H25NO3 InChI=1S/C22H25NO3/c1-16-7-11-19(12-8-16)23-21(24)15-26-20-13-9-18(10-14-20)22(25)17-5-3-2-4-6-17/h2-6,9-10,13-14,16,19H,7-8,11-12,15H2,1H3,(H,23,24) SQUICWHZPHIFGR-UHFFFAOYSA-N 351.440 351.18344 CC1CCC(CC1)NC(=O)COC2=CC=C(C=C2)C(=O)C3=CC=CC=C3 LINCS:LSM-18929 chebi_ontology owl:Class CHEBI:22726 biolink:NamedThing benzophenones Any aromatic ketone in which the carbonyl group is bonded to 2 phenyl groups. chebi589dcat7 chebi_ontology owl:Class CHEBI:17593 biolink:NamedThing maltooligosaccharide A glucooligosaccharide derived from glucose monomers linked via alpha-D-1,4 bonds as in maltose. The term is commonly applied to the series of linear oligosaccharides composed of two, three, four, five and six such units of glucose. chebi589dcat7 (1->4)-alpha-D-glucooligosaccharides|maltooligosaccharides CHEBI:543|CHEBI:11169|CHEBI:64478|CHEBI:18926 chebi_ontology owl:Class CHEBI:24268 biolink:NamedThing glucooligosaccharide An oligosaccharide comprised of glucose residues. chebi589dcat7 glucooligosaccharides chebi_ontology owl:Class CHEBI:29161 biolink:NamedThing Tyr-tRNA(Tyr) chebi589dcat7 L-Tyrosyl-tRNA(Tyr)|Tyr-tRNA(Tyr) CHEBI:13185|CHEBI:6318 KEGG:C02839 chebi_ontology owl:Class CHEBI:2651 biolink:NamedThing alpha-aminoacyl-tRNA Any ribonucleic acid that is transfer RNA in which one or more of the free OH groups carries an alpha-aminoacyl group. chebi589dcat7 Aminoacyl-tRNA C12H19NO11PR3(C5H8O6PR)n KEGG:C05156 chebi_ontology owl:Class CHEBI:119291 biolink:NamedThing LSM-30740 chebi589dcat7 0 C30H39N3O3 InChI=1S/C30H39N3O3/c1-20-15-33(21(2)18-34)30(35)29-28(25-11-7-8-12-26(25)32(29)4)24-10-6-5-9-23(24)19-36-27(20)17-31(3)16-22-13-14-22/h5-12,20-22,27,34H,13-19H2,1-4H3/t20-,21-,27+/m1/s1 LKZZFECXVBIFRU-GNMOFYLKSA-N 489.650 489.29914 C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)CC4CC4)C5=CC=CC=C5N2C)[C@H](C)CO LINCS:LSM-30740 chebi_ontology owl:Class CHEBI:76498 biolink:NamedThing coral metabolite Any animal metabolite produced during a metabolic reaction in corals (marine invertebrates). chebi589dcat7 coral metabolites chebi_ontology owl:Class CHEBI:75767 biolink:NamedThing animal metabolite Any eukaryotic metabolite produced during a metabolic reaction in animals that include diverse creatures from sponges, insects to mammals. chebi589dcat7 animal metabolites CHEBI:77721|CHEBI:77743 chebi_ontology owl:Class CHEBI:133572 biolink:NamedThing 2'-alpha-mannosyl-L-tryptophan zwitterion An L-alpha-amino acid zwitterion that is 2'-alpha-mannosyl-L-tryptophan in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. chebi589dcat7 2'-alpha-D-mannosyl-L-tryptophan zwitterion|2'-alpha-mannosyltryptophan zwitterion|2'-alpha-D-mannosyltryptophan zwitterion|(1R)-1,5-anhydro-1-{3-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-indol-2-yl}-D-mannitol 0 C17H22N2O7 InChI=1S/C17H22N2O7/c18-9(17(24)25)5-8-7-3-1-2-4-10(7)19-12(8)16-15(23)14(22)13(21)11(6-20)26-16/h1-4,9,11,13-16,19-23H,5-6,18H2,(H,24,25)/t9-,11+,13+,14-,15-,16+/m0/s1 CPXSBHKDEPPWIX-RAYCSJGISA-N 366.366 366.14270 O1[C@@H]([C@H]([C@H]([C@@H]([C@H]1CO)O)O)O)C2=C(C3=C(N2)C=CC=C3)C[C@@H](C(=O)[O-])[NH3+] chebi_ontology owl:Class CHEBI:6146 biolink:NamedThing kuwanone G A tetrahydroxyflavone isolated from the root barks of Morus alba and has been shown to exhibit anti-inflammatory activity. chebi589dcat7 Kuwanone G|8-[(1R,2S,3S)-2-(2,4-dihydroxybenzoyl)-2',4'-dihydroxy-5-methyl[1,2,3,6-tetrahydro[1,1'-biphenyl]]-3-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4H-1-benzopyran-4-one 0 C40H36O11 InChI=1S/C40H36O11/c1-18(2)4-8-26-38(50)36-33(48)17-32(47)35(40(36)51-39(26)25-11-7-22(43)16-31(25)46)28-13-19(3)12-27(23-9-5-20(41)14-29(23)44)34(28)37(49)24-10-6-21(42)15-30(24)45/h4-7,9-11,13-17,27-28,34,41-48H,8,12H2,1-3H3/t27-,28-,34-/m0/s1 APPXYONGBIXGRO-AIQWNVMPSA-N 692.70720 692.22576 CC(C)=CCc1c(oc2c([C@H]3C=C(C)C[C@H]([C@@H]3C(=O)c3ccc(O)cc3O)c3ccc(O)cc3O)c(O)cc(O)c2c1=O)-c1ccc(O)cc1O KEGG:C10099|KNApSAcK:C00001063|PMID:23806866|CAS:75629-19-5 chebi_ontology owl:Class CHEBI:38684 biolink:NamedThing tetrahydroxyflavone Any hydroxyflavone carrying four hydroxy substituents. chebi589dcat7 tetrahydroxyflavones|tetrahydroxyflavone CHEBI:26924|CHEBI:27117 chebi_ontology owl:Class CHEBI:172635 biolink:NamedThing Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside chebi589dcat7 methyl 4-hydroxy-3-(3-methylbut-2-enyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate 0 C19H26O9 InChI=1S/C19H26O9/c1-9(2)4-5-10-6-11(18(25)26-3)7-12(14(10)21)27-19-17(24)16(23)15(22)13(8-20)28-19/h4,6-7,13,15-17,19-24H,5,8H2,1-3H3 OZKMIACEGRRXQA-UHFFFAOYSA-N 398.408 398.15768 O1C(C(O)C(O)C(O)C1OC=2C(O)=C(C=C(C2)C(OC)=O)CC=C(C)C)CO HMDB:HMDB0040121 chebi_ontology owl:Class CHEBI:26848 biolink:NamedThing tannin Any of a group of astringent polyphenolic vegetable principles or compounds, chiefly complex glucosides of catechol and pyrogallol. chebi589dcat7 tannins Wikipedia:Tannin chebi_ontology owl:Class CHEBI:141498 biolink:NamedThing hemiaminal ether An organic amino compound that is a hemiaminal in which the hydrogen atom of the hydroxy group has been replaced by an organyl group. General formula: R2C(OR')NR2 ( R =/= H ). Also known as alpha-amino ethers. chebi589dcat7 alpha-amino ethers|alpha-amino ether|hemiaminal ethers 0 CNOR5 42.017 41.99799 N(C(O*)(*)*)(*)* chebi_ontology owl:Class CHEBI:50047 biolink:NamedThing organic amino compound A compound formally derived from ammonia by replacing one, two or three hydrogen atoms by organyl groups. chebi589dcat7 organic amino compounds chebi_ontology owl:Class CHEBI:123472 biolink:NamedThing 1-(1,3-benzodioxol-5-yl)-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]urea chebi589dcat7 0 C26H30N4O6 InChI=1S/C26H30N4O6/c31-16-24-21(28-26(33)27-18-6-9-22-23(14-18)35-17-34-22)8-7-20(36-24)15-25(32)30-12-10-29(11-13-30)19-4-2-1-3-5-19/h1-9,14,20-21,24,31H,10-13,15-17H2,(H2,27,28,33)/t20-,21+,24-/m1/s1 JSIXEHNVWQRETH-ZFGGDYGUSA-N 494.541 494.21653 C1CN(CCN1C2=CC=CC=C2)C(=O)C[C@H]3C=C[C@@H]([C@H](O3)CO)NC(=O)NC4=CC5=C(C=C4)OCO5 LINCS:LSM-34914 chebi_ontology owl:Class CHEBI:111551 biolink:NamedThing 3-cyclohexyl-1-[[(2R,3S)-8-[(4-fluorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea chebi589dcat7 0 C29H39FN4O6S InChI=1S/C29H39FN4O6S/c1-19-16-34(20(2)18-35)28(36)25-15-23(32-41(38,39)24-12-9-21(30)10-13-24)11-14-26(25)40-27(19)17-33(3)29(37)31-22-7-5-4-6-8-22/h9-15,19-20,22,27,32,35H,4-8,16-18H2,1-3H3,(H,31,37)/t19-,20-,27-/m0/s1 GFSCIXLFWMXIKM-OSOCVKALSA-N 590.709 590.25743 C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO LINCS:LSM-22965 chebi_ontology owl:Class CHEBI:105185 biolink:NamedThing N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(2-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide chebi589dcat7 0 C32H33N3O7 InChI=1S/C32H33N3O7/c1-20-16-35(21(2)18-36)32(38)25-13-22(9-10-23-7-5-6-8-26(23)39-4)15-33-30(25)42-29(20)17-34(3)31(37)24-11-12-27-28(14-24)41-19-40-27/h5-8,11-15,20-21,29,36H,16-19H2,1-4H3/t20-,21-,29+/m0/s1 MIOBFWIJYZOKSQ-LRZFZUCMSA-N 571.622 571.23185 C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3OC)O[C@@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@@H](C)CO LINCS:LSM-16548 chebi_ontology owl:Class CHEBI:38298 biolink:NamedThing benzodioxoles chebi589dcat7 chebi_ontology owl:Class CHEBI:163277 biolink:NamedThing Glu-Thr-Phe chebi589dcat7 (4S)-4-amino-5-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid 0 C18H25N3O7 InChI=1S/C18H25N3O7/c1-10(22)15(21-16(25)12(19)7-8-14(23)24)17(26)20-13(18(27)28)9-11-5-3-2-4-6-11/h2-6,10,12-13,15,22H,7-9,19H2,1H3,(H,20,26)(H,21,25)(H,23,24)(H,27,28)/t10-,12+,13+,15+/m1/s1 CQGBSALYGOXQPE-HTUGSXCWSA-N 395.412 395.16925 O[C@@H]([C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C chebi_ontology owl:Class CHEBI:65384 biolink:NamedThing alisiaquninone C An organic heterohexacyclic compound that is isolated from New Caledonian deep water sponge and exhibits antiplasmodial properties. chebi589dcat7 (3aS,5aR,14bS,14cS)-5a-hydroxy-3a,14b-dimethyl-1,2,3,3a,4,5a,11,12,14b,14c-decahydrofuro[4',3',2':4,5]tetrapheno[9,10-b][1,4]thiazine-6,8,13(10H)-trione 9,9-dioxide 0 C23H23NO7S InChI=1S/C23H23NO7S/c1-21-4-3-5-22(2)14-9-12-11(8-13(14)19(27)23(28,20(21)22)31-10-21)17(26)18-15(16(12)25)24-6-7-32(18,29)30/h8-9,20,24,28H,3-7,10H2,1-2H3/t20-,21-,22-,23+/m1/s1 SFWTYJIXVMNTBL-ODAXIHTASA-N 457.49600 457.11952 [H][C@@]12[C@]3(C)CCC[C@]1(C)c1cc4C(=O)C5=C(C(=O)c4cc1C(=O)[C@]2(O)OC3)S(=O)(=O)CCN5 Reaxys:19205155|PMID:18512987 chebi_ontology owl:Class CHEBI:51914 biolink:NamedThing organic heterohexacyclic compound chebi589dcat7 organic heterohexacyclic compounds chebi_ontology owl:Class CHEBI:77321 biolink:NamedThing 1,8-dihydroxy-4-nitroxanthen-9-one A member of the class of xanthones that is xanthen-9-one substituted at position 4 by a nitro group and at positions 1 and 8 by hydroxy groups. chebi589dcat7 MNX|1,8-dihydroxy-4-nitro-9H-xanthen-9-one 0 C13H7NO6 InChI=1S/C13H7NO6/c15-7-2-1-3-9-10(7)12(17)11-8(16)5-4-6(14(18)19)13(11)20-9/h1-5,15-16H ZOHCDJRFYXKEQW-UHFFFAOYSA-N 273.19780 273.02734 Oc1cccc2oc3c(ccc(O)c3c(=O)c12)[N+]([O-])=O CHEBI:43970 DrugBank:DB02170|PDBeChem:MNX|Reaxys:24145840|PMID:15461466 chebi_ontology owl:Class CHEBI:84931 biolink:NamedThing 32-methyltetratriacontan-1-ol An ultra-long-chain primary fatty alcohol that is tetratriacontan-1-ol substituted by a methyl group at position 32. chebi589dcat7 32-methyltetratriacontan-1-ol 0 C35H72O InChI=1S/C35H72O/c1-3-35(2)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36/h35-36H,3-34H2,1-2H3 APQSXIZZFXCLEE-UHFFFAOYSA-N 508.94560 508.55832 CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO chebi_ontology owl:Class CHEBI:143016 biolink:NamedThing ultra-long-chain primary fatty alcohol Any primary fatty alcohol with a chain length greater than C27. chebi589dcat7 ultra long-chain primary fatty alcohol|ultra long-chain primary fatty alcohols 0 CH3OR 31.034 31.01839 *CO chebi_ontology owl:Class CHEBI:80064 biolink:NamedThing Patellamide C chebi589dcat7 0 C37H46N8O6S2 InChI=1S/C37H46N8O6S2/c1-8-18(4)27-35-45-29(21(7)51-35)33(49)39-23(14-22-12-10-9-11-13-22)37-41-25(16-53-37)30(46)42-26(17(2)3)34-44-28(20(6)50-34)32(48)38-19(5)36-40-24(15-52-36)31(47)43-27/h9-13,15-21,23,26-29H,8,14H2,1-7H3,(H,38,48)(H,39,49)(H,42,46)(H,43,47)/t18-,19+,20+,21+,23+,26-,27-,28-,29-/m0/s1 CFXBLGFMQUFLKS-FUEDQDKVSA-N 762.94100 762.29817 CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H](NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H]2N=C1O[C@@H]2C)C(C)C CAS:81120-74-3|KNApSAcK:C00028809|KEGG:C15735 chebi_ontology owl:Class CHEBI:23449 biolink:NamedThing cyclic peptide chebi589dcat7 peptido ciclico|Zyklopeptid|cyclic peptides|peptide cyclique|Cyclopeptid chebi_ontology owl:Class CHEBI:174394 biolink:NamedThing Ugaxanthone chebi589dcat7 1,3,5,6-tetrahydroxy-4-(3-methylbut-2-enyl)xanthen-9-one 0 C18H16O6 InChI=1S/C18H16O6/c1-8(2)3-4-9-12(20)7-13(21)14-15(22)10-5-6-11(19)16(23)18(10)24-17(9)14/h3,5-7,19-21,23H,4H2,1-2H3 ZZUFNBISWJNCEE-UHFFFAOYSA-N 328.320 328.09469 O1C2=C(CC=C(C)C)C(O)=CC(O)=C2C(=O)C3=C1C(O)=C(O)C=C3 HMDB:HMDB0030596|Chemspider:4479504 chebi_ontology owl:Class CHEBI:96252 biolink:NamedThing 2-cyclopropyl-N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide chebi589dcat7 0 C27H36N2O5S InChI=1S/C27H36N2O5S/c1-18-5-9-22(10-6-18)23-11-12-26-24(14-23)34-25(16-28(4)27(31)13-21-7-8-21)19(2)15-29(20(3)17-30)35(26,32)33/h5-6,9-12,14,19-21,25,30H,7-8,13,15-17H2,1-4H3/t19-,20-,25-/m0/s1 GCPZFZZKEDFKSA-RLSLOFABSA-N 500.652 500.23449 C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)CC4CC4)[C@@H](C)CO LINCS:LSM-7631 chebi_ontology owl:Class CHEBI:27024 biolink:NamedThing toluenes Any member of the class of benzenes that is a substituted benzene in which the substituents include one (and only one) methyl group. chebi589dcat7 chebi_ontology owl:Class CHEBI:153650 biolink:NamedThing N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6S)-4-[(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-2-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide chebi589dcat7 WURCS=2.0/4,8,7/[h2122h_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2122h-1b_1-5_2*NCC/3=O]/1-2-3-4-4-3-3-3/a4-b1_b3-c1_b4-e1_b6-f1_c3-d1_f3-g1_f6-h1 0 C54H93N3O41 InChI=1S/C54H93N3O41/c1-13(65)55-16(4-58)27(69)43(17(68)5-59)94-54-42(84)47(98-53-41(83)45(32(74)22(10-64)91-53)96-49-26(57-15(3)67)35(77)29(71)19(7-61)88-49)44(95-48-25(56-14(2)66)34(76)28(70)18(6-60)87-48)24(93-54)12-86-51-40(82)46(97-52-39(81)37(79)31(73)21(9-63)90-52)33(75)23(92-51)11-85-50-38(80)36(78)30(72)20(8-62)89-50/h16-54,58-64,68-84H,4-12H2,1-3H3,(H,55,65)(H,56,66)(H,57,67)/t16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36-,37-,38-,39-,40-,41+,42-,43+,44+,45-,46-,47+,48-,49-,50-,51-,52+,53+,54-/m0/s1 NTCRSQBLHYLFGJ-ILOMQHRBSA-N 1440.318 1439.52845 O([C@H]1[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)[C@H](O[C@@H](O[C@@H]([C@H](O)[C@@H](NC(=O)C)CO)[C@H](O)CO)[C@H]1O)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)[C@@H]3O)CO[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O)CO)[C@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7NC(=O)C)CO)[C@H]6O)CO GlyTouCan:G74029XC|GlyGen:G74029XC chebi_ontology owl:Class CHEBI:71999 biolink:NamedThing alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc A branched amino decasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked respectively (2->6), (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue of which is also linked (1->6) a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-beta-D-alpha-D-mannosyl branch. chebi589dcat7 alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc|N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine|Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-2Manalpha1-3(Galbeta1-4GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta|5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-betaD-glucopyranose|WURCS=2.0/5,10,9/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-1-2-3-1-4-5-3-1-4/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e4-f1_f6-g2_h2-i1_i4-j1|Galb1-4GlcNAcb1-2Mana1-6(Neu5Aca2-6Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb 0 C73H121N5O54 InChI=1S/C73H121N5O54/c1-17(87)74-33-22(92)6-73(72(112)113,132-59(33)38(94)23(93)7-79)115-16-32-42(98)49(105)53(109)68(124-32)127-57-29(13-85)122-66(37(47(57)103)78-21(5)91)131-62-51(107)41(97)26(10-82)119-71(62)129-60-43(99)31(123-69(54(60)110)128-58-30(14-86)120-64(35(45(58)101)76-19(3)89)125-55-27(11-83)116-63(111)34(44(55)100)75-18(2)88)15-114-70-61(50(106)40(96)25(9-81)118-70)130-65-36(77-20(4)90)46(102)56(28(12-84)121-65)126-67-52(108)48(104)39(95)24(8-80)117-67/h22-71,79-86,92-111H,6-16H2,1-5H3,(H,74,87)(H,75,88)(H,76,89)(H,77,90)(H,78,91)(H,112,113)/t22-,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40+,41+,42-,43+,44+,45+,46+,47+,48-,49-,50-,51-,52+,53+,54-,55+,56+,57+,58+,59+,60-,61-,62-,63+,64-,65-,66-,67-,68-,69-,70-,71+,73+/m0/s1 AYNFXWKWKYKPRN-SMEMFVMISA-N 1932.74290 1931.68759 [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO PMID:19443021|PMID:31537530|GlyGen:G91365ZQ|GlyTouCan:G91365ZQ|PMID:25568069 chebi_ontology owl:Class CHEBI:68691 biolink:NamedThing amino decasaccharide A decasaccharide derivative having one or more substituted or unsubstituted amino groups in place of hydroxy groups at unspecified positions. chebi589dcat7 amino decasaccharides chebi_ontology owl:Class CHEBI:3533 biolink:NamedThing cephaeline A pyridoisoquinoline comprising emetam having a hydroxy group at the 6'-position and methoxy substituents at the 7'-, 10- and 11-positions. chebi589dcat7 7',10,11-trimethoxyemetan-6'-ol|Cephaeline|Cephaelin 0 C28H38N2O4 InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1 DTGZHCFJNDAHEN-OZEXIGSWSA-N 466.61240 466.28316 [H][C@]1(C[C@@]2([H])NCCc3cc(O)c(OC)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC KNApSAcK:C00001835|PMID:11996324|PMID:2715231|CAS:483-17-0|PMID:21228475|PMID:12880315|PMID:18327911|Beilstein:100615|KEGG:C09390|PMID:13437707|PMID:20495341|Reaxys:100615|PMID:11913711|PMID:6716976|PMID:20061395|LINCS:LSM-3808|PMID:11411558 chebi_ontology owl:Class CHEBI:61692 biolink:NamedThing pyridoisoquinoline An organic heterotricyclic compound with a skeleton derived from a pyridine ring fused to an isoquinoline. chebi589dcat7 pyridoisoquinolines chebi_ontology owl:Class CHEBI:95556 biolink:NamedThing 1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[3-(2-pyridinyloxy)phenyl]urea chebi589dcat7 0 C28H37N7O5 InChI=1S/C28H37N7O5/c1-20-15-35(21(2)18-36)27(37)11-7-13-34-16-23(31-32-34)19-39-25(20)17-33(3)28(38)30-22-8-6-9-24(14-22)40-26-10-4-5-12-29-26/h4-6,8-10,12,14,16,20-21,25,36H,7,11,13,15,17-19H2,1-3H3,(H,30,38)/t20-,21+,25-/m0/s1 WYPGSQIBOYUSAK-BKSPAHHJSA-N 551.638 551.28562 C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)N=N2)[C@H](C)CO LINCS:LSM-6935 chebi_ontology owl:Class CHEBI:171162 biolink:NamedThing TG(18:1(11Z)/14:1(9Z)/20:3n6) chebi589dcat7 [(2S)-3-[(Z)-octadec-11-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate 0 C55H96O6 InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-24-26-27-29-31-34-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-32-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-33-30-28-25-23-20-17-14-11-8-5-2/h15-16,18-20,23-24,26,29,31,52H,4-14,17,21-22,25,27-28,30,32-51H2,1-3H3/b18-15-,19-16-,23-20-,26-24-,31-29-/t52-/m0/s1 OFXPDVFCVMOXOI-MWFUTKLXSA-N 853.367 852.72069 O(C(=O)CCCCCCCCC/C=C\CCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC Chemspider:59658297|HMDB:HMDB0049228 chebi_ontology owl:Class CHEBI:110784 biolink:NamedThing 2-methoxy-N-[(4R,7R,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide chebi589dcat7 0 C28H39N3O6 InChI=1S/C28H39N3O6/c1-19-14-31(15-21-9-7-8-10-24(21)35-5)20(2)17-37-25-12-11-22(29-27(32)18-34-4)13-23(25)28(33)30(3)16-26(19)36-6/h7-13,19-20,26H,14-18H2,1-6H3,(H,29,32)/t19-,20-,26-/m1/s1 PWYLLXJABFYBFY-XMERXJNXSA-N 513.627 513.28389 C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3OC LINCS:LSM-22228 chebi_ontology owl:Class CHEBI:115782 biolink:NamedThing N-[(5R,6R,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide chebi589dcat7 0 C27H34FN3O5 InChI=1S/C27H34FN3O5/c1-6-25(32)29-19-11-12-21-23(13-19)36-16-18(3)31(27(34)20-9-7-8-10-22(20)28)14-17(2)24(35-5)15-30(4)26(21)33/h7-13,17-18,24H,6,14-16H2,1-5H3,(H,29,32)/t17-,18-,24+/m1/s1 KOWUZEVVBMMFIA-GGUMNFRJSA-N 499.575 499.24825 CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C LINCS:LSM-27239 chebi_ontology owl:Class CHEBI:17239 biolink:NamedThing CDP A pyrimidine ribonucleoside 5'-diphosphate having cytosine as the nucleobase. chebi589dcat7 Cytidine 5'-diphosphoric acid|Cytidine 5'-diphosphate|CDP|Cytidine, 5'-(trihydrogen pyrophosphate)|5'-CDP|cytidine 5'-(trihydrogen diphosphate)|CYTIDINE-5'-DIPHOSPHATE|Cytidine 5'-pyrophosphate|Cytidine diphosphate 0 C9H15N3O11P2 InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 ZWIADYZPOWUWEW-XVFCMESISA-N 403.17654 403.01818 Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1 CHEBI:23519|CHEBI:3260|CHEBI:13254|CHEBI:41451 PDBeChem:CDP|PDBeChem:CDF|DrugBank:DB04555|CAS:63-38-7|KEGG:C00112 chebi_ontology owl:Class CHEBI:37039 biolink:NamedThing pyrimidine ribonucleoside 5'-diphosphate chebi589dcat7 pyrimidine ribonucleoside 5'-diphosphates chebi_ontology owl:Class CHEBI:64781 biolink:NamedThing 3-heptaprenyl-sn-glycero-1-phosphate(2-) An anionic phospholipid obtained by deprotonation of both phosphate OH groups of 3-heptaprenyl-sn-glycero-1-phosphate; major species at pH 7.3. chebi589dcat7 heptaprenylglyceryl phosphate|(2S)-3-{[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]oxy}-2-hydroxypropyl phosphate|heptaprenylglyceryl phosphate(2-)|1-heptaprenyl-glycero-3-phosphate|heptaprenylglycerophosphate(1-)|3-heptaprenyl-sn-glycero-1-phosphate|heptaprenylglycerophosphate -2 C38H63O6P InChI=1S/C38H65O6P/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-43-29-38(39)30-44-45(40,41)42/h15,17,19,21,23,25,27,38-39H,9-14,16,18,20,22,24,26,28-30H2,1-8H3,(H2,40,41,42)/p-2/b32-17+,33-19+,34-21+,35-23+,36-25+,37-27+/t38-/m0/s1 CVJYKALOCTYTRR-HNNRUBMXSA-L 646.87700 646.43732 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@H](O)COP([O-])([O-])=O PMID:21761520 chebi_ontology owl:Class CHEBI:62643 biolink:NamedThing anionic phospholipid Any organophosphate oxoanion that is a negatively charged phospholipid, e.g. phosphatidylserine(1-), phosphatidate(2-), phosphatidylglycerol(1-). chebi589dcat7 phospholipid anion|phospholipid anions|anionic phospholipids chebi_ontology owl:Class CHEBI:49287 biolink:NamedThing housane chebi589dcat7 bicyclo[2.1.0]pentane 0 C5H8 InChI=1S/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2 MHLPKAGDPWUOOT-UHFFFAOYSA-N 68.11702 68.06260 C1CC2CC12 CAS:185-94-4|Beilstein:2035817 chebi_ontology owl:Class CHEBI:35428 biolink:NamedThing ortho-fused bicyclic hydrocarbon chebi589dcat7 ortho-fused bicyclic hydrocarbon|ortho-fused bicyclic hydrocarbons chebi_ontology owl:Class CHEBI:125988 biolink:NamedThing N-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide chebi589dcat7 0 C33H53N3O5 InChI=1S/C33H53N3O5/c1-23-19-36(24(2)22-37)33(39)29-18-28(34-32(38)27-11-6-5-7-12-27)15-16-30(29)41-25(3)10-8-9-17-40-31(23)21-35(4)20-26-13-14-26/h15-16,18,23-27,31,37H,5-14,17,19-22H2,1-4H3,(H,34,38)/t23-,24-,25-,31-/m1/s1 USUNOONMJLZZRB-GTEDWBNGSA-N 571.792 571.39852 C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4CC4 LINCS:LSM-37555 chebi_ontology owl:Class CHEBI:35673 biolink:NamedThing abietane chebi589dcat7 abietane 0 C20H36 InChI=1S/C20H36/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h14-18H,6-13H2,1-5H3/t15-,16-,17-,18-,20+/m0/s1 STIVVCHBLMGYSL-ZYNAIFEFSA-N 276.49980 276.28170 [H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CC[C@@H](C2)C(C)C Beilstein:2500550 chebi_ontology owl:Class CHEBI:35662 biolink:NamedThing terpenoid fundamental parent chebi589dcat7 terpenoid fundamental parents chebi_ontology owl:Class CHEBI:171873 biolink:NamedThing Ethyl (E)-2-dodecenoate chebi589dcat7 ethyl (E)-dodec-2-enoate 0 C14H26O2 InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h12-13H,3-11H2,1-2H3/b13-12+ GZXNVYMVJSTRNI-OUKQBFOZSA-N 226.360 226.19328 O(C(=O)\C=C\CCCCCCCCC)CC HMDB:HMDB0031029|Chemspider:9462567|LIPID_MAPS_instance:LMFA07010847 chebi_ontology owl:Class CHEBI:35748 biolink:NamedThing fatty acid ester A carboxylic ester in which the carboxylic acid component can be any fatty acid. chebi589dcat7 FAEE|fatty acid esters|a fatty acid ester 0 CO2R2 44.00950 43.98983 [*]OC([*])=O CHEBI:35747|CHEBI:27315|CHEBI:78205 chebi_ontology owl:Class CHEBI:63324 biolink:NamedThing (8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoate The hydroperoxy fatty acid anion that is the conjugate base of hydroperoxy fatty acid anion, formed by deprotonation of the carboxy group; principal microspecies at pH 7.3. chebi589dcat7 (8E,10R,12Z)-10-hydroperoxyoctadeca-8,12-dienoate -1 C18H31O4 InChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h8,11-12,15,17,21H,2-7,9-10,13-14,16H2,1H3,(H,19,20)/p-1/b11-8-,15-12+/t17-/m1/s1 YONQBPOWOZLKHS-HLGVZOAESA-M 311.43630 311.22278 CCCCC\C=C/C[C@@H](OO)\C=C\CCCCCCC([O-])=O PMID:20045744|MetaCyc:CPD-13769|PMID:19289462 chebi_ontology owl:Class CHEBI:134019 biolink:NamedThing hydroperoxy polyunsaturated fatty acid anion Any polyunsaturated fatty acid anion carrying one or more hydroperoxy substituents. chebi589dcat7 hydroperoxy-polyunsaturated fatty acid anion|hydroperoxy polyunsaturated fatty acid anions|hydroperoxy-polyunsaturated fatty acid anions|a hydroperoxy polyunsaturated fatty acid -1 CHO4R 77.016 76.98748 *(C([O-])=O)OO chebi_ontology owl:Class CHEBI:53390 biolink:NamedThing poly(hydroxyvalerate) A polymer composed of repeating hydroxypentanoyl units. chebi589dcat7 polyhydroxyvalerate|polyhydroxyvalerates|poly(hydroxypentanoate)|PHVs|poly(hydroxypentanoate)s|polyhydroxypentanoates|PHV|polyhydroxypentanoate|poly(hydroxyvalerate)s chebi_ontology owl:Class CHEBI:53387 biolink:NamedThing poly(hydroxyalkanoate) A polymer composed of repeating hydroxyalkanoyl units. chebi589dcat7 poly(hydroxyalkanoate)s|polyhydroxyalkanoates|PHAs|polyhydroxyalkanoate chebi_ontology owl:Class CHEBI:100359 biolink:NamedThing (3R)-2-[(R)-tert-butylsulfinyl]-N-ethyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide chebi589dcat7 0 C28H32FN3O3S InChI=1S/C28H32FN3O3S/c1-5-30-27(34)23-16-21-17-32(36(35)28(2,3)4)24(12-13-33)25(21)26(31-23)20-10-6-8-18(14-20)19-9-7-11-22(29)15-19/h6-11,14-16,24,33H,5,12-13,17H2,1-4H3,(H,30,34)/t24-,36-/m1/s1 NQAKFRRPCXCRFS-GPJMPKJXSA-N 509.638 509.21484 CCNC(=O)C1=NC(=C2[C@H](N(CC2=C1)[S@](=O)C(C)(C)C)CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)F LINCS:LSM-11734 chebi_ontology owl:Class CHEBI:165735 biolink:NamedThing 2,3,4-trimethylpentane An alkane that is pentane substituted by a methyl group at positions 2,3 and 4. It is a constituent of gasoline. chebi589dcat7 2,3,4-TMP|2,3,4-trimethylpentane|2,3,4-trimethyl-pentane 0 C8H18 InChI=1S/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3 RLPGDEORIPLBNF-UHFFFAOYSA-N 114.232 114.14085 CC(C)C(C)C(C)C LIPID_MAPS_instance:LMFA11000711|PMID:3617092|PMID:3616574|Reaxys:1696869|PMID:15506196|PMID:16526640|PMID:2962670|PMID:3618463|PMID:28071058|Chemspider:10795|AGR:IND43681583|Wikipedia:2,3,4-Trimethylpentane|PMID:27333567|CAS:565-75-3|PMID:2592297|PMID:10192893|PMID:22063283|PMID:11194971|PMID:2260128 chebi_ontology owl:Class CHEBI:18310 biolink:NamedThing alkane An acyclic branched or unbranched hydrocarbon having the general formula CnH2n+2, and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. chebi589dcat7 an alkane|alkanes|alkane|alcanos|Alkan|RH|alcano|alcanes|Alkane|alcane 0 CH3R 15.035 15.02348 C[*] CHEBI:2576|CHEBI:13435|CHEBI:22317 KEGG:C01371 chebi_ontology owl:Class CHEBI:71862 biolink:NamedThing phosphatidylethanolamine O-40:2 zwitterion An alkyl,acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alkyl or acyl groups at positions 1 and 2 contain a total of 40 carbons and 2 double bonds. chebi589dcat7 PE O-40:2|phosphatidylethanolamine(O-40:2)|PE(O-40:2) 0 C45H88NO7P 786.1565 785.62984 [NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*] chebi_ontology owl:Class CHEBI:68488 biolink:NamedThing alkyl,acyl-sn-glycero-3-phosphoethanolamine zwitterion A zwitterionic form of sn-glycero-3-phosphoethanolamine in which positions 1 and 2 are substituted by unspecified acyl and alkyl groups, and in which the positions of the acyl and alkyl groups are also unspecified. chebi589dcat7 acyl,alkyl-sn-glycero-3-phosphoethanolamine|acyl,alkyl-sn-glycero-3-phosphoethanolamine zwitterion|alkyl,acyl-sn-glycero-3-phosphoethanolamine 0 C5H12NO6PR2 213.126 213.04022 [H][C@@](CO[*])(COP([O-])(=O)OCC[NH3+])O[*] chebi_ontology owl:Class CHEBI:86041 biolink:NamedThing 3-hydroxydecanoyl-CoA(4-) A 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxydecanoyl-CoA; major species at pH 7.3. chebi589dcat7 3-hydroxycapryl-coenzyme A(4-)|3-hydroxydecanoyl-coenzyme A(4-)|3-hydroxycapryl-CoA(4-)|3-hydroxydecanoyl-CoA -4 C31H50N7O18P3S InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t19?,20-,24-,25-,26+,30-/m1/s1 HIVSMYZAMUNFKZ-OUDFDEKCSA-J 933.75300 933.21678 CCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 MetaCyc:CPD-15694 chebi_ontology owl:Class CHEBI:90546 biolink:NamedThing medium-chain fatty acyl-CoA(4-) An acyl-CoA oxoanion that results from deprotonation of the phosphate and diphosphate groups of any medium-chain fatty acyl-CoA; major species at pH 7.3. chebi589dcat7 a medium-chain fatty acyl-CoA -4 C22H31N7O17P3SR 790.507 790.07100 [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)*)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O MetaCyc:Medium-Chain-Acyl-CoAs chebi_ontology owl:Class CHEBI:134533 biolink:NamedThing 3-(2-methylthioethyl)malic acid A 3-(omega-methylthio)alkylmalic acid in which the 3-alkyl group is specified as 2-methylthioethyl. chebi589dcat7 3-carboxy-3,4-dideoxy-5-S-methyl-5-thiopentonic acid 0 C7H12O5S InChI=1S/C7H12O5S/c1-13-3-2-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12) UZRMQJKPFRLIDG-UHFFFAOYSA-N 208.234 208.04054 C(C(C(O)=O)O)(CCSC)C(=O)O MetaCyc:3-2-METHYLTHIOETHYLMALIC-ACID|Reaxys:22309541 chebi_ontology owl:Class CHEBI:134532 biolink:NamedThing 3-(omega-methylthio)alkylmalic acid A 2-hydroxydicarboxylic acid that is any 3-alkylmalic acid in which one of the terminal methyl hydrogens has been replaced by a methylthio group. chebi589dcat7 3-(omega-methylthio)alkylmalic acids 0 (CH2)n.C6H10O5S MetaCyc:CPD-19483 chebi_ontology owl:Class CHEBI:99399 biolink:NamedThing 2-[(1S,3R,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester chebi589dcat7 0 C21H28N2O6 InChI=1S/C21H28N2O6/c1-27-19(25)10-14-9-16-15-8-13(23-21(26)22-12-4-2-3-5-12)6-7-17(15)29-20(16)18(11-24)28-14/h6-8,12,14,16,18,20,24H,2-5,9-11H2,1H3,(H2,22,23,26)/t14-,16+,18+,20-/m1/s1 KXSIODNMTPRENB-VKSDOSABSA-N 404.458 404.19474 COC(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4CCCC4 LINCS:LSM-10778 chebi_ontology owl:Class CHEBI:52933 biolink:NamedThing tetramethylrhodamine thiocyanate cation A cationic fluorescent dye derived from 9-phenylxanthene. chebi589dcat7 tetramethylrhodamine thiocyanate(1+)|9-(2-carboxy-4-thiocyanatophenyl)-3,6-bis(dimethylamino)xanthenium +1 C25H22N3O3S InChI=1S/C25H21N3O3S/c1-27(2)15-5-8-19-22(11-15)31-23-12-16(28(3)4)6-9-20(23)24(19)18-10-7-17(32-14-26)13-21(18)25(29)30/h5-13H,1-4H3/p+1 QGFYOPKJXZSLRU-UHFFFAOYSA-O 444.52500 444.13764 CN(C)c1ccc2c(-c3ccc(SC#N)cc3C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C chebi_ontology owl:Class CHEBI:145060 biolink:NamedThing alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d20:1(4E)) chebi589dcat7 alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-icosasphingosine|a neolactoside VIII(3)-alpha-Gal,VI(6),IV(6)-[Gal-alpha-(1->3)-Gal-beta-(1->4)-GlcNAc]2-nLc8Cer(d20:1(4E))|alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-ceramide(d20:1(4E))|glycolipid pentadecasaccharide BI-2(d20:1(4E))|alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-eicosasphing-4-enine 0 C121H205N6O78R 2991.921 2990.22592 O(C[C@@H]([C@@H](/C=C/CCCCCCCCCCCCCCC)O)NC(=O)*)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)NC(=O)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O[C@H]%11[C@@H]([C@H]([C@H]([C@H](O%11)CO)O)O[C@@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O)O)O)O)NC(=O)C)O)O[C@H]%13[C@@H]([C@H]([C@@H]([C@H](O%13)CO)O[C@H]%14[C@@H]([C@H]([C@H]([C@H](O%14)CO)O)O[C@@H]%15[C@@H]([C@H]([C@H]([C@H](O%15)CO)O)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O PMID:3857231 chebi_ontology owl:Class CHEBI:132730 biolink:NamedThing triacylglycerol 45:4 A triglyceride in which the three acyl groups contain a total of 45 carbons and 4 double bonds. chebi589dcat7 TAG(45:4)|TG(45:4)|triacylglycerol(45:4)|TAG 45:4|TG 45:4 0 C48H84O6 757.179 756.62679 C(C(OC(*)=O)COC(=O)*)OC(=O)* chebi_ontology owl:Class CHEBI:67587 biolink:NamedThing fruticoside D A steroid saponin that is 4-methylergosta-7,24(28)-dien-21-oic acid attached to an acetyloxy group at position 2, and a alpha-L-quinovopyranosyloxy group at position 3 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. chebi589dcat7 4alpha-methyl-2alpha-acetoxy-5alpha-ergost-7,24(28)-dien-21-oic acid-3beta-O-alpha-L-quinovopyranoside|(2alpha,3beta,4alpha,5alpha)-2-(acetyloxy)-3-[(6-deoxy-alpha-L-glucopyranosyl)oxy]-4-methylergosta-7,24(28)-dien-21-oic acid 0 C37H58O9 InChI=1S/C37H58O9/c1-18(2)19(3)9-10-24(34(42)43)27-14-13-26-23-11-12-25-20(4)33(46-35-32(41)31(40)30(39)21(5)44-35)29(45-22(6)38)17-37(25,8)28(23)15-16-36(26,27)7/h11,18,20-21,24-33,35,39-41H,3,9-10,12-17H2,1-2,4-8H3,(H,42,43)/t20-,21-,24+,25-,26-,27+,28-,29+,30-,31+,32-,33+,35-,36-,37-/m0/s1 LOHRCIAMXCCSQS-HAXSJUCQSA-N 646.85100 646.40808 CC(C)C(=C)CC[C@H]([C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](C[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O)C(O)=O PMID:21428418|Reaxys:21553375 chebi_ontology owl:Class CHEBI:63344 biolink:NamedThing deoxyglucose derivative A deoxyhexose derivative that is formally obtained from deoxyglucose. chebi589dcat7 deoxyglucose derivatives chebi_ontology owl:Class CHEBI:159364 biolink:NamedThing Arg-Trp-Asp chebi589dcat7 (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid 0 C21H29N7O6 InChI=1S/C21H29N7O6/c22-13(5-3-7-25-21(23)24)18(31)27-15(19(32)28-16(20(33)34)9-17(29)30)8-11-10-26-14-6-2-1-4-12(11)14/h1-2,4,6,10,13,15-16,26H,3,5,7-9,22H2,(H,27,31)(H,28,32)(H,29,30)(H,33,34)(H4,23,24,25)/t13-,15-,16-/m0/s1 ZUVDFJXRAICIAJ-BPUTZDHNSA-N 475.506 475.21793 O=C(N[C@@H](CC(O)=O)C(O)=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)CC=1C=2C(NC1)=CC=CC2 Chemspider:9388728 chebi_ontology owl:Class CHEBI:141242 biolink:NamedThing adipoyl-Lys residue An L-alpha-amino acid residue in which HOEtN is conjugated to the epsilon position of an L-lysine residue. chebi589dcat7 N(6)-adipoyl-L-lysine residue|N(6)-(5-carboxypentanoyl)-L-lysine residue|adipoyl-Lys 0 C12H20N2O4 256.299 256.14231 OC(=O)CCCCC(NCCCC[C@@H](C(=O)*)N*)=O PMID:29697244 chebi_ontology owl:Class CHEBI:83228 biolink:NamedThing L-alpha-amino acid residue An alpha-amino-acid residue derived from an L-alpha-amino acid. chebi589dcat7 an L-alpha amino acid residue|L-alpha-amino acid residue|L-alpha-amino acid residues 0 C2H2NOR 56.04340 56.01364 [*][C@H](N-*)C(-*)=O chebi_ontology owl:Class CHEBI:76247 biolink:NamedThing 4-hydroxy-2,5-dimethylfuran-3-one A member of the class of furans that is 2,5-dimethylfuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively. It has been found particularly in strawberries and other such fruits. chebi589dcat7 2,5-Dimethyl-4-hydroxy-2,3-dihydrofuran-3-one|4-hydroxy-2,5-dimethyl-3(2H)-furanone|HDMF|4-hydroxy-2,5-dimethyl-furan-3(2H)-one|Dimethylhydroxy furanone|2,5-Dimethyl-4-hydroxy-3(2H)-furanone|Pineapple ketone|Furaneol|2,5-Dimethyl-3-hydroxy-4-oxo-4,5-dihydrofuran 0 C6H8O3 InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3 INAXVXBDKKUCGI-UHFFFAOYSA-N 128.12590 128.04734 CC1OC(C)=C(O)C1=O Wikipedia:Furaneol|HMDB:HMDB0040594|MetaCyc:CPD-10198|CAS:3658-77-3|Reaxys:1281357|PMID:21702480|PMID:23589283|PMID:21855074|PMID:21798851|PMID:21831389|PMID:24133645|PMID:23765232 chebi_ontology owl:Class CHEBI:24129 biolink:NamedThing furans Compounds containing at least one furan ring. chebi589dcat7 oxacyclopenta-2,4-dienes chebi_ontology owl:Class CHEBI:137200 biolink:NamedThing alpha-D-Manp-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFoO[CH2]5CO2Me A glycoside that consists of an alpha-D-mannose residue and three N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->3) and (1->2) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. chebi589dcat7 methyl 6-{[alpha-D-mannosyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->3)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl]oxy}hexanoate|5-methoxycarbonylpentyl alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranoside|alpha-D-Man-(1->2)-alpha-D-Rha4NFo-(1->3)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFoOCH2CH2CH2CH2CH2CO2Me|5-methoxycarbonylpentyl alpha-D-mannosyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->3)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminide|alpha-D-Man-(1->2)-alpha-D-Rha4NFo-(1->3)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFoO[CH2]5CO2Me|alpha-D-Manp-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFoOCH2CH2CH2CH2CH2CO2Me|methyl 6-{[alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl]oxy}hexanoate|methyl 6-{[alpha-D-mannopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->3)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl]oxy}hexanoate 0 C34H57N3O20 InChI=1S/C34H57N3O20/c1-14-19(35-11-39)23(44)29(33(52-14)50-9-7-5-6-8-18(42)49-4)56-32-27(48)28(21(37-13-41)16(3)51-32)55-34-30(24(45)20(36-12-40)15(2)53-34)57-31-26(47)25(46)22(43)17(10-38)54-31/h11-17,19-34,38,43-48H,5-10H2,1-4H3,(H,35,39)(H,36,40)(H,37,41)/t14-,15-,16-,17-,19-,20-,21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33+,34-/m1/s1 OGPINNOYMGSQAM-HRUTWJTNSA-N 827.826 827.35354 [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)O[C@@H]4[C@H](O[C@@H]([C@H]([C@@H]4O)NC([H])=O)C)OCCCCCC(OC)=O)O PMID:28317992 chebi_ontology owl:Class CHEBI:63567 biolink:NamedThing tetrasaccharide derivative An oligosaccharide derivative that is formally obtained from a tetrasaccharide. chebi589dcat7 tetrasaccharide derivatives chebi_ontology owl:Class CHEBI:169198 biolink:NamedThing Acetylmalonylawobanin chebi589dcat7 3-[[(3S,4R,6S)-3-acetyloxy-4,5-dihydroxy-6-[7-hydroxy-3-[(2S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid +1 C41H41O23 InChI=1S/C41H40O23/c1-16(42)59-39-28(15-58-31(50)13-29(47)48)64-41(37(56)35(39)54)61-25-11-20(44)10-24-21(25)12-26(38(60-24)18-8-22(45)32(51)23(46)9-18)62-40-36(55)34(53)33(52)27(63-40)14-57-30(49)7-4-17-2-5-19(43)6-3-17/h2-12,27-28,33-37,39-41,52-56H,13-15H2,1H3,(H5-,43,44,45,46,47,48,49,51)/p+1/t27-,28?,33-,34?,35-,36?,37?,39-,40-,41-/m1/s1 DBWMGCIKSXJMRD-USZYXHOTSA-O 901.755 901.20331 O1C([C@@H](OC(=O)C)[C@H](O)C(O)[C@@H]1OC=2C3=CC(O[C@@H]4O[C@@H]([C@@H](O)C(O)C4O)COC(=O)/C=C/C5=CC=C(O)C=C5)=C([O+]=C3C=C(O)C2)C6=CC(O)=C(O)C(O)=C6)COC(=O)CC(O)=O LIPID_MAPS_instance:LMPK12010306|Chemspider:24842353 chebi_ontology owl:Class CHEBI:111763 biolink:NamedThing N-demethylindolmycin A member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted at the 2 and 5-pro-S positions by amino and [(1R)-1-(1H-indol-3-yl)ethyl] groups, respectively. chebi589dcat7 (5S)-2-amino-5-[(1R)-1-(1H-indol-3-yl)ethyl]-1,3-oxazol-4(5H)-one 0 C13H13N3O2 InChI=1S/C13H13N3O2/c1-7(11-12(17)16-13(14)18-11)9-6-15-10-5-3-2-4-8(9)10/h2-7,11,15H,1H3,(H2,14,16,17)/t7-,11+/m1/s1 JMQXZRUQJGJVSC-HQJQHLMTSA-N 243.262 243.10078 C12=CC=CC=C1C(=CN2)[C@@H](C)[C@]3(C(N=C(O3)N)=O)[H] Reaxys:8988159|MetaCyc:CPD-18933|PMID:25730866 chebi_ontology owl:Class CHEBI:167697 biolink:NamedThing Granatin B chebi589dcat7 [(8R,9S,27R,29S,30R)-2,3,14,15,16,19,20,21,36,36,37-undecahydroxy-6,11,24,32,35-pentaoxo-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-1(39),2,4,12,14,16,18,20,22,33-decaen-29-yl] 3,4,5-trihydroxybenzoate 0 C41H28O27 InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-37(57)11-5-17(46)27(51)31-22(11)23-12(38(58)66-33)6-19(47)40(59,60)41(23,61)68-31)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23?,30-,32+,33-,39+,41?/m1/s1 FFNTWLBZRJZJEJ-PYGBXMOSSA-N 952.648 952.08180 O=C1O[C@@H]2[C@H]3OC(=O)C4=CC(=O)C(O)(O)C5(C4C6=C(C(O[C@@H]2[C@@H](COC(C=7C(C8=C1C=C(O)C(=C8O)O)=C(O)C(O)=C(O)C7)=O)O[C@H]3OC(=O)C9=CC(O)=C(O)C(=C9)O)=O)C=C(O)C(=C6O5)O)O Chemspider:61507701 chebi_ontology owl:Class CHEBI:30263 biolink:NamedThing terbutylazine A diamino-1,3,5-triazine that is N-tert-butyl-N'-methyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. chebi589dcat7 Terbutylethylazine|Terbuthylazine|N-(tert-butyl)-6-chloro-N'-ethyl-1,3,5-triazine-2,4-diamine|Terbutylazine 0 C9H16ClN5 InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) FZXISNSWEXTPMF-UHFFFAOYSA-N 229.71000 229.10942 CCNc1nc(Cl)nc(NC(C)(C)C)n1 Pesticides:terbuthylazine|CAS:5915-41-3|Beilstein:3951137|PMID:24468338|Reaxys:3951137|KEGG:C18810|PMID:23288680|PMID:23280488|PMID:16526725|PPDB:623|Wikipedia:Terbuthylazine chebi_ontology owl:Class CHEBI:104378 biolink:NamedThing N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide chebi589dcat7 0 C29H39N3O4 InChI=1S/C29H39N3O4/c1-20-17-32(15-14-22-8-6-5-7-9-22)21(2)19-36-26-13-12-24(30-28(33)23-10-11-23)16-25(26)29(34)31(3)18-27(20)35-4/h5-9,12-13,16,20-21,23,27H,10-11,14-15,17-19H2,1-4H3,(H,30,33)/t20-,21+,27-/m1/s1 PRTUIZBAVMDHAZ-PBDKAQRYSA-N 493.639 493.29406 C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4 LINCS:LSM-15742 chebi_ontology owl:Class CHEBI:41045 biolink:NamedThing actinonin chebi589dcat7 CHEBI:29511 chebi_ontology owl:Class CHEBI:38225 biolink:NamedThing fumonisin B2 A fumonisin that is (2S,3S,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,14,15-triol in which the hydroxy groups at positions 14 and 15 have each been esterified by condensation with the 1-carboxy group of 3-carboxyglutaric acid (giving a 3-carboxyglutarate ester group with R configuration in each case). chebi589dcat7 (2R,2'R)-2,2'-{[(5R,6R,7S,9S,16R,18S,19S)-19-amino-16,18-dihydroxy-5,9-dimethylicosane-6,7-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}dibutanedioic acid|FB2|Fumonisin B2 0 C34H59NO14 InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1 UXDPXZQHTDAXOZ-STOIETHLSA-N 705.83060 705.39356 CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O CAS:116355-84-1|KEGG:C19242|LIPID_MAPS_instance:LMSP01080023|Reaxys:7327126 chebi_ontology owl:Class CHEBI:51307 biolink:NamedThing diester A diester is a compound containing two ester groups. chebi589dcat7 diesters|diester chebi_ontology owl:Class CHEBI:126440 biolink:NamedThing [(1R,2aS,8bS)-2-methyl-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol chebi589dcat7 0 C12H16N2O InChI=1S/C12H16N2O/c1-14-10-6-13-9-5-3-2-4-8(9)12(10)11(14)7-15/h2-5,10-13,15H,6-7H2,1H3/t10-,11+,12+/m1/s1 MIKIZKWFQLOEBP-WOPDTQHZSA-N 204.269 204.12626 CN1[C@@H]2CNC3=CC=CC=C3[C@@H]2[C@@H]1CO LINCS:LSM-38004 chebi_ontology owl:Class CHEBI:137173 biolink:NamedThing alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFoO[CH2]5CO2Me A glycoside that consists of three N-formyl-alpha-D-perosamine residues linked sequentially (1->2) and (1->3) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. chebi589dcat7 5-methoxycarbonylpentyl N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->3)-N-formyl-alpha-D-perosaminide|methyl 6-{[N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->3)-N-formyl-alpha-D-perosaminyl]oxy}hexanoate|alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->3)-alpha-D-Rha4NFoO[CH2]5CO2Me|alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->3)-alpha-D-Rha4NFoOCH2CH2CH2CH2CH2CO2Me|methyl 6-{[4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->3)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl]oxy}hexanoate|alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFoOCH2CH2CH2CH2CH2CO2Me|5-methoxycarbonylpentyl 4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannopyranoside|methyl 6-{[4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl]oxy}hexanoate 0 C28H47N3O15 InChI=1S/C28H47N3O15/c1-13-17(29-10-32)20(36)22(38)27(43-13)46-25-21(37)18(30-11-33)14(2)44-28(25)45-24-19(31-12-34)15(3)42-26(23(24)39)41-9-7-5-6-8-16(35)40-4/h10-15,17-28,36-39H,5-9H2,1-4H3,(H,29,32)(H,30,33)(H,31,34)/t13-,14-,15-,17-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27-,28-/m1/s1 QOBVLXKULIZMBF-ICSCRCBVSA-N 665.685 665.30072 [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC([H])=O)O)O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)OCCCCCC(OC)=O)O PMID:28338626|Reaxys:27628873|PMID:25263136 chebi_ontology owl:Class CHEBI:134686 biolink:NamedThing oxycodone(1+) An organic cation that is the conjugate acid of oxycodone, obtained by protonation of the tertiary amino group of oxycodone. chebi589dcat7 (5alpha,17S)-14-hydroxy-3-methoxy-17-methyl-6-oxo-4,5-epoxymorphinan-17-ium|oxycodone cation +1 C18H22NO4 InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/p+1/t13-,16+,17+,18-/m1/s1 BRUQQQPBMZOVGD-XFKAJCMBSA-O 316.372 316.15433 C=12[C@@]34[C@@]5([C@H]([NH+](C)CC3)CC1C=CC(=C2O[C@H]4C(=O)CC5)OC)O chebi_ontology owl:Class CHEBI:128527 biolink:NamedThing 1-[(1S)-1'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-1-butanone chebi589dcat7 0 C24H35N3O5S InChI=1S/C24H35N3O5S/c1-5-7-21(29)27-16-24(10-12-26(13-11-24)33(30,31)6-2)22-18-9-8-17(32-4)14-19(18)25(3)23(22)20(27)15-28/h8-9,14,20,28H,5-7,10-13,15-16H2,1-4H3/t20-/m1/s1 MJMXLJSDDFUPOG-HXUWFJFHSA-N 477.619 477.22974 CCCC(=O)N1CC2(CCN(CC2)S(=O)(=O)CC)C3=C([C@H]1CO)N(C4=C3C=CC(=C4)OC)C LINCS:LSM-40081 chebi_ontology owl:Class CHEBI:109640 biolink:NamedThing 5-[2-[(5-methyl-2-furanyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one chebi589dcat7 0 C9H9N5O2 InChI=1S/C9H9N5O2/c1-6-2-3-7(16-6)4-10-13-8-5-11-14-9(15)12-8/h2-5H,1H3,(H2,12,13,14,15) VKRGPDJCPFGKHB-UHFFFAOYSA-N 219.200 219.07562 CC1=CC=C(O1)C=NNC2=NC(=O)NN=C2 LINCS:LSM-21068 chebi_ontology owl:Class CHEBI:39410 biolink:NamedThing 1,2,4-triazines Any compound with a 1,2,4-triazine skeleton, in which nitrogen atoms replace carbon at positions 1, 2 and 4 of the core benzene ring structure. chebi589dcat7 PMID:20194696 chebi_ontology owl:Class CHEBI:71502 biolink:NamedThing beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(1-) An N-acetylneuraminate that is the conjugate base of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer, obtained by deprotonation of the carboxy group; major species at pH 7.3. chebi589dcat7 N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide anion|ganglioside GM2 (d18:1(4E)) -1 C50H85N3O26R 1144.21440 1143.54213 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O CHEBI:58857 PMID:3106337 chebi_ontology owl:Class CHEBI:21619 biolink:NamedThing N-acetylneuraminates chebi589dcat7 N-acetylneuraminate chebi_ontology owl:Class CHEBI:86935 biolink:NamedThing S b SA acetate chebi589dcat7 chebi_ontology owl:Class CHEBI:126229 biolink:NamedThing LSM-37796 chebi589dcat7 0 C22H29N3O5 InChI=1S/C22H29N3O5/c1-14-21(26)24(2)11-10-16-8-9-18(28-4)19(30-16)13-29-20-15(12-23)6-5-7-17(20)22(27)25(14)3/h5-7,14,16,18-19H,8-11,13H2,1-4H3/t14-,16+,18+,19-/m1/s1 HLSMAPUQSFTYPM-TWKWOARYSA-N 415.484 415.21072 C[C@@H]1C(=O)N(CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C LINCS:LSM-37796 chebi_ontology owl:Class CHEBI:139241 biolink:NamedThing Salirepin chebi589dcat7 0 C13H18O8 InChI=1S/C13H18O8/c14-4-6-3-7(16)1-2-8(6)20-13-12(19)11(18)10(17)9(5-15)21-13/h1-3,9-19H,4-5H2/t9-,10-,11+,12-,13-/m1/s1 NPNFZOGKIFFKGT-UJPOAAIJSA-N 302.278 302.10017 C1=C(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(CO)=CC(=C1)O Chemspider:17614327 chebi_ontology owl:Class CHEBI:124334 biolink:NamedThing 1-[[(2S,3R)-9-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea chebi589dcat7 0 C32H45N5O6 InChI=1S/C32H45N5O6/c1-21-18-37(22(2)20-38)30(39)17-23-16-26(34-31(40)33-24-8-6-5-7-9-24)12-15-28(23)43-29(21)19-36(3)32(41)35-25-10-13-27(42-4)14-11-25/h10-16,21-22,24,29,38H,5-9,17-20H2,1-4H3,(H,35,41)(H2,33,34,40)/t21-,22+,29-/m1/s1 SMGQOPDVSHJVMI-UETOGOEVSA-N 595.731 595.33698 C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO LINCS:LSM-35776 chebi_ontology owl:Class CHEBI:20550 biolink:NamedThing 5-aminosalicylaldehyde A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group. chebi589dcat7 5-amino-2-hydroxybenzaldehyde 0 C7H7NO2 InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2 BHLZAJPXLXRFAO-UHFFFAOYSA-N 137.13600 137.04768 [H]C(=O)c1cc(N)ccc1O Reaxys:3235403|UM-BBD_compID:c0747 chebi_ontology owl:Class CHEBI:22698 biolink:NamedThing benzaldehydes Any arenecarbaldehyde that consists of a formyl substituted benzene ring and its substituted derivatives thereof. chebi589dcat7 chebi_ontology owl:Class CHEBI:36629 biolink:NamedThing 2,7-naphthyridine chebi589dcat7 2,7-naphthyridine 0 C8H6N2 InChI=1S/C8H6N2/c1-3-9-5-8-6-10-4-2-7(1)8/h1-6H HCMMECMKVPHMDE-UHFFFAOYSA-N 130.14672 130.05310 c1cc2ccncc2cn1 CAS:253-45-2|Beilstein:109228 chebi_ontology owl:Class CHEBI:36624 biolink:NamedThing naphthyridine Any one of eight organic heterobicyclic compounds that have a naphthalene skeleton in which two of the carbons are replaced by nitrogens. A 'closed' class. chebi589dcat7 naphthyridine 0 C8H6N2 130.147 130.05310 Wikipedia:Naphthyridine chebi_ontology owl:Class CHEBI:60061 biolink:NamedThing cobalt-precorrin-4(7-) A precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-4; major species at pH 7.3. chebi589dcat7 cobalt-precorrin-4 pentaanion|Co-precorrin-4|3,3',3'',3'''-{[(2S,3S,7S,11S,17R)-1-(1-hydroxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,17-trimethyl-18,19-didehydrocorrin-3,8,13,17-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(9-)}cobaltate(5-) 1(1),2(1)-delta-lactone -7 C44H43CoN4O16 InChI=1S/C44H51N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h15,17,20,23-24H,5-14,16,18-19H2,1-4H3,(H8,46,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;+2/p-8/b28-15-;/t20?,23-,24-,41-,42+,43+,44?;/m1./s1 VHHGJROBFDFFAE-QTESGACZSA-F 942.76260 942.20444 CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[N+]5C(=Cc6c(CC([O-])=O)c(CCC([O-])=O)c7CC8=[N+]9C(=C(CC([O-])=O)[C@@]8(C)CCC([O-])=O)C12N3[Co--]59n67)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O chebi_ontology owl:Class CHEBI:59140 biolink:NamedThing precorrin carboxylic acid anion A carboxylic acid anion arising from deprotonation of one or more of the carboxyl groups in any precorrin derivative. chebi589dcat7 precorrin carboxylic acid anions chebi_ontology owl:Class CHEBI:36916 biolink:NamedThing cation A monoatomic or polyatomic species having one or more elementary charges of the proton. chebi589dcat7 cation|Kationen|Kation|Cation|cationes|cations CHEBI:23058|CHEBI:3473 KEGG:C01373 chebi_ontology owl:Class CHEBI:16950 biolink:NamedThing 2-dehydro-3-deoxy-L-fuconic acid chebi589dcat7 3,6-dideoxy-L-threo-hex-2-ulosonic acid 0 C6H10O5 InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/t3-,4-/m0/s1 FRIWJYNKZPJVRL-IMJSIDKUSA-N 162.14060 162.05282 C[C@H](O)[C@@H](O)CC(=O)C(O)=O CHEBI:19535|CHEBI:1062 KEGG:C03827 chebi_ontology owl:Class CHEBI:24963 biolink:NamedThing ketoaldonic acid Oxo carboxylic acids formally derived from aldonic acids by replacement of a secondary CHOH group by a carbonyl group. chebi589dcat7 ketoaldonic acids|ketoaldonic acid chebi_ontology owl:Class CHEBI:86241 biolink:NamedThing 1-[(1Z)-octadecenyl]-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alkeny and acyl group specified at positions 1 and 2 are (1Z)-octadecenyl and (9Z)-octadecenoyl respectively. chebi589dcat7 1-[(1Z)-octadecenyl]-2-oleoyl-sn-glycero-3-phosphocholine|(2R)-2-{[(9Z)-octadec-9-enoyl]oxy}-3-{[(1Z)-octadec-1-en-1-yl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate|PC(P-18:0/18:1(9Z))|GPC(P-18:0/18:1)|1-(1-enyl-stearoyl)-2-oleoyl-GPC (P-18:0/18:1)|1-(1-enyl-stearoyl)-2-oleoyl-GPC|1-(1-Enyl-stearoyl)-2-oleoyl-sn-glycero-3-phosphocholine 0 C44H86NO7P InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,36,39,43H,6-20,22,24-35,37-38,40-42H2,1-5H3/b23-21-,39-36-/t43-/m1/s1 DSWOVBIRJNAJAF-NVJOKYTBSA-N 772.132 771.61419 C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])CO/C=C\CCCCCCCCCCCCCCCC LIPID_MAPS_instance:LMGP01030013|HMDB:HMDB0011243 chebi_ontology owl:Class CHEBI:77286 biolink:NamedThing 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine A 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine in which the alkenyl group has Z geochemistry. chebi589dcat7 1-O-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine|1-O-(1Z-alkenyl)-2-acyl-sn-glycero-3-phosphocholine 0 C11H20NO7PR2 309.25280 309.09774 C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO\C=C/[*])OC([*])=O chebi_ontology owl:Class CHEBI:26937 biolink:NamedThing monoatomic tetracation chebi589dcat7 monoatomic tetracations|tetravalent inorganic cations +4 0.00000 [*+4] chebi_ontology owl:Class CHEBI:25430 biolink:NamedThing monoatomic polycation chebi589dcat7 monoatomic polycations|multivalent inorganic cations chebi_ontology owl:Class CHEBI:28516 biolink:NamedThing 1,2-dihydronaphthalene-1,2-diol A member of the class of naphthalenediols that is 1,2-dihydronaphthalene substituted by hydroxy groups at positions 1 and 2 respectively. chebi589dcat7 1,2-Dihydronaphthalene-1,2-diol|1,2-dihydronaphthalene-1,2-diol|1,2-Dihydroxy-1,2-dihydronaphthalene 0 C10H10O2 InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H QPUHWUSUBHNZCG-UHFFFAOYSA-N 162.18520 162.06808 OC1C=Cc2ccccc2C1O CHEBI:18888|CHEBI:501 KEGG:C06205|PMID:24554759|HMDB:HMDB0060335|CAS:7234-04-0|Beilstein:2045863 chebi_ontology owl:Class CHEBI:23783 biolink:NamedThing naphthalenediols Any hydroxynaphthalene derivative that has two hydroxy substituents. chebi589dcat7 dihydroxynaphthalenes chebi_ontology owl:Class CHEBI:112115 biolink:NamedThing N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide chebi589dcat7 0 C25H35N3O5S InChI=1S/C25H35N3O5S/c1-18-14-28(15-20-9-7-6-8-10-20)19(2)17-33-23-13-21(26-34(5,30)31)11-12-22(23)25(29)27(3)16-24(18)32-4/h6-13,18-19,24,26H,14-17H2,1-5H3/t18-,19+,24+/m0/s1 BSRUCCSBFZPCQT-XLNZFTOWSA-N 489.630 489.22974 C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3 LINCS:LSM-23527 chebi_ontology owl:Class CHEBI:132312 biolink:NamedThing S-octanoyl-4'-phosphopantetheine An S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of octanoic acid. chebi589dcat7 S-capryloyl-4'-phosphopantetheine|S-capryloyl-D-pantetheine 4'-phosphate|S-octanoyl-D-pantetheine 4'-phosphate|octanoyl-4'-phosphopantetheine|S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate|capryloyl-4'-phosphopantetheine 0 C19H37N2O8PS InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m0/s1 JIQRMRIKUIPMRV-KRWDZBQOSA-N 484.546 484.20082 C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCCCC PMID:18799520 chebi_ontology owl:Class CHEBI:132310 biolink:NamedThing S-acyl-4'-phosphopantetheine A thioester obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of any carboxylic acid. chebi589dcat7 S-acyl-D-pantetheine 4'-phosphate 0 C12H22N2O8PSR 385.352 385.08345 C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)* chebi_ontology owl:Class CHEBI:61895 biolink:NamedThing beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) A dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man1GlcNAc2 linear trisaccharide beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. chebi589dcat7 beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate|D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol|beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol 0 C42H74N2O22P2(C5H8)n PMID:19282279|PMID:11278778|PMID:19929855|PMID:15044395|PMID:15987956 chebi_ontology owl:Class CHEBI:15926 biolink:NamedThing dolichyl diphosphooligosaccharide chebi589dcat7 Oligosaccharide-PP-Dol|dolichyl diphosphooligosaccharides|Oligosaccharide-diphosphodolichol|Dolichyl diphosphooligosaccharide C36H63N2O17P2R(C5H8)n CHEBI:14694|CHEBI:25678|CHEBI:23882|CHEBI:14198|CHEBI:4692 KEGG:C04213 chebi_ontology owl:Class CHEBI:165981 biolink:NamedThing Tyr-Thr-Glu chebi589dcat7 (2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid 0 C18H25N3O8 InChI=1S/C18H25N3O8/c1-9(22)15(17(27)20-13(18(28)29)6-7-14(24)25)21-16(26)12(19)8-10-2-4-11(23)5-3-10/h2-5,9,12-13,15,22-23H,6-8,19H2,1H3,(H,20,27)(H,21,26)(H,24,25)(H,28,29)/t9-,12+,13+,15+/m1/s1 LVFZXRQQQDTBQH-IRIUXVKKSA-N 411.411 411.16416 O[C@@H]([C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C chebi_ontology owl:Class CHEBI:160159 biolink:NamedThing Asn-Trp-Arg chebi589dcat7 (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoic acid 0 C21H30N8O5 InChI=1S/C21H30N8O5/c22-13(9-17(23)30)18(31)29-16(8-11-10-27-14-5-2-1-4-12(11)14)19(32)28-15(20(33)34)6-3-7-26-21(24)25/h1-2,4-5,10,13,15-16,27H,3,6-9,22H2,(H2,23,30)(H,28,32)(H,29,31)(H,33,34)(H4,24,25,26)/t13-,15-,16-/m0/s1 FLJVGAFLZVBBNG-BPUTZDHNSA-N 474.522 474.23392 O=C(N[C@@H](CCCN=C(N)N)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC(=O)N)CC=1C=2C(NC1)=CC=CC2 Chemspider:16569505 chebi_ontology owl:Class CHEBI:75166 biolink:NamedThing 5'-d[CGAGCTGCCTTCAGTCG]-3' A single-stranded DNA oligonucleotide comprised of two deoxyadenosine, six deoxycytidine, four thymidine and five deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence d[CGAGCTGCCTTCAGTCG]. It can exist as a hairpin structure in several different conformations. chebi589dcat7 5'-CpGpApGpCpTpGpCpCpTpTpCpApGpTpCpG-3' 0 C164H209N61O102P16 InChI=1S/C164H209N61O102P16/c1-64-34-215(161(243)205-141(64)228)115-24-75(318-335(261,262)283-42-89-74(23-114(299-89)214-16-10-107(170)194-160(214)242)317-333(257,258)290-49-96-79(28-119(306-96)219-57-182-125-132(171)178-55-180-134(125)219)322-341(273,274)294-54-101-84(33-124(311-101)225-63-188-131-140(225)199-154(177)204-149(131)236)326-340(271,272)289-48-95-76(25-116(305-95)216-35-65(2)142(229)206-162(216)244)319-334(259,260)282-40-87-70(19-110(297-87)210-12-6-103(166)190-156(210)238)313-328(247,248)279-39-86-68(227)17-108(296-86)221-59-184-127-136(221)195-150(173)200-145(127)232)94(304-115)47-288-336(263,264)320-77-26-117(217-36-66(3)143(230)207-163(217)245)302-92(77)45-286-331(253,254)315-72-21-112(212-14-8-105(168)192-158(212)240)298-88(72)41-281-330(251,252)314-71-20-111(211-13-7-104(167)191-157(211)239)300-90(71)43-284-338(267,268)324-82-31-122(223-61-186-129-138(223)197-152(175)202-147(129)234)309-99(82)52-292-337(265,266)321-78-27-118(218-37-67(4)144(231)208-164(218)246)303-93(78)46-287-332(255,256)316-73-22-113(213-15-9-106(169)193-159(213)241)301-91(73)44-285-339(269,270)325-83-32-123(224-62-187-130-139(224)198-153(176)203-148(130)235)310-100(83)53-293-342(275,276)323-80-29-120(220-58-183-126-133(172)179-56-181-135(126)220)307-97(80)50-291-343(277,278)327-81-30-121(222-60-185-128-137(222)196-151(174)201-146(128)233)308-98(81)51-280-329(249,250)312-69-18-109(295-85(69)38-226)209-11-5-102(165)189-155(209)237/h5-16,34-37,55-63,68-101,108-124,226-227H,17-33,38-54H2,1-4H3,(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H2,165,189,237)(H2,166,190,238)(H2,167,191,239)(H2,168,192,240)(H2,169,193,241)(H2,170,194,242)(H2,171,178,180)(H2,172,179,181)(H,205,228,243)(H,206,229,244)(H,207,230,245)(H,208,231,246)(H3,173,195,200,232)(H3,174,196,201,233)(H3,175,197,202,234)(H3,176,198,203,235)(H3,177,199,204,236)/t68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+/m0/s1 PRADPAIMCYJCLO-WJEGNSKHSA-N 5162.34200 5159.88443 Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O PMID:12680766|PMID:18028946 chebi_ontology owl:Class CHEBI:75153 biolink:NamedThing single-stranded DNA oligonucleotide An oligonucleotide that is a fragment of a larger single-stranded DNA molecule (either naturally occurring or synthetic). Phosphono groups may or may not be present at the 3'- and 5'- termini. chebi589dcat7 single-strand DNA fragment|ssDNA fragment chebi_ontology owl:Class CHEBI:162219 biolink:NamedThing Gln-Ile-Arg chebi589dcat7 (2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid 0 C17H33N7O5 InChI=1S/C17H33N7O5/c1-3-9(2)13(24-14(26)10(18)6-7-12(19)25)15(27)23-11(16(28)29)5-4-8-22-17(20)21/h9-11,13H,3-8,18H2,1-2H3,(H2,19,25)(H,23,27)(H,24,26)(H,28,29)(H4,20,21,22)/t9-,10-,11-,13-/m0/s1 TWTWUBHEWQPMQW-ZPFDUUQYSA-N 415.495 415.25432 O=C(N[C@@H](CCCN=C(N)N)C(O)=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)N)[C@H](CC)C Chemspider:16570909 chebi_ontology owl:Class CHEBI:21893 biolink:NamedThing N6-mureinyl-L-lysine chebi589dcat7 chebi_ontology owl:Class CHEBI:162706 biolink:NamedThing Glu-Arg-His chebi589dcat7 (4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid 0 C17H28N8O6 InChI=1S/C17H28N8O6/c18-10(3-4-13(26)27)14(28)24-11(2-1-5-22-17(19)20)15(29)25-12(16(30)31)6-9-7-21-8-23-9/h7-8,10-12H,1-6,18H2,(H,21,23)(H,24,28)(H,25,29)(H,26,27)(H,30,31)(H4,19,20,22)/t10-,11-,12-/m0/s1 PBEQPAZRHDVJQI-SRVKXCTJSA-N 440.461 440.21318 O=C(N[C@@H](CC=1NC=NC1)C(O)=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)CCCN=C(N)N chebi_ontology owl:Class CHEBI:8484 biolink:NamedThing Propapyriogenin A2 chebi589dcat7 Propapyriogenin A2 0 C30H44O5 InChI=1S/C30H44O5/c1-25(2)15-18-17-14-19(31)23-27(5)10-9-21(32)26(3,4)20(27)8-11-29(23,7)28(17,6)12-13-30(18,24(34)35)16-22(25)33/h14,18-20,23,31H,8-13,15-16H2,1-7H3,(H,34,35)/t18-,19+,20-,23+,27-,28+,29+,30+/m0/s1 LJMPUEBWSQXCRU-LJHQDYJOSA-N 484.668 484.31887 CC1(C)C[C@H]2C3=C[C@@H](O)[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(CC1=O)C(O)=O CAS:72933-74-5|KNApSAcK:C00003545|KEGG:C08971 chebi_ontology owl:Class CHEBI:8040 biolink:NamedThing phalloidin A homodetic bicyclic heptapeptide having a sulfide bridge. chebi589dcat7 Phalloidine|cyclic(L-alanyl-D-threonyl-L-cysteinyl-cis-4-hydroxy-L-prolyl-L-alanyl-2-mercapto-L-tryptophyl-4,5-dihydroxy-L-leucyl), cyclic (3,6)-sulfide|(1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0(3,11).0(4,9).0(16,20)]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone|Phalloidin 0 C35H48N8O11S InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)/t15-,16-,17-,18-,22-,23-,24-,25-,26+,35+/m0/s1 KPKZJLCSROULON-QKGLWVMZSA-N 788.86894 788.31633 [H][C@]12CSc3[nH]c4ccccc4c3C[C@]([H])(NC(=O)[C@H](C)NC(=O)[C@]3([H])C[C@H](O)CN3C1=O)C(=O)N[C@@H](C[C@@](C)(O)CO)C(=O)N[C@@H](C)C(=O)N[C@]([H])([C@H](C)O)C(=O)N2 CAS:17466-45-4|Beilstein:4347460|KEGG:C08439|KNApSAcK:C00001519 chebi_ontology owl:Class CHEBI:24613 biolink:NamedThing homodetic cyclic peptide A homodetic cyclic peptide is a cyclic peptide in which the ring consists solely of amino-acid residues in peptide linkages. chebi589dcat7 peptido ciclico homodetico|homodetic cyclic peptides|peptide cyclique homodetique|homodetic cyclic peptide chebi_ontology owl:Class CHEBI:143527 biolink:NamedThing (R)-lisofylline A 1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione that has (R)-configuration. A synthetic small molecule which was under development for the treatment of type 1 diabetes mellitus. chebi589dcat7 lisofyllinum|1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione|1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione|1-[(R)-5-hydroxyhexyl]theobromine|lisophylline|(R)-1-(5-hydroxyhexyl)-3,7-dimethylxanthine|ProTec|(-)-lisofylline|1-(5R-hydroxyhexyl)-3,7-dimethylxanthine|CT-1501R|(R)-LSF|lisofilina|CT 1501R|lisofylline 0 C13H20N4O3 InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3/t9-/m1/s1 NSMXQKNUPPXBRG-SECBINFHSA-N 280.328 280.15354 C=12N(C=NC1N(C(N(C2=O)CCCC[C@H](O)C)=O)C)C PMID:15588708|PMID:7735959|PMID:10330034|Wikipedia:Lisofylline|PMID:12242464|DrugBank:DB12406|CAS:100324-81-0|PMID:12717280|PMID:28730281|Patent:WO2009099582|KEGG:D04748|PMID:11902249|PMID:25663650|PMID:30300750 chebi_ontology owl:Class CHEBI:143565 biolink:NamedThing 1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione A dimethylxanthine that is 3,7-dihydro-1H-purine-2,6-dione which is substituted at positions 1,3 and 7 by a 5-hydroxyhexyl group, methyl group and methyl group, respectively. chebi589dcat7 1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione 0 C13H20N4O3 InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3 NSMXQKNUPPXBRG-UHFFFAOYSA-N 280.328 280.15354 C=12N(C=NC1N(C(N(C2=O)CCCCC(O)C)=O)C)C chebi_ontology owl:Class CHEBI:89573 biolink:NamedThing 5-[(alpha-D-glucopyranosyl-(1->2)-beta-D-galactopyranosyl)oxy]-L-lysine An O-glycosyl amino acid that is L-lysine in which one of the methylene hydrogens at position 5 has been replaced by an (alpha-D-glucopyranosyl-(1->2)-beta-D-galactopyranosyl)oxy group. chebi589dcat7 Hydroxylysine-galactose-glucose|5-[O-alpha-D-Glucopyranosyl-(1->2)-beta-D-galactopyranosyloxy]-L-lysine|2-O-a-D-Glucopyranosyl-O-b-D-galactopyranosylhydroxylysine|5-[O-a-D-Glucopyranosyl-(1->2)-b-D-galactopyranosyloxy]-L-lysine|5-[(alpha-D-glucopyranosyl-(1->2)-beta-D-galactopyranosyl)oxy]lysine|5-[(2-O-alpha-D-glucopyranosyl-beta-D-galactopyranosyl)oxy]-L-lysine|5-[(alpha-D-glucosyl-(1->2)-beta-D-galactosyl)oxy]-L-lysine|Glucosylgalactosylhydroxylysine|5-[(alpha-D-glucosyl-(1->2)-beta-D-galactosyl)oxy]lysine|Hydroxylysine-glucose-galactose|L-5-((2-O-alpha-D-Glucopyranosyl-beta-D-galactopyranosyl)oxy)-Lysine|2-O-alpha-D-Glucopyranosyl-O-beta-D-galactopyranosylhydroxylysine|Glucosylgalactosyl hydroxylysine 0 C18H34N2O13 InChI=1S/C18H34N2O13/c19-3-6(1-2-7(20)16(28)29)30-18-15(13(26)11(24)9(5-22)32-18)33-17-14(27)12(25)10(23)8(4-21)31-17/h6-15,17-18,21-27H,1-5,19-20H2,(H,28,29)/t6?,7-,8+,9+,10+,11-,12-,13-,14+,15+,17+,18+/m0/s1 UTIRJVJBKWSIOX-ZTPIPZIISA-N 486.469 486.20609 O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1OC(CC[C@H](N)C(O)=O)CN)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO PMID:15149698|CAS:32448-35-4|PMID:26682924|PMID:3611062|PMID:4401167 chebi_ontology owl:Class CHEBI:133873 biolink:NamedThing tensyuic acid Compounds whose skeleton is based on 3-alkyl-2-methylidenebutanedioic acid (3-alkylitaconic acid) derivatives originally isolated from the culture broth of Aspergillus niger FKI-2342. chebi589dcat7 tensyuic acids PMID:17827758 chebi_ontology owl:Class CHEBI:65012 biolink:NamedThing 2-formamidophenyl-2'-thiazolylketone An aromatic ketone in which the two substituents attached to the carbonyl group are 2-formamidophenyl and thiazol-2-yl. chebi589dcat7 N-[2-(1,3-thiazole-2-carbonyl)phenyl]formamide 0 C11H8N2O2S InChI=1S/C11H8N2O2S/c14-7-13-9-4-2-1-3-8(9)10(15)11-12-5-6-16-11/h1-7H,(H,13,14) BNYPSOBOWCDICB-UHFFFAOYSA-N 232.25800 232.03065 [H]C(=O)Nc1ccccc1C(=O)c1nccs1 Reaxys:7131694|PMID:19567706 chebi_ontology owl:Class CHEBI:16397 biolink:NamedThing formamide The simplest monocarboxylic acid amide, obtained by formal condensation of formic acid with ammonia. The parent of the class of formaldehydes. chebi589dcat7 formimidic acid|Formamid|Ameisensaeureamid|Methanamide|carbamaldehyde|Methanamid|Formamide|formamide|FORMAMIDE 0 CH3NO InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3) ZHNUHDYFZUAESO-UHFFFAOYSA-N 45.04066 45.02146 [H]C(N)=O CHEBI:40895|CHEBI:14275|CHEBI:24078|CHEBI:5143 HMDB:HMDB0001536|PMID:12115814|PMID:17184725|Beilstein:505995|PDBeChem:ARF|Wikipedia:Formamide|PMID:21215846|PMID:11545392|Reaxys:505995|CAS:75-12-7|PMID:21932847|PMID:19334838|PMID:21647492|PMID:21229996|PMID:21573300|PMID:21769603|Gmelin:824|MetaCyc:FORMAMIDE|PMID:15082074|PMID:11282235|PMID:21647491|KEGG:C00488|PMID:14750843|UM-BBD_compID:c0796 chebi_ontology owl:Class CHEBI:64708 biolink:NamedThing one-carbon compound An organic molecular entity containing a single carbon atom (C1). chebi589dcat7 one-carbon compounds chebi_ontology owl:Class CHEBI:102689 biolink:NamedThing (3R,6aR,8S,10aR)-N-(4-fluorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide chebi589dcat7 0 C26H32FN3O6 InChI=1S/C26H32FN3O6/c1-34-23-5-3-2-4-17(23)13-28-25(32)12-21-10-11-22-24(36-21)16-35-15-20(31)14-30(22)26(33)29-19-8-6-18(27)7-9-19/h2-9,20-22,24,31H,10-16H2,1H3,(H,28,32)(H,29,33)/t20-,21+,22-,24+/m1/s1 ADXBMBRYFBFALA-GBAAUQCPSA-N 501.548 501.22751 COC1=CC=CC=C1CNC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)NC4=CC=C(C=C4)F)O LINCS:LSM-14036 chebi_ontology owl:Class CHEBI:28938 biolink:NamedThing ammonium An onium cation obtained by protonation of ammonia. chebi589dcat7 [NH4](+)|Ammonium(1+)|NH4+|ammonium ion|ammonium|azanium|ammonium cation|NH4(+) +1 H4N InChI=1S/H3N/h1H3/p+1 QGZKDVFQNNGYKY-UHFFFAOYSA-O 18.03850 18.03383 [H][N+]([H])([H])[H] CHEBI:49783|CHEBI:7435|CHEBI:22534 PMID:17392693|PDBeChem:NH4|MolBase:929|PMID:19596600|Reaxys:16093784|PMID:22265469|PMID:22524020|PMID:14879753|PMID:19199063|PMID:22631217|PMID:19716251|PMID:21993530|Wikipedia:Ammonium|PMID:22562341|PMID:11341317|PMID:11319011|PMID:16345391|PMID:12096804|KEGG:C01342|PMID:16903292|Gmelin:84|PMID:19682559|PMID:14512268|CAS:14798-03-9|PMID:18515490|MetaCyc:AMMONIUM chebi_ontology owl:Class CHEBI:50313 biolink:NamedThing onium cation Mononuclear cations derived by addition of a hydron to a mononuclear parent hydride of the pnictogen, chalcogen and halogen families. chebi589dcat7 onium ions|onium ion|onium cations chebi_ontology owl:Class CHEBI:93862 biolink:NamedThing LSM-4433 chebi589dcat7 0 C10H12O4 InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3 DHZBEENLJMYSHQ-UHFFFAOYSA-N 196.200 196.07356 CC12C3CCC(C1(C(=O)OC2=O)C)O3 LINCS:LSM-4433 chebi_ontology owl:Class CHEBI:47790 biolink:NamedThing furofuran Organic heterobicyclic compounds containing a two furan rings ortho-fused to each other. chebi589dcat7 furofurans chebi_ontology owl:Class CHEBI:129228 biolink:NamedThing (2S,3S)-2-(hydroxymethyl)-6-(1-oxopropyl)-3-phenyl-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-1-carboxamide chebi589dcat7 0 C19H27N3O3 InChI=1S/C19H27N3O3/c1-4-16(24)21-11-19(12-21)17(14-8-6-5-7-9-14)15(10-23)22(19)18(25)20-13(2)3/h5-9,13,15,17,23H,4,10-12H2,1-3H3,(H,20,25)/t15-,17+/m1/s1 VTNWJIKWMRYGDU-WBVHZDCISA-N 345.437 345.20524 CCC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)NC(C)C)CO)C3=CC=CC=C3 LINCS:LSM-40779 chebi_ontology owl:Class CHEBI:139905 biolink:NamedThing bkos#12-CoA(4-) Conjugate base of bkos#12-CoA chebi589dcat7 -4 C33H50N7O22P3S InChI=1S/C33H54N7O22P3S/c1-17-19(42)12-20(43)32(59-17)56-9-4-5-18(41)11-23(45)66-10-8-35-22(44)6-7-36-30(48)27(47)33(2,3)14-58-65(54,55)62-64(52,53)57-13-21-26(61-63(49,50)51)25(46)31(60-21)40-16-39-24-28(34)37-15-38-29(24)40/h15-17,19-21,25-27,31-32,42-43,46-47H,4-14H2,1-3H3,(H,35,44)(H,36,48)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/p-4/t17-,19+,20+,21+,25+,26+,27-,31+,32+/m0/s1 XEXFZJDKGHLWIB-PWGBCQQASA-J 1021.773 1021.19644 C[C@@H]1O[C@@H](OCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O chebi_ontology owl:Class CHEBI:113660 biolink:NamedThing 1-[[(2R,3R)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea chebi589dcat7 0 C22H36N4O4 InChI=1S/C22H36N4O4/c1-14(2)23-22(29)25(7)12-20-15(3)11-26(16(4)13-27)21(28)18-10-17(24(5)6)8-9-19(18)30-20/h8-10,14-16,20,27H,11-13H2,1-7H3,(H,23,29)/t15-,16-,20+/m1/s1 GIKJWVQVMSIYNX-QINHECLXSA-N 420.546 420.27366 C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO LINCS:LSM-25092 chebi_ontology owl:Class CHEBI:154291 biolink:NamedThing CID 91853366 chebi589dcat7 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-alpha-D-manno-hexopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->6)]-alpha-D-manno-hexopyranosyl-(1->6)]-beta-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-D-gluco-hexopyranose|NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-4)Man(a1-3)[NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-2)[NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc|WURCS=2.0/6,14,13/[a2122h-1x_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-2-5-6-4-2-5-6-2-5-6/a4-b1_b4-c1_c3-d1_c6-h1_d4-e1_e4-f1_f3-g2_h2-i1_h6-l1_i4-j1_j3-k2_l4-m1_m3-n2 0 C109H178N8O80 InChI=1S/C109H178N8O80/c1-26(130)110-51-34(138)9-107(104(165)166,192-85(51)59(144)37(141)12-118)195-89-63(148)40(15-121)174-100(76(89)161)187-80-44(19-125)177-94(55(68(80)153)114-30(5)134)171-24-49-62(147)72(157)92(191-97-58(117-33(8)137)71(156)83(47(22-128)180-97)189-102-78(163)91(65(150)42(17-123)176-102)197-109(106(169)170)11-36(140)53(112-28(3)132)87(194-109)61(146)39(143)14-120)103(183-49)172-25-50-66(151)88(75(160)99(182-50)186-81-45(20-126)178-95(56(69(81)154)115-31(6)135)184-79-43(18-124)173-93(164)54(67(79)152)113-29(4)133)190-98-74(159)73(158)84(48(23-129)181-98)185-96-57(116-32(7)136)70(155)82(46(21-127)179-96)188-101-77(162)90(64(149)41(16-122)175-101)196-108(105(167)168)10-35(139)52(111-27(2)131)86(193-108)60(145)38(142)13-119/h34-103,118-129,138-164H,9-25H2,1-8H3,(H,110,130)(H,111,131)(H,112,132)(H,113,133)(H,114,134)(H,115,135)(H,116,136)(H,117,137)(H,165,166)(H,167,168)(H,169,170)/t34-,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-,64-,65-,66+,67+,68+,69+,70+,71+,72-,73+,74-,75-,76+,77+,78-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88-,89-,90-,91-,92-,93?,94+,95-,96-,97-,98+,99-,100-,101-,102-,103-,107-,108-,109-/m0/s1 TWRGZNOWNPOQKP-HUGBZDJSSA-N 2880.599 2879.01062 O([C@H]1[C@H](O)[C@H](O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]3CO)O)[C@H]1O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O[C@]7(O[C@H]([C@H](NC(=O)C)[C@@H](O)C7)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]6O)CO)[C@H](O)[C@H]5NC(=O)C)CO)CO[C@@H]8O[C@@H]([C@@H](O[C@@H]9O[C@@H]([C@H](O)[C@H](O[C@]%10(O[C@H]([C@H](NC(=O)C)[C@@H](O)C%10)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]9O)CO)[C@H](O)[C@H]8NC(=O)C)CO)[C@H]%11O[C@@H]([C@@H](O[C@@H]%12O[C@@H]([C@@H](O[C@@H]%13O[C@@H]([C@H](O)[C@H](O[C@]%14(O[C@H]([C@H](NC(=O)C)[C@@H](O)C%14)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]%13O)CO)[C@H](O)[C@H]%12NC(=O)C)CO)[C@H](O)[C@@H]%11O)CO GlyTouCan:G82393PY|GlyGen:G82393PY chebi_ontology owl:Class CHEBI:96627 biolink:NamedThing (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one chebi589dcat7 0 C24H34F3N5O3 InChI=1S/C24H34F3N5O3/c1-17-12-31(18(2)15-33)23(34)8-5-9-32-21(11-28-29-32)16-35-22(17)14-30(3)13-19-6-4-7-20(10-19)24(25,26)27/h4,6-7,10-11,17-18,22,33H,5,8-9,12-16H2,1-3H3/t17-,18-,22+/m1/s1 DXNYPMFBKGSJNE-HMFYCAOWSA-N 497.555 497.26137 C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC(=CC=C3)C(F)(F)F)[C@H](C)CO LINCS:LSM-8006 chebi_ontology owl:Class CHEBI:108109 biolink:NamedThing 2-[(2-methyl-4-benzofuro[3,2-d]pyrimidinyl)thio]-N-(2-phenylethyl)acetamide chebi589dcat7 0 C21H19N3O2S InChI=1S/C21H19N3O2S/c1-14-23-19-16-9-5-6-10-17(16)26-20(19)21(24-14)27-13-18(25)22-12-11-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,22,25) LAQIBEHWRBFZQH-UHFFFAOYSA-N 377.461 377.11980 CC1=NC2=C(C(=N1)SCC(=O)NCCC3=CC=CC=C3)OC4=CC=CC=C42 LINCS:LSM-19486 chebi_ontology owl:Class CHEBI:35259 biolink:NamedThing benzofurans chebi589dcat7 CHEBI:22721 chebi_ontology owl:Class CHEBI:124949 biolink:NamedThing [(3aR,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-4-ylmethanone chebi589dcat7 0 C28H27N3O3 InChI=1S/C28H27N3O3/c1-30-25-10-7-20(4-3-19-5-8-22(34-2)9-6-19)17-24(25)27-23(26(30)18-32)13-16-31(27)28(33)21-11-14-29-15-12-21/h5-12,14-15,17,23,26-27,32H,13,16,18H2,1-2H3/t23-,26+,27-/m0/s1 DGLRKLGEBQNZIM-RNJDCESWSA-N 453.533 453.20524 CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C#CC4=CC=C(C=C4)OC)C(=O)C5=CC=NC=C5)CO LINCS:LSM-36408 chebi_ontology owl:Class CHEBI:50918 biolink:NamedThing pyrroloquinoline chebi589dcat7 pyrroloquinoline|pyrroloquinolines chebi_ontology owl:Class CHEBI:102695 biolink:NamedThing 2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide chebi589dcat7 0 C20H28N2O6 InChI=1S/C20H28N2O6/c1-3-6-21-18(24)9-13-8-15-14-7-12(22-19(25)11-26-2)4-5-16(14)28-20(15)17(10-23)27-13/h4-5,7,13,15,17,20,23H,3,6,8-11H2,1-2H3,(H,21,24)(H,22,25)/t13-,15+,17+,20-/m1/s1 ZWJVDCAUIXXXGX-GKTLAZJLSA-N 392.447 392.19474 CCCNC(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)COC LINCS:LSM-14042 chebi_ontology owl:Class CHEBI:85188 biolink:NamedThing paritaprevir An azamacrocycle which is used which is in combination with dasabuvir sodium hydrate, ombitasvir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. chebi589dcat7 Veruprevir|(2R,6S,12Z,13aR,14aR,16aS)-N-(cyclopropanesulfonyl)-6-[(5-methylpyrazine-2-carbonyl)amino]-5,16-dioxo-2-[(phenanthridin-6-yl)oxy]-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide|ABT450|ABT 450 0 C40H43N7O7S InChI=1S/C40H43N7O7S/c1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37/h5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51)/b11-5-/t25-,26+,32-,34-,40+/m0/s1 UAUIUKWPKRJZJV-MDJGTQRPSA-N 765.87700 765.29447 Cc1cnc(cn1)C(=O)N[C@H]1CCCCC\C=C/[C@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C1=O)Oc1nc2ccccc2c2ccccc12)C(=O)NS(=O)(=O)C1CC1 PMID:25680759|CAS:1216941-48-8|PMID:25644279|PMID:25646891|KEGG:D10580|Wikipedia:Paritaprevir|PMID:25706092 chebi_ontology owl:Class CHEBI:138707 biolink:NamedThing HP_dp06_0004 A heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose connected in sequence by 1->4 linkages. Sequence: DUAp2S(1-4)-a-D-GlcNp2S6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNp2S6S(1-4)-b-D-GlcAp(1-4)-a-D-GlcNp2S6S. chebi589dcat7 alpha-delta4,5-UA(2S)-(1-4)-alpha-D-GlcpNS(6S)-(1-4)-alpha-L-IdopA(2S)-(1-4)-alpha-D-GlcpNS(6S)-(1-4)-beta-D-GlcpA-(1-4)-alpha-D-GlcpNS(6S)|Hexa 3 octasulfated|4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-alpha-L-idopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose 0 C36H57N3O54S8 InChI=1S/C36H57N3O54S8/c40-5-1-6(28(47)48)82-35(19(5)92-100(72,73)74)86-21-8(3-79-98(66,67)68)84-33(12(14(21)42)39-96(60,61)62)89-24-18(46)25(93-101(75,76)77)36(91-27(24)30(51)52)87-22-9(4-80-99(69,70)71)83-32(11(15(22)43)38-95(57,58)59)88-23-16(44)17(45)34(90-26(23)29(49)50)85-20-7(2-78-97(63,64)65)81-31(53)10(13(20)41)37-94(54,55)56/h1,5,7-27,31-46,53H,2-4H2,(H,47,48)(H,49,50)(H,51,52)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)/t5-,7+,8+,9+,10+,11+,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22+,23-,24-,25+,26-,27+,31-,32+,33+,34+,35-,36+/m0/s1 MUPYKKHZOILGHE-NLFBUPQJSA-N 1652.356 1650.95721 OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O)(=O)=O PMID:20729345|PMID:7717977|GlyTouCan:G92598CL chebi_ontology owl:Class CHEBI:61855 biolink:NamedThing amino hexasaccharide A hexasaccharide derivative having one or more substituted or unsubstituted amino groups in place of hydroxy groups at unspecified positions. chebi589dcat7 amino hexasaccharides chebi_ontology owl:Class CHEBI:43081 biolink:NamedThing 8-benzyl-7-hydroxy-4,10-dioxo-1-phenyl-6-oxa-3,9-diaza-7-phosphatetradecan-14-oic acid 7-oxide An optically active monocarboxylic acid also having amide and phosphonate functional groups. chebi589dcat7 (7R,8S)-8-benzyl-7-hydroxy-4,10-dioxo-1-phenyl-6-oxa-3,9-diaza-7-phosphatetradecan-14-oic acid 7-oxide|N-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLETHYL}-HYDROXYPHOSPHINYL)OXY]ACETYL}-2-PHENYLETHYLAMINE 0 C23H29N2O7P InChI=1S/C23H29N2O7P/c26-20(12-7-13-23(28)29)25-22(16-19-10-5-2-6-11-19)33(30,31)32-17-21(27)24-15-14-18-8-3-1-4-9-18/h1-6,8-11,22H,7,12-17H2,(H,24,27)(H,25,26)(H,28,29)(H,30,31)/t22-/m0/s1 DKQZZKSBRCTCQU-QFIPXVFZSA-N 476.45930 476.17124 OC(=O)CCCC(=O)N[C@H](Cc1ccccc1)[P@](O)(=O)OCC(=O)NCCc1ccccc1 PDB:1MJJ|DrugBank:DB07881|PDBeChem:HAL|PDB:1MJ7|PMID:12948492|PDB:1MH5 chebi_ontology owl:Class CHEBI:35735 biolink:NamedThing dicarboxylic acid monoamide chebi589dcat7 dicarboxylic acid monoamides CHEBI:23691|CHEBI:6976|CHEBI:13210 KEGG:C04131 chebi_ontology owl:Class CHEBI:118606 biolink:NamedThing 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]-2-oxanyl]-N-(pyridin-4-ylmethyl)acetamide chebi589dcat7 0 C21H27N3O6S InChI=1S/C21H27N3O6S/c1-29-16-3-2-4-18(11-16)31(27,28)24-19-6-5-17(30-20(19)14-25)12-21(26)23-13-15-7-9-22-10-8-15/h2-4,7-11,17,19-20,24-25H,5-6,12-14H2,1H3,(H,23,26)/t17-,19+,20-/m0/s1 XDZGUUVZSOVFIF-SXLOBPIMSA-N 449.522 449.16206 COC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CC(=O)NCC3=CC=NC=C3 LINCS:LSM-30055 chebi_ontology owl:Class CHEBI:150528 biolink:NamedThing N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-Acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide chebi589dcat7 WURCS=2.0/6,8,7/[a2122h-1x_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a1221m-1a_1-5][a2112h-1b_1-5]/1-2-3-4-2-5-6-4/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e3-f1_e4-g1|Fuc(a1-3)[Gal(b1-4)]GlcNAc(b1-2)Man(a1-3)[Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc|6-deoxy-alpha-L-galacto-hexopyranosyl-(1->3)-[beta-D-galacto-hexopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-alpha-D-manno-hexopyranosyl-(1->3)-[alpha-D-manno-hexopyranosyl-(1->6)]-beta-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-D-gluco-hexopyranose 0 C54H91N3O40 InChI=1S/C54H91N3O40/c1-12-26(67)33(74)38(79)51(84-12)95-44-25(57-15(4)66)49(90-21(10-63)43(44)94-52-39(80)35(76)28(69)17(6-59)87-52)97-46-36(77)29(70)18(7-60)88-54(46)96-45-30(71)22(11-83-50-37(78)34(75)27(68)16(5-58)86-50)91-53(40(45)81)93-42-20(9-62)89-48(24(32(42)73)56-14(3)65)92-41-19(8-61)85-47(82)23(31(41)72)55-13(2)64/h12,16-54,58-63,67-82H,5-11H2,1-4H3,(H,55,64)(H,56,65)(H,57,66)/t12-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,43+,44+,45-,46-,47?,48-,49-,50-,51-,52-,53-,54+/m0/s1 PDQCPMRJZZHTBU-QSYQQTLVSA-N 1422.303 1421.51788 O([C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@H]1NC(=O)C)CO)[C@@H]4[C@@H](O[C@@H]5[C@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]6CO)O[C@H]7[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]7CO)O)O[C@@H]([C@H]5O)CO[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O)CO)O[C@@H]([C@@H](O)[C@@H]4O)CO GlyGen:G41847IM|GlyTouCan:G41847IM chebi_ontology owl:Class CHEBI:105434 biolink:NamedThing N'-(2-pyrrolylidenemethyl)-2,3-dihydro-1,4-benzodioxin-3-carbohydrazide chebi589dcat7 0 C14H13N3O3 InChI=1S/C14H13N3O3/c18-14(17-16-8-10-4-3-7-15-10)13-9-19-11-5-1-2-6-12(11)20-13/h1-8,13,16H,9H2,(H,17,18) MQDJTAFIJXJIJI-UHFFFAOYSA-N 271.272 271.09569 C1C(OC2=CC=CC=C2O1)C(=O)NNC=C3C=CC=N3 LINCS:LSM-16797 chebi_ontology owl:Class CHEBI:64096 biolink:NamedThing benzodioxine Any organic heterobicyclic compound containing ortho-fused benzene and dioxine rings. chebi589dcat7 benzodioxines chebi_ontology owl:Class CHEBI:16365 biolink:NamedThing quinolin-2-ol A monohydroxyquinoline carrying a hydroxy substituent at position 2. It is an intermediate metabolite produced duting the microbial degradation of quinoline. chebi589dcat7 Quinolin-2-ol|2-Quinolinol|2-Chinolinol|2-Hydroxyquinoline|quinolin-2-ol 0 C9H7NO InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) LISFMEBWQUVKPJ-UHFFFAOYSA-N 145.15800 145.05276 Oc1ccc2ccccc2n1 CHEBI:26502|CHEBI:8725|CHEBI:15004 PMID:15202860|KEGG:C06338|PMID:21558655|CAS:59-31-4|PMID:19856115|PDBeChem:OCH|Reaxys:386285 chebi_ontology owl:Class CHEBI:38775 biolink:NamedThing monohydroxyquinoline A hydroxyquinoline carrying a single hydroxy substituent. chebi589dcat7 monohydroxyquinolines chebi_ontology owl:Class CHEBI:92927 biolink:NamedThing 4-morpholinyl-(3,4,5-trimethoxyphenyl)methanone chebi589dcat7 trifenoxazin|sedoxazine|trioxazin|trioxazine|trimethoxazine|trimetozin 0 C14H19NO5 InChI=1S/C14H19NO5/c1-17-11-8-10(9-12(18-2)13(11)19-3)14(16)15-4-6-20-7-5-15/h8-9H,4-7H2,1-3H3 XWVOEFLBOSSYGM-UHFFFAOYSA-N 281.305 281.12632 COC1=CC(=CC(=C1OC)OC)C(=O)N2CCOCC2 CAS:635-41-6|Drug_Central:2756|LINCS:LSM-3176 chebi_ontology owl:Class CHEBI:38785 biolink:NamedThing morpholines Any compound containing morpholine as part of its structure. chebi589dcat7 chebi_ontology owl:Class CHEBI:10041 biolink:NamedThing withanolide D A withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 22 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Tubocapsicum anomalum and Withania somnifera, it exhibits cytotoxic activity. chebi589dcat7 4beta,20alpha-dihydroxy-1-oxo-5beta,6beta-epoxy-20S,22R-witha-2,24-dienolide|(4beta,5beta,6beta,22R)-4,20-dihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione|Withanolide D 0 C28H38O6 InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28+/m0/s1 SASUFNRGCZMRFD-JCUIILOWSA-N 470.59770 470.26684 CC1=C(C)C(=O)O[C@H](C1)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C CHEBI:66324 PMID:20836852|KNApSAcK:C00003677|PMID:17103214|Reaxys:5173298|PMID:22479585|CAS:30655-48-2|PMID:22695853|PMID:17417907|KEGG:C08842|PMID:1125091 chebi_ontology owl:Class CHEBI:166628 biolink:NamedThing Icaritin 3-rhamnoside chebi589dcat7 5,7-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 0 C27H32O11 InChI=1S/C27H32O11/c1-12-19(30)21(32)22(33)26(36-12)38-25-20(31)18-17(29)11-16(28)15(9-10-27(2,3)34)24(18)37-23(25)13-5-7-14(35-4)8-6-13/h5-8,11-12,19,21-22,26,28-30,32-34H,9-10H2,1-4H3/t12?,19-,21?,22-,26-/m0/s1 MDKYYFBRCUVEAN-YXGZRXAKSA-N 532.542 532.19446 O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC3=C(CCC(O)(C)C)C(O)=CC(O)=C3C2=O)C4=CC=C(OC)C=C4)C Chemspider:24844745|LIPID_MAPS_instance:LMPK12112018 chebi_ontology owl:Class CHEBI:97463 biolink:NamedThing N-[(2S,3R)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylpyrazine-2-carboxamide chebi589dcat7 0 C21H29ClN4O5S InChI=1S/C21H29ClN4O5S/c1-15(20(31-4)13-25(3)21(28)19-11-23-9-10-24-19)12-26(16(2)14-27)32(29,30)18-7-5-17(22)6-8-18/h5-11,15-16,20,27H,12-14H2,1-4H3/t15-,16-,20-/m1/s1 FDINZZIDFRBVPX-JXXFODFXSA-N 484.999 484.15472 C[C@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@@H](CN(C)C(=O)C2=NC=CN=C2)OC LINCS:LSM-8842 chebi_ontology owl:Class CHEBI:132382 biolink:NamedThing tripfordine C A sesquiterpene alkaloid with formula C36H45NO17, that is isolated from the root bark of Tripterygium hypoglaucum. chebi589dcat7 0 C36H45NO17 InChI=1S/C36H45NO17/c1-15-16(2)31(44)53-28-26(50-19(5)40)30(52-21(7)42)35(14-47-17(3)38)29(51-20(6)41)25(49-18(4)39)24-27(43)36(35,34(28,9)46)54-33(24,8)13-48-32(45)23-12-37-11-10-22(15)23/h10-12,15-16,24-30,43,46H,13-14H2,1-9H3/t15?,16-,24-,25-,26+,27-,28+,29-,30+,33+,34+,35-,36+/m1/s1 INDHYPIBEYIOOF-CSDGJUIDSA-N 763.740 763.26875 [C@@H]1(C(O[C@@]2([C@](O)([C@@]34[C@H](O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)[C@@](COC(C5=C(C1C)C=CN=C5)=O)(C)O4)C)[H])=O)C Pubchem:101416498|PMID:23252270|Reaxys:18617394|KNApSAcK:C00041946|CAS:911306-27-9 chebi_ontology owl:Class CHEBI:4194 biolink:NamedThing D-hexose A hexose that has D-configuration at position 5. chebi589dcat7 D-hexoses|D-hexopyranose|D-hexose|D-Hexose 0 C6H12O6 180.156 180.06339 KEGG:C00738 chebi_ontology owl:Class CHEBI:18133 biolink:NamedThing hexose Any six-carbon monosaccharide which in its linear form contains either an aldehyde group at position 1 (aldohexose) or a ketone group at position 2 (ketohexose). chebi589dcat7 WURCS=2.0/1,1,0/[axxxxh-1x_1-5_2*NCC/3=O]/1/|Hexose|hexoses CHEBI:5709|CHEBI:24590|CHEBI:14399 GlyTouCan:G70994MS|KEGG:C00738|GlyGen:G70994MS chebi_ontology owl:Class CHEBI:107115 biolink:NamedThing 2-[[3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]thio]-N-(2-oxolanylmethyl)acetamide chebi589dcat7 0 C17H25N3O4S2 InChI=1S/C17H25N3O4S2/c1-11-8-13-15(26-11)16(22)20(5-7-23-2)17(19-13)25-10-14(21)18-9-12-4-3-6-24-12/h11-12H,3-10H2,1-2H3,(H,18,21) SMUZSXNGFPOHJN-UHFFFAOYSA-N 399.531 399.12865 CC1CC2=C(S1)C(=O)N(C(=N2)SCC(=O)NCC3CCCO3)CCOC LINCS:LSM-18469 chebi_ontology owl:Class CHEBI:134303 biolink:NamedThing phosphatidylcholine 18:0 A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl groups contain a total of 18 carbons and no double bonds. chebi589dcat7 phosphatidylcholine(18:0)|PC 18:0|PC(18:0) 0 C26H52NO8P 311.226 537.34305 [C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)* chebi_ontology owl:Class CHEBI:52033 biolink:NamedThing diIC18(7) dye chebi589dcat7 1,1'-dioctadecyl-3,3,3',3'-tetramethylindotricarbocyanine iodide|DiR|2-[7-(3,3-dimethyl-1-octadecyl-1,3-dihydro-2H-indol-2-ylidene)hepta-1,3,5-trien-1-yl]-3,3-dimethyl-1-octadecyl-3H-indolium iodide 0 C63H101IN2 InChI=1S/C63H101N2.HI/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-46-54-64-58-50-44-42-48-56(58)62(3,4)60(64)52-40-36-35-37-41-53-61-63(5,6)57-49-43-45-51-59(57)65(61)55-47-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;/h35-37,40-45,48-53H,7-34,38-39,46-47,54-55H2,1-6H3;1H/q+1;/p-1 JLIOTPLALDYAEH-UHFFFAOYSA-M 1013.39390 1012.70095 [I-].[H]C(=C([H])C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C chebi_ontology owl:Class CHEBI:50356 biolink:NamedThing organic iodide salt chebi589dcat7 organic iodide salts chebi_ontology owl:Class CHEBI:157615 biolink:NamedThing xanthoxycyclin D chebi589dcat7 cyclo-(Gly-Thr-Val-Ala-Val-Gln-Phe-Leu)|cyclo-GTVAVQFL 0 C39H61N9O10 InChI=1S/C39H61N9O10/c1-19(2)16-26-34(53)41-18-29(51)46-32(23(8)49)39(58)48-30(20(3)4)37(56)42-22(7)33(52)47-31(21(5)6)38(57)43-25(14-15-28(40)50)35(54)45-27(36(55)44-26)17-24-12-10-9-11-13-24/h9-13,19-23,25-27,30-32,49H,14-18H2,1-8H3,(H2,40,50)(H,41,53)(H,42,56)(H,43,57)(H,44,55)(H,45,54)(H,46,51)(H,47,52)(H,48,58)/t22-,23+,25-,26-,27-,30-,31-,32-/m0/s1 DSKFBUTXBARKBF-JDZLRXBFSA-N 815.970 815.45414 chebi_ontology owl:Class CHEBI:157605 biolink:NamedThing orbitide Orbitides are head-to-tail cyclic peptides that are ribosomally synthesized, post-translationally modified, and lack disulfide bonds. chebi589dcat7 orbitides chebi_ontology owl:Class CHEBI:25618 biolink:NamedThing 2-hydroxylaminobenzoic acid An aminobenzoic acid that is benzoic acid substutited by a hydroxyamino group at position 2. chebi589dcat7 2-(hydroxyamino)benzoic acid|N-(2-carboxyphenyl)hydroxylamine|o-Hydroxylaminobenzoate|N-hydroxy-anthranilic acid 0 C7H7NO3 InChI=1S/C7H7NO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4,8,11H,(H,9,10) JKRIWPXSEMPTNP-UHFFFAOYSA-N 153.13540 153.04259 ONc1ccccc1C(O)=O Reaxys:2640780|PMID:10623604|PMID:5833392|KNApSAcK:C00007557|KEGG:C16235 chebi_ontology owl:Class CHEBI:24709 biolink:NamedThing hydroxylamines Hydroxylamine, H2N-OH, and its hydrocarbyl derivatives. chebi589dcat7 chebi_ontology owl:Class CHEBI:152543 biolink:NamedThing alpha-L-Fucp-(1->2)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc A branched amino hexasaccharide in which an alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine linear pentasaccharide carries at the galactose residue proximal to the reducing end a second alpha-L-fucosyl residue via a (1->2) linkage. chebi589dcat7 Fuca1-2Galb1-3GalNAca1-3(Fuca1-2)Galb1-4GlcNAcb|alpha-L-Fuc-(1->2)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc|alpha-L-fucosyl-(1->2)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine|alpha-L-fucopyranosyl-(1->2)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose|N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-Acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide|6-deoxy-alpha-L-galacto-hexopyranosyl-(1->2)-beta-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galacto-hexopyranosyl-(1->3)-[6-deoxy-alpha-L-galacto-hexopyranosyl-(1->2)]-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranose|WURCS=2.0/4,6,5/[a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5][a1221m-1a_1-5][a2112h-1a_1-5_2*NCC/3=O]/1-2-3-4-2-3/a4-b1_b2-c1_b3-d1_d3-e1_e2-f1|Fucalpha1-2Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta|6-deoxy-alpha-L-galactopyranosyl-(1->2)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose|Fuc(a1-2)Gal(b1-3)GalNAc(a1-3)[Fuc(a1-2)]Gal(b1-4)b-GlcNAc 0 C40H68N2O29 InChI=1S/C40H68N2O29/c1-9-19(49)25(55)28(58)37(61-9)70-33-27(57)21(51)13(5-43)65-39(33)68-31-18(42-12(4)48)36(64-14(6-44)22(31)52)69-32-23(53)15(7-45)66-40(34(32)71-38-29(59)26(56)20(50)10(2)62-38)67-30-16(8-46)63-35(60)17(24(30)54)41-11(3)47/h9-10,13-40,43-46,49-60H,5-8H2,1-4H3,(H,41,47)(H,42,48)/t9-,10-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23-,24+,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+,35+,36+,37-,38-,39-,40-/m0/s1 FEZUNWSDGGPZME-HZCAEVAOSA-N 1040.969 1040.39077 [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O)NC(=O)C)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(C)=O GlyTouCan:G62735WZ|GlyGen:G62735WZ|PMID:31537530 chebi_ontology owl:Class CHEBI:139803 biolink:NamedThing bhos#26-CoA CoA ester of bhos#26 chebi589dcat7 0 C42H74N7O22P3S InChI=1S/C42H74N7O22P3S/c1-26-28(51)21-29(52)41(68-26)65-18-13-11-9-7-5-4-6-8-10-12-14-27(50)20-32(54)75-19-17-44-31(53)15-16-45-39(57)36(56)42(2,3)23-67-74(63,64)71-73(61,62)66-22-30-35(70-72(58,59)60)34(55)40(69-30)49-25-48-33-37(43)46-24-47-38(33)49/h24-30,34-36,40-41,50-52,55-56H,4-23H2,1-3H3,(H,44,53)(H,45,57)(H,61,62)(H,63,64)(H2,43,46,47)(H2,58,59,60)/t26-,27+,28+,29+,30+,34+,35+,36-,40+,41+/m0/s1 HSZGYVDGKGUWHL-WFYPENTMSA-N 1154.060 1153.38205 C[C@@H]1O[C@@H](OCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O chebi_ontology owl:Class CHEBI:85511 biolink:NamedThing 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one Any member of the class of 2-pyranones that is 4-hydroxy-6-methyl-2H-pyran-2-one in which one of the hydrogens of the methyl group has been replaced by an acyl group. chebi589dcat7 6-(acylmethyl)-4-hydroxy-2H-pyran-2-ones|acyl tetraketide pyran-2-ones|acyl tetraketide pyran-2-one 0 C7H5O4R 153.11220 153.01878 Oc1cc(CC([*])=O)oc(=O)c1 PMID:15984864 chebi_ontology owl:Class CHEBI:26188 biolink:NamedThing polyketide Natural and synthetic compounds containing alternating carbonyl and methylene groups ('beta-polyketones'), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations, etc. Considered by many to be synonymous with the less frequently used terms acetogenins and ketides. chebi589dcat7 polyketides|polyketide chebi_ontology owl:Class CHEBI:141294 biolink:NamedThing triacylglycerol 60:6 chebi589dcat7 TG(60:6)|triacylglycerol(60:6)|TAG(60:6) 0 C63H110O6 173.101 962.83024 C(C(OC(*)=O)COC(=O)*)OC(=O)* chebi_ontology owl:Class CHEBI:134932 biolink:NamedThing dimetofrine chebi589dcat7 dimethophrine|anassicol|dimetrophine 0 C11H17NO4 InChI=1S/C11H17NO4/c1-12-6-8(13)7-4-9(15-2)11(14)10(5-7)16-3/h4-5,8,12-14H,6H2,1-3H3 ZKGDBJAHIIXDDW-UHFFFAOYSA-N 227.257 227.11576 C(CNC)(O)C1=CC(OC)=C(C(=C1)OC)O CAS:22950-29-4|Drug_Central:909 chebi_ontology owl:Class CHEBI:126769 biolink:NamedThing [(3aS,4R,9bS)-4-(hydroxymethyl)-8-(2-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(1,3-benzodioxol-5-yl)methanone chebi589dcat7 0 C27H26N2O5 InChI=1S/C27H26N2O5/c1-32-23-5-3-2-4-18(23)16-6-8-21-20(12-16)26-19(22(14-30)28-21)10-11-29(26)27(31)17-7-9-24-25(13-17)34-15-33-24/h2-9,12-13,19,22,26,28,30H,10-11,14-15H2,1H3/t19-,22-,26-/m0/s1 SUWKGMTXPINBOT-NHZRIVAWSA-N 458.507 458.18417 COC1=CC=CC=C1C2=CC3=C(C=C2)N[C@H]([C@H]4[C@@H]3N(CC4)C(=O)C5=CC6=C(C=C5)OCO6)CO LINCS:LSM-38332 chebi_ontology owl:Class CHEBI:123426 biolink:NamedThing N-[2-[2,4-dioxo-5-(3-pyridinylmethylidene)-3-thiazolidinyl]ethyl]-4-methylsulfonyl-3-nitrobenzamide chebi589dcat7 0 C19H16N4O7S2 InChI=1S/C19H16N4O7S2/c1-32(29,30)16-5-4-13(10-14(16)23(27)28)17(24)21-7-8-22-18(25)15(31-19(22)26)9-12-3-2-6-20-11-12/h2-6,9-11H,7-8H2,1H3,(H,21,24) GIMQNYKJMCNDAX-UHFFFAOYSA-N 476.486 476.04604 CS(=O)(=O)C1=C(C=C(C=C1)C(=O)NCCN2C(=O)C(=CC3=CN=CC=C3)SC2=O)[N+](=O)[O-] LINCS:LSM-34868 chebi_ontology owl:Class CHEBI:112614 biolink:NamedThing N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-2-phenylacetamide chebi589dcat7 0 C24H35N5O4 InChI=1S/C24H35N5O4/c1-18-14-28(19(2)16-30)23(31)10-7-11-29-21(13-25-26-29)17-33-22(18)15-27(3)24(32)12-20-8-5-4-6-9-20/h4-6,8-9,13,18-19,22,30H,7,10-12,14-17H2,1-3H3/t18-,19+,22+/m0/s1 MESWQEBVROHANN-NNMXDRDESA-N 457.567 457.26890 C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)CC3=CC=CC=C3)[C@H](C)CO LINCS:LSM-24024 chebi_ontology owl:Class CHEBI:95155 biolink:NamedThing 1-[(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone chebi589dcat7 0 C21H32O2 InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16?,17+,18?,19?,20-,21+/m0/s1 ORNBQBCIOKFOEO-WPVPORHCSA-N 316.478 316.24023 CC(=O)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C LINCS:LSM-6429 chebi_ontology owl:Class CHEBI:5516 biolink:NamedThing sodium aurothiomalate A variable mixture of the mono- and di-sodium salts of aurothiomalic acid. It is used for treatment of rheumatoid arthritis. chebi589dcat7 Myochrysine (TN)|Gold sodium thiomalate|Sodium aurothiomalate CHEBI:75985 PMID:3936929|PMID:7720377|PMID:20099230|PMID:8445531|PMID:20225983|PMID:2822844|PMID:21467262|PMID:3134898|PMID:6318557|PMID:19194667|PMID:2571649|PMID:92161|PMID:445303|PMID:19192274|PMID:2977403|PMID:20386869|PMID:23686086|PMID:7525650|PMID:818413|PMID:6812186|Wikipedia:Sodium_aurothiomalate|CAS:12244-57-4|PMID:6427463|PMID:2840130|KEGG:D00992 chebi_ontology owl:Class CHEBI:117784 biolink:NamedThing N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide chebi589dcat7 0 C30H49N3O7S InChI=1S/C30H49N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h14-15,17,21-24,28,31,34H,6-13,16,18-20H2,1-5H3/t21-,22+,23-,28-/m1/s1 BJJOMMAJAORXGV-JTNFPWQOSA-N 595.793 595.32912 C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3 LINCS:LSM-29233 chebi_ontology owl:Class CHEBI:143850 biolink:NamedThing 3,3-dimethyloctane An alkane that is octane in which the two methylene hydrogens at position 3 have been replaced by methyl groups. chebi589dcat7 3,3-dimethyl-octane|3,3-dimethyloctane 0 C10H22 InChI=1S/C10H22/c1-5-7-8-9-10(3,4)6-2/h5-9H2,1-4H3 DBULLUBYDONGLT-UHFFFAOYSA-N 142.286 142.17215 CCCCCC(CC)(C)C PMID:29998033|PMID:25849382|PMID:31059388|CAS:4110-44-5 chebi_ontology owl:Class CHEBI:36832 biolink:NamedThing cyanate ester Esters of cyanic acid, HOC#N. chebi589dcat7 cyanate esters|cyanate ester chebi_ontology owl:Class CHEBI:23420 biolink:NamedThing cyanates Salts and esters of cyanic acid, HOC#N; compounds carrying the cyanate functional group -O-C#N. chebi589dcat7 cyanates chebi_ontology owl:Class CHEBI:128138 biolink:NamedThing [(8R,9R,10S)-6-ethylsulfonyl-9-[4-[2-(2-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol chebi589dcat7 0 C24H29N3O3S InChI=1S/C24H29N3O3S/c1-2-31(29,30)26-15-5-6-16-27-22(17-26)24(23(27)18-28)20-11-8-19(9-12-20)10-13-21-7-3-4-14-25-21/h3-4,7-9,11-12,14,22-24,28H,2,5-6,15-18H2,1H3/t22-,23+,24+/m0/s1 SVGNIWFXRRYTAB-RBZQAINGSA-N 439.572 439.19296 CCS(=O)(=O)N1CCCCN2[C@@H](C1)[C@H]([C@H]2CO)C3=CC=C(C=C3)C#CC4=CC=CC=N4 LINCS:LSM-39693 chebi_ontology owl:Class CHEBI:111070 biolink:NamedThing N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide chebi589dcat7 0 C27H42F3N3O5 InChI=1S/C27H42F3N3O5/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-25(35)11-12-27(28,29)30)9-10-23(22)38-20(3)8-6-7-13-37-24(18)16-32(4)5/h9-10,14,18-20,24,34H,6-8,11-13,15-17H2,1-5H3,(H,31,35)/t18-,19+,20+,24-/m1/s1 JFWSYQFTTWMPPF-KCOOYEKVSA-N 545.636 545.30766 C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C LINCS:LSM-22513 chebi_ontology owl:Class CHEBI:85138 biolink:NamedThing cobalt(II) acetate A cobalt salt in which the cobalt metal is in the +2 oxidation state and the counter-anion is acetate. chebi589dcat7 Cobaltous acetate|Cobaltous diacetate|Acetic acid, cobalt(2+) salt|Cobalt diacetate|Cobalt(2+) acetate|Acetic acid, cobalt(2+) salt (2:1)|cobalt(2+) diacetate|Bis(acetato)cobalt 0 C4H6CoO4 InChI=1S/2C2H4O2.Co/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2 QAHREYKOYSIQPH-UHFFFAOYSA-L 177.02120 176.95980 [Co++].CC([O-])=O.CC([O-])=O PMID:3437779|Wikipedia:Cobalt(II)_acetate|CAS:71-48-7|PMID:4723783|Reaxys:3692529|PMID:25042713 chebi_ontology owl:Class CHEBI:35698 biolink:NamedThing cobalt salt chebi589dcat7 cobalt salt|cobalt salts chebi_ontology owl:Class CHEBI:84587 biolink:NamedThing 2,3-saturated fatty aldehyde Any fatty aldehyde that is saturated at positions 2 and 3. chebi589dcat7 2,3-saturated fatty aldehyde 0 C3H5OR 57.07120 57.03404 [*]CCC=O chebi_ontology owl:Class CHEBI:35746 biolink:NamedThing fatty aldehyde An aldehyde formally arising from reduction of the carboxylic acid group of its corresponding fatty acid, having a carbonyl group at one end of the carbon chain. chebi589dcat7 a fatty aldehyde|fatty aldehydes 0 CHOR 29.01800 29.00274 [*]C=O PMID:15210368|PMID:21347727|PMID:21341652 chebi_ontology owl:Class CHEBI:42400 biolink:NamedThing 1-(5-amino-1,3,4-thiadiazol-2-yl)-1,1-difluoromethanesulfonamide chebi589dcat7 chebi_ontology owl:Class CHEBI:37297 biolink:NamedThing holmium molecular entity chebi589dcat7 holmium compounds|holmium molecular entity|holmium molecular entities chebi_ontology owl:Class CHEBI:33775 biolink:NamedThing lanthanoid molecular entity chebi589dcat7 lanthanoid molecular entities|lanthanoid compounds chebi_ontology owl:Class CHEBI:135433 biolink:NamedThing pargeverine chebi589dcat7 propinox|pargeverine hydrochloride|pargeverine HCl|propinox hydrochloride 0 C21H23NO3 InChI=1S/C21H23NO3/c1-4-16-25-21(18-11-7-5-8-12-18,19-13-9-6-10-14-19)20(23)24-17-15-22(2)3/h1,5-14H,15-17H2,2-3H3 QNPHCSSJLHAKSA-UHFFFAOYSA-N 337.413 337.16779 C(C(OCCN(C)C)=O)(OCC#C)(C1=CC=CC=C1)C2=CC=CC=C2 Drug_Central:2064|CAS:13479-13-5 chebi_ontology owl:Class CHEBI:39731 biolink:NamedThing D-sorbose 1,6-bisphosphate chebi589dcat7 D-sorbose 1,6-bis(dihydrogen phosphate)|1,6-di-O-phosphono-D-sorbose 0 C6H14O12P2 InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5+,6+/m1/s1 XPYBSIWDXQFNMH-PYWDMBMJSA-N 340.11568 339.99605 O[C@H](COP(O)(O)=O)[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O PDBeChem:2FP|Beilstein:4820637 chebi_ontology owl:Class CHEBI:24970 biolink:NamedThing ketohexose bisphosphate chebi589dcat7 ketohexose bisphosphates|ketohexose bisphosphate chebi_ontology owl:Class CHEBI:175062 biolink:NamedThing Artocarpanone A chebi589dcat7 5-hydroxy-2-(2-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one 0 C17H16O6 InChI=1S/C17H16O6/c1-21-9-3-4-11(12(18)5-9)15-8-14(20)17-13(19)6-10(22-2)7-16(17)23-15/h3-7,15,18-19H,8H2,1-2H3 SNKAPDDRKJEOFE-UHFFFAOYSA-N 316.309 316.09469 O1C(CC(=O)C=2C1=CC(OC)=CC2O)C3=C(O)C=C(OC)C=C3 LIPID_MAPS_instance:LMPK12140535|Chemspider:24846543|HMDB:HMDB0041234 chebi_ontology owl:Class CHEBI:148059 biolink:NamedThing (2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid chebi589dcat7 WURCS=2.0/5,10,9/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-1-2-3-1-4-5-1-3-1/a4-b1_b4-c1_c3-d1_c6-i1_d2-e1_d4-h1_e4-f1_f6-g2_i2-j1|NeuAc(a2-6)Gal(b1-4)GlcNAc(b1-2)[GlcNAc(b1-4)]Man(a1-3)[GlcNAc(b1-2)Man(a1-6)]Man(b1-4)GlcNAc(b1-4)b-GlcNAc|5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->6)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-[2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)]-alpha-D-manno-hexopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-alpha-D-manno-hexopyranosyl-(1->6)]-beta-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranose 0 C75H124N6O54 InChI=1S/C75H124N6O54/c1-18(90)76-35-24(96)7-75(74(115)116,135-61(35)41(98)25(97)8-82)118-17-34-45(102)52(109)54(111)70(127-34)130-58-30(13-87)124-69(40(51(58)108)81-23(6)95)134-64-55(112)60(129-66-37(78-20(3)92)47(104)42(99)26(9-83)120-66)32(15-89)125-73(64)132-62-46(103)33(16-117-72-63(53(110)44(101)28(11-85)122-72)133-67-38(79-21(4)93)48(105)43(100)27(10-84)121-67)126-71(56(62)113)131-59-31(14-88)123-68(39(50(59)107)80-22(5)94)128-57-29(12-86)119-65(114)36(49(57)106)77-19(2)91/h24-73,82-89,96-114H,7-17H2,1-6H3,(H,76,90)(H,77,91)(H,78,92)(H,79,93)(H,80,94)(H,81,95)(H,115,116)/t24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45-,46+,47+,48+,49+,50+,51+,52-,53-,54+,55-,56-,57+,58+,59+,60+,61+,62-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73+,75+/m0/s1 KDYSEAXDNZXNLY-NQJLGVCHSA-N 1973.805 1972.71414 O([C@@H]1[C@H](O)[C@@H](O[C@@H]([C@H]1O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO)CO)O[C@H]4[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]5CO)O)[C@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7NC(=O)C)CO)[C@H](O)[C@@H]6O[C@@H]8O[C@@H]([C@@H](O[C@@H]9O[C@@H]([C@H](O)[C@H](O)[C@H]9O)CO[C@]%10(O[C@H]([C@H](NC(=O)C)[C@@H](O)C%10)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H]8NC(=O)C)CO)CO GlyTouCan:G13267ZY|GlyGen:G13267ZY chebi_ontology owl:Class CHEBI:90811 biolink:NamedThing beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide A glycopentaosylceramide having beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl component attached to the primary hydroxy function of a ceramide with undefined sphingoid base. chebi589dcat7 a lactoside III(4)-a-Fuc-Lc4Cer|beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer|beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer 0 C36H60N2O27R2 952.860 952.33834 [C@H]1(O[C@@H]([C@H](O)[C@@H]([C@H]1O)O)CO)O[C@@H]2[C@H]([C@H](O[C@@H]3[C@H]([C@H](O[C@@H]4[C@H](O[C@@H](OC[C@@H]([C@@H](*)O)NC(=O)*)[C@@H]([C@H]4O)O)CO)O[C@@H]([C@@H]3O)CO)O)O[C@H](CO)[C@H]2O[C@@H]5O[C@H]([C@H]([C@H]([C@@H]5O)O)O)C)NC(C)=O chebi_ontology owl:Class CHEBI:23073 biolink:NamedThing glycopentaosylceramide An oligoglycosylceramide consisting of a glycopentaosyl moiety attached to the ceramide oxygen with an unspecified N-acyl substituent attached to the ceramide nitrogen. chebi589dcat7 chebi_ontology owl:Class CHEBI:79401 biolink:NamedThing vincristine sulfate An organic sulfate salt containing equimolar amounts of vincristine(2+) and sulfate. Used for the treatment of a variety of cancers. chebi589dcat7 Marqibo|Vincasar|Vincrex|Oncovin 0 C46H58N4O10.O4S InChI=1S/C46H56N4O10.H2O4S/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6;1-5(2,3)4/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1 AQTQHPDCURKLKT-JKDPCDLQSA-N 923.040 922.36702 C1=C(C(=CC2=C1N([C@@]3([C@@]24[C@@]5([C@]([C@H]([C@]3(O)C(=O)OC)OC(C)=O)(C=CC[NH+]5CC4)CC)[H])[H])C=O)[C@@]6(C=7NC8=CC=CC=C8C7CC[NH+]9C[C@](C[C@@H](C9)C6)(O)CC)C(OC)=O)OC.O=S(=O)([O-])[O-] KEGG:D02197|CAS:2068-78-2|PMID:30239252|PMID:26661090|PMID:27616886|PMID:29540104|PMID:23212117|KEGG:C13974|PMID:30210349 chebi_ontology owl:Class CHEBI:51337 biolink:NamedThing organic sulfate salt chebi589dcat7 organic sulfate salts chebi_ontology owl:Class CHEBI:66709 biolink:NamedThing methyl 3,4-dihydroxy-5-(3'-methyl-2'-butenyl)benzoate A benzoate ester that is methyl benzoate substituted by hydroxy groups at positions 3 and 4 and a prenyl group at position 5. Isolated from Piper glabratum and Piper acutifolium, it exhibits antileishmanial activity. chebi589dcat7 methyl 3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)benzoate 0 C13H16O4 InChI=1S/C13H16O4/c1-8(2)4-5-9-6-10(13(16)17-3)7-11(14)12(9)15/h4,6-7,14-15H,5H2,1-3H3 ZVMALUVLYJRPEZ-UHFFFAOYSA-N 236.26370 236.10486 COC(=O)c1cc(O)c(O)c(CC=C(C)C)c1 PMID:18712933|Reaxys:19220845 chebi_ontology owl:Class CHEBI:53432 biolink:NamedThing 1-benzyl-2-chloromethylimidazole An imidazole derivative containing benzyl and chloromethyl substituents at positions 1 and 2, respectively. chebi589dcat7 1-benzyl-2-(chloromethyl)-1H-imidazole 0 C11H11ClN2 InChI=1S/C11H11ClN2/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10/h1-7H,8-9H2 VDIVGSUHQVOULM-UHFFFAOYSA-N 206.67100 206.06108 ClCc1nccn1Cc1ccccc1 Beilstein:155430 chebi_ontology owl:Class CHEBI:24780 biolink:NamedThing imidazoles A five-membered organic heterocycle containing two nitrogen atoms at positions 1 and 3, or any of its derivatives; compounds containing an imidazole skeleton. chebi589dcat7 chebi_ontology owl:Class CHEBI:2333 biolink:NamedThing 9-Hydroxy-2-nitrofluorene chebi589dcat7 9-Hydroxy-2-nitrofluorene|9-OHNF 0 C13H9NO3 InChI=1S/C13H9NO3/c15-13-11-4-2-1-3-9(11)10-6-5-8(14(16)17)7-12(10)13/h1-7,13,15H ZUXWEWNCAHRWBV-UHFFFAOYSA-N 227.216 227.05824 OC1c2ccccc2-c2ccc(cc12)[N+]([O-])=O KEGG:C10924|CAS:28149-15-7 chebi_ontology owl:Class CHEBI:24059 biolink:NamedThing fluorenes An ortho-fused polycyclic arene in which the skeleton is composed of two benzene rings ortho-fused to cyclopentane. chebi589dcat7 chebi_ontology owl:Class CHEBI:76058 biolink:NamedThing chloroorienticin B A glycopeptide that is isolated from Amycolatopsis orientalis. chebi589dcat7 (1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-19-{[(2R)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2(3,6).2(14,17).1(8,12).1(29,33).0(10,25).0(34,39)]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid 0 C66H75Cl2N9O24 InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53-,54+,55+,57-,65-,66-/m0/s1 ATHQCOUEZPBNLP-JWYJDYCQSA-N 1449.25400 1447.43020 CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)(N)[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2 PMID:15070728|CAS:118373-81-2|Reaxys:6797909|MetaCyc:CPD-15748|PMID:16045364 chebi_ontology owl:Class CHEBI:24396 biolink:NamedThing glycopeptide Any carbohydrate derivative that consists of glycan moieties covalently attached to the side chains of the amino acid residues that constitute the peptide. chebi589dcat7 glycopeptides CHEBI:5478|CHEBI:24395 chebi_ontology owl:Class CHEBI:10550 biolink:NamedThing ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol chebi589dcat7 ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol 0 C45H38O16 InChI=1S/C45H38O16/c46-20-4-6-22-32(14-20)59-43(18-2-9-26(49)29(52)12-18)40(57)34(22)36-38(55)24-16-31(54)42(17-1-8-25(48)28(51)11-17)61-45(24)37(39(36)56)35-23-7-5-21(47)15-33(23)60-44(41(35)58)19-3-10-27(50)30(53)13-19/h1-15,31,34-35,40-44,46-58H,16H2/t31-,34+,35+,40+,41+,42+,43+,44-/m0/s1 VYURQCQMACPHRC-FXDUNFGRSA-N 834.775 834.21599 O[C@H]1Cc2c(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)ccc34)c3ccc(O)c(O)c3)c(O)c([C@@H]3[C@@H](O)[C@@H](Oc4cc(O)ccc34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 KEGG:C10225|CAS:88269-47-0|KNApSAcK:C00002921 chebi_ontology owl:Class CHEBI:26267 biolink:NamedThing proanthocyanidin A flavonoid oligomer obtained by the the condensation of two or more units of hydroxyflavans. chebi589dcat7 condensed tannins|proanthocyanidins|polyflavonoid tannins Wikipedia:Proanthocyanidin chebi_ontology owl:Class CHEBI:64086 biolink:NamedThing vanoxerine dihydrochloride A hydrochloride salt that is obtained by reaction of vanoxerine with two equivalents of hydrogen chloride. Potent, competitive inhibitor of dopamine uptake (Ki = 1 nM for inhibition of striatal dopamine uptake). Has > 100-fold lower affinity for the noradrenalin and 5-HT uptake carriers. Also a potent sigma ligand (IC50 = 48 nM). Centrally active following systemic administration. chebi589dcat7 1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-phenylpropyl)piperazinediium dichloride|1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-phenylpropyl)piperazine dihydrochloride|Vanoxerine hydrochloride|GBR12909 dihydrochloride|GBR 12909 dihydrochloride 0 C28H34Cl2F2N2O InChI=1S/C28H32F2N2O.2ClH/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23;;/h1-3,5-6,8-15,28H,4,7,16-22H2;2*1H MIBSKSYCRFWIRU-UHFFFAOYSA-N 523.48500 522.20163 Cl.Cl.Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1 PMID:7700571|Reaxys:5696321|PMID:10640288|CAS:67469-78-7|PMID:16014753|PMID:10939577|PMID:8884229 chebi_ontology owl:Class CHEBI:177901 biolink:NamedThing brassiteraene B A sesterterpene that is produced by the fungal chimeric terpene synthase, PTTS125. chebi589dcat7 (3R,3aS,6E,10E,14E,16aR)-6,10,14,16a-tetramethyl-3-(prop-1-en-2-yl)-1,2,3,3a,4,5,8,9,12,13,16,16a-dodecahydrocyclopenta[15]annulene 0 C25H40 InChI=1S/C25H40/c1-19(2)23-16-18-25(6)17-15-22(5)12-8-10-20(3)9-7-11-21(4)13-14-24(23)25/h10-11,15,23-24H,1,7-9,12-14,16-18H2,2-6H3/b20-10+,21-11+,22-15+/t23-,24-,25-/m0/s1 OOAGNDVPNQTUHH-HIZNCHJXSA-N 340.595 340.31300 [H][C@@]12CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C[C@@]1(C)CC[C@H]2C(C)=C PMID:34257153 chebi_ontology owl:Class CHEBI:35714 biolink:NamedThing polycyclic olefin A polycyclic hydrocarbon having any number of double bonds. chebi589dcat7 polycyclic olefins chebi_ontology owl:Class CHEBI:32897 biolink:NamedThing 10-deacetyl-2-debenzoylbaccatin III chebi589dcat7 10-Deacetyl-2-debenzoylbaccatin III|5beta,20-epoxy-1,2alpha,7beta,10beta,13alpha-pentahydroxy-9-oxotax-11-en-4alpha-yl acetate|10-deacetyl-2-debenzoylbaccatin III 0 C22H32O9 InChI=1S/C22H32O9/c1-9-11(24)7-22(29)18(28)16-20(5,17(27)15(26)14(9)19(22,3)4)12(25)6-13-21(16,8-30-13)31-10(2)23/h11-13,15-16,18,24-26,28-29H,6-8H2,1-5H3/t11-,12-,13+,15+,16-,18-,20+,21-,22+/m0/s1 LHXBWTCSJBQSGI-QOBCYHTASA-N 440.48408 440.20463 [H][C@]12[C@H](O)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C CHEBI:29460|CHEBI:11299 KEGG:C11899 chebi_ontology owl:Class CHEBI:2468 biolink:NamedThing secondary alpha-hydroxy ketone An alpha-hydroxy ketone in which the carbonyl group and the hydroxy group are linked by a carbon bearing one hydrogen and one organyl group. Secondary alpha-hydroxy ketones are also known as acyloins, and are formally derived from reductive coupling of two carboxylic acid groups. chebi589dcat7 secondary alpha-hydroxy-ketone|secondary alpha-hydroxyketone|acyloin|secondary alpha-hydroxy ketones|secondary alpha-hydroxyketones|acyloins|secondary alpha-hydroxy-ketones 0 C2H2O2R2 58.036 58.00548 C(C(=O)*)(O)([H])* Wikipedia:Acyloin chebi_ontology owl:Class CHEBI:41423 biolink:NamedThing celecoxib A member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 4-sulfamoylphenyl, trifluoromethyl and p-tolyl groups, respectively. A cyclooxygenase-2 inhibitor, it is used in the treatment of arthritis. chebi589dcat7 p-(5-p-Tolyl-3-(trifluoromethyl)pyrazol-1-yl)benzenesulfonamide|celecoxibum|Celebrex|celecoxib|4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide|Celecoxib 0 C17H14F3N3O2S InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25) RZEKVGVHFLEQIL-UHFFFAOYSA-N 381.37200 381.07588 Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F CHEBI:41418|CHEBI:3520 PMID:17983259|LINCS:LSM-2032|Reaxys:8280770|PMID:28166217|PDBeChem:CEL|PMID:21955617|PMID:22419293|PMID:22141388|Wikipedia:Celecoxib|Drug_Central:568|KEGG:C07589|PMID:19203891|KEGG:D00567|PMID:19137124|PMID:23506230|CAS:169590-42-5|PMID:22971036|HMDB:HMDB0005014|CAS:184007-95-2|PMID:23296687|DrugBank:DB00482|PMID:18405470 chebi_ontology owl:Class CHEBI:70856 biolink:NamedThing 2-halobenzoate A benzoate in which an unspecified halogen atom is bonded to the carbon atom adjacent to the carboxylate group. chebi589dcat7 a 2-halobenzoate|2-halobenzoate anion|2-halobenzoates -1 C7H4O2X 120.106 120.02113 [O-]C(=O)c1ccccc1* PMID:7530709 chebi_ontology owl:Class CHEBI:22718 biolink:NamedThing benzoates A monocarboxylic acid anion obtained by deprotonation of the carboxy group of any benzoic acid. chebi589dcat7 benzoate anion chebi_ontology owl:Class CHEBI:37178 biolink:NamedThing 2H-arsole That one of the three tautomers of arsole that has the double bonds at positions 1 and 3. chebi589dcat7 2H-arsole 0 C4H5As InChI=1S/C4H5As/c1-2-4-5-3-1/h1-3H,4H2 FSEACDQJKJPNJR-UHFFFAOYSA-N 128.00410 127.96072 C1C=CC=[As]1 chebi_ontology owl:Class CHEBI:37177 biolink:NamedThing arsole Any tautomer of the cyclic organoarsenic chemical compound with formula C4H5As, whose structure is isoelectronic to that of pyrrole except that an As atom is substituted for N. chebi589dcat7 arsole 0 C4H5As 128.004 127.96072 CAS:287-77-4 chebi_ontology owl:Class CHEBI:66210 biolink:NamedThing terpendole K An organic heteroheptacyclic compound isolated from Albophoma yamanashiensis and has been shown to exhibit inhibitory activity against acyl-CoA:cholesterol acyltransferase. chebi589dcat7 (3S,4aR,4bR,5aS,5bS,7aS,13bS,13cR,16aS)-1,1,13b,13c-tetramethyl-3-(2-methylprop-1-en-1-yl)-1,4a,4b,6,7,7a,8,13,13b,13c,14,16a-dodecahydro-5bH-[1,3]dioxino[5'',4'':2',3']oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indol-5b-ol 0 C32H39NO5 InChI=1S/C32H39NO5/c1-17(2)15-23-36-24-26(28(3,4)37-23)35-22-12-13-29(5)30(6)18(11-14-31(29,34)32(22)27(24)38-32)16-20-19-9-7-8-10-21(19)33-25(20)30/h7-10,12,15,18,23-24,26-27,33-34H,11,13-14,16H2,1-6H3/t18-,23-,24+,26-,27+,29+,30+,31-,32-/m0/s1 LUGOSEHTWGECJM-KYKWBTGESA-N 517.65580 517.28282 [H][C@@]12CC[C@]3(O)[C@](C)(CC=C4O[C@@]5([H])[C@@]([H])(O[C@@H](OC5(C)C)C=C(C)C)[C@@]5([H])O[C@@]345)[C@@]1(C)c1[nH]c3ccccc3c1C2 PMID:7592023|Reaxys:7400022 chebi_ontology owl:Class CHEBI:33667 biolink:NamedThing benzyne 1,2-didehydrobenzene and its derivatives formed by substitution. chebi589dcat7 benzynes chebi_ontology owl:Class CHEBI:33665 biolink:NamedThing aryne An aryne is a hydrocarbon derived from an arene by abstraction of two hydrogen atoms from adjacent carbon atoms. Arynes are commonly represented with a formal triple bond. chebi589dcat7 aryne|1,2-didehydroarene|arynes chebi_ontology owl:Class CHEBI:140137 biolink:NamedThing parvisoflavanone chebi589dcat7 0 C17H16O7 InChI=1S/C17H16O7/c1-22-16-9(3-4-11(19)17(16)23-2)10-7-24-13-6-8(18)5-12(20)14(13)15(10)21/h3-6,10,18-20H,7H2,1-2H3 KPBUWUOWFRHOIU-UHFFFAOYSA-N 332.305 332.08960 C=1(C=C(C2=C(C1)OCC(C2=O)C=3C(=C(C(=CC3)O)OC)OC)O)O LIPID_MAPS_instance:LMPK12050504 chebi_ontology owl:Class CHEBI:161131 biolink:NamedThing Met-Trp-Cys chebi589dcat7 (2R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulanylpropanoic acid 0 C19H26N4O4S2 InChI=1S/C19H26N4O4S2/c1-29-7-6-13(20)17(24)22-15(18(25)23-16(10-28)19(26)27)8-11-9-21-14-5-3-2-4-12(11)14/h2-5,9,13,15-16,21,28H,6-8,10,20H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t13-,15-,16-/m0/s1 SGWDZVVIRDOXSG-BPUTZDHNSA-N 438.560 438.13955 S(CC[C@H](N)C(=O)N[C@@H](CC=1C=2C(NC1)=CC=CC2)C(=O)N[C@@H](CS)C(O)=O)C chebi_ontology owl:Class CHEBI:102347 biolink:NamedThing N-[(4R,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide chebi589dcat7 0 C26H32FN3O5 InChI=1S/C26H32FN3O5/c1-16-13-30(18(3)31)17(2)15-35-23-11-10-19(28-25(32)20-8-6-7-9-22(20)27)12-21(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,32)/t16-,17-,24-/m1/s1 MJQDMCPXEXXQJL-HOZJOUCCSA-N 485.549 485.23260 C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C(=O)C LINCS:LSM-13699 chebi_ontology owl:Class CHEBI:90110 biolink:NamedThing Methyl violet 2B free base An imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-(dimethylamino)phenyl groups. The hydrochloride salt is the histological dye 'Methyl violet 2B'. chebi589dcat7 4,4'-[(4-iminocyclohexa-2,5-dien-1-ylidene)methylene]bis(N,N-dimethylaniline)|N,N,N',N'-Tetramethylpararosaniline 0 C23H25N3 InChI=1S/C23H25N3/c1-25(2)21-13-7-18(8-14-21)23(17-5-11-20(24)12-6-17)19-9-15-22(16-10-19)26(3)4/h5-16,24H,1-4H3 XYSSGYHHAUSTHC-UHFFFAOYSA-N 343.466 343.20485 C1(=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C=CC(=N)C=C1 CAS:133502-50-8|Reaxys:20341768 chebi_ontology owl:Class CHEBI:48975 biolink:NamedThing substituted aniline chebi589dcat7 substituted anilines chebi_ontology owl:Class CHEBI:28635 biolink:NamedThing 2-isopropylmalic acid A dicarboxylic acid that is malic acid (2-hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by an isopropyl group. chebi589dcat7 2-hydroxy-2-isopropylsuccinic acid|3-carboxy-3-hydroxy-4-methylpentanoic acid|alpha-isopropylmalate|2-hydroxy-2-(propan-2-yl)butanedioic acid|3-carboxy-3-hydroxyisocaproic acid|2-hydroxy-2-(1-methylethyl)butanedioic acid|alpha-isopropylmalic acid 0 C7H12O5 InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) BITYXLXUCSKTJS-UHFFFAOYSA-N 176.167 176.06847 C(C(=O)O)C(C(=O)O)(O)C(C)C CHEBI:19667|CHEBI:11580|CHEBI:11763 PMID:22770225|PMID:17439666|Reaxys:1707897|CAS:3237-44-3 chebi_ontology owl:Class CHEBI:52618 biolink:NamedThing 2-hydroxy carboxylic acid chebi589dcat7 a 2-hydroxy carboxylic acid|2-Hydroxy carboxylate 0 C2H3O3R 75.04340 75.00822 OC([*])C(O)=O CHEBI:13592|CHEBI:1111 KEGG:C02929 chebi_ontology owl:Class CHEBI:79176 biolink:NamedThing aclacinomycin S An anthracycline antibiotic that is produced by Streptomyces galilaeus and also exhibits antineoplastic activity. chebi589dcat7 L-2-Deoxyfucosyl-L-rhodosaminyl-aklavinone|MA 144 S1|methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate|Antibiotic MA 144S1|MA144 S1 0 C36H45NO13 InChI=1S/C36H45NO13/c1-7-36(45)14-23(49-24-12-20(37(4)5)34(16(3)48-24)50-25-13-22(39)30(40)15(2)47-25)27-18(29(36)35(44)46-6)11-19-28(33(27)43)32(42)26-17(31(19)41)9-8-10-21(26)38/h8-11,15-16,20,22-25,29-30,34,38-40,43,45H,7,12-14H2,1-6H3/t15-,16-,20-,22-,23-,24-,25-,29-,30+,34+,36+/m0/s1 DNZPQXXGAMXDHH-FCNQEGBTSA-N 699.74140 699.28909 CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC Reaxys:8605426|PMID:6941952|PMID:3917377|PMID:6931828|PMID:6956531|PMID:7411850|CAS:64431-69-2|KEGG:C18635|MetaCyc:CPD-15765 chebi_ontology owl:Class CHEBI:132057 biolink:NamedThing sphingomyelin d18:1/18:2 A sphingomyelin d18:1 in which the fatty acyl group contains 18 carbons and 2 double bonds. chebi589dcat7 SM(d18:1/18:2) 0 C41H79N2O6P 727.051 726.56757 [C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)* chebi_ontology owl:Class CHEBI:17636 biolink:NamedThing sphingomyelin d18:1 Any sphingomyelin having sphingosine as the sphingoid component. chebi589dcat7 a sphingomyelin|sphingomyelins|ceramide phosphocholine|N-acyl-4-sphingenyl-1-O-phosphorylcholines|Sphingomyelin 0 C24H48N2O6PR 491.622 491.32500 O=P(OCC[N+](C)(C)C)(OC[C@H](NC(*)=O)[C@@H](/C=C/CCCCCCCCCCCCC)O)[O-] CHEBI:15101|CHEBI:26740|CHEBI:9223 PMID:3196084|LIPID_MAPS_instance:LMSP03010000|KEGG:C00550 chebi_ontology owl:Class CHEBI:33864 biolink:NamedThing gulonates chebi589dcat7 chebi_ontology owl:Class CHEBI:33760 biolink:NamedThing hexonate chebi589dcat7 hexonate|hexonates|aldohexonates chebi_ontology owl:Class CHEBI:66574 biolink:NamedThing leucospiroside A A spirostanyl glycoside that is agigenin attached to a pentasaccharide unit via a glycosidic linkage. Isolated from the flowers of Allium leucanthum, it exhibits antineoplastic activity. chebi589dcat7 (25R)-5alpha-spirostane-2alpha,3beta,6beta-triol 3-O-glucopyranosyl-(1->3)-beta-glucopyranosyl-(1->2)-[beta-glucopyranosyl-(1->3)]-beta-glucopyranosyl-(1->4)-beta-galactopyranoside|(2alpha,3beta,5alpha,6beta,25R)-2,6-dihydroxyspirostan-3-yl beta-D-glucopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->2)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside 0 C57H94O30 InChI=1S/C57H94O30/c1-19-5-8-57(76-18-19)20(2)34-28(87-57)10-23-21-9-25(63)24-11-27(26(64)12-56(24,4)22(21)6-7-55(23,34)3)77-50-44(74)41(71)46(33(17-62)82-50)83-54-49(48(38(68)32(16-61)81-54)85-52-43(73)40(70)36(66)30(14-59)79-52)86-53-45(75)47(37(67)31(15-60)80-53)84-51-42(72)39(69)35(65)29(13-58)78-51/h19-54,58-75H,5-18H2,1-4H3/t19-,20+,21-,22+,23+,24-,25-,26-,27-,28+,29-,30-,31-,32-,33-,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44-,45-,46+,47+,48+,49-,50-,51+,52+,53+,54+,55+,56-,57-/m1/s1 PYMZXFZCGMNRKJ-MUNRAQMESA-N 1259.33830 1258.58299 [H][C@@]1(O[C@@H]2C[C@]3([H])[C@H](O)C[C@]4([H])[C@]([H])(CC[C@@]5(C)[C@@]4([H])C[C@]4([H])O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@]54[H])[C@@]3(C)C[C@H]2O)O[C@H](CO)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O Reaxys:18866621|PMID:19037184 chebi_ontology owl:Class CHEBI:38091 biolink:NamedThing spirostanyl glycoside Any steroid saponin that consists of a spirostan and its substituted derivatives as the aglycone moiety. chebi589dcat7 spirostanyl glycosides|spirostanyl glycoside chebi_ontology owl:Class CHEBI:78574 biolink:NamedThing pyrimidinecarboxylic acid Any pyrimidine that bears one or more carboxylic acid substituents. chebi589dcat7 pyrimidinecarboxylic acids chebi_ontology owl:Class CHEBI:130810 biolink:NamedThing N-[[(2R,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-2-azetidinyl]methyl]-N-methylmethanesulfonamide chebi589dcat7 0 C19H25N3O3S InChI=1S/C19H25N3O3S/c1-21(26(2,24)25)13-17-19(15-8-4-3-5-9-15)18(14-23)22(17)12-16-10-6-7-11-20-16/h3-11,17-19,23H,12-14H2,1-2H3/t17-,18+,19-/m0/s1 RQHYYUNNBVLCKA-OTWHNJEPSA-N 375.487 375.16166 CN(C[C@H]1[C@@H]([C@H](N1CC2=CC=CC=N2)CO)C3=CC=CC=C3)S(=O)(=O)C LINCS:LSM-42359 chebi_ontology owl:Class CHEBI:123360 biolink:NamedThing 8-(2,5-dimethylphenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione chebi589dcat7 0 C18H20N4O3 InChI=1S/C18H20N4O3/c1-6-9-22-14-15(20(4)18(24)21(5)16(14)23)19-17(22)25-13-10-11(2)7-8-12(13)3/h6-8,10H,1,9H2,2-5H3 JJVPINNJXFOOJE-UHFFFAOYSA-N 340.377 340.15354 CC1=CC(=C(C=C1)C)OC2=NC3=C(N2CC=C)C(=O)N(C(=O)N3C)C LINCS:LSM-34802 chebi_ontology owl:Class CHEBI:25810 biolink:NamedThing oxopurine chebi589dcat7 oxopurines chebi_ontology owl:Class CHEBI:167560 biolink:NamedThing alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-{alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)]-alpha-D-Manp-(1->3)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc A branched amino oligosaccharide that is an octadecasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->6)], and an an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->3)]. chebi589dcat7 2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-{5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-alpha-D-mannopyranosyl-(1->3)}-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose|Neu5Aca2-6Galb1-4GlcNAcb1-6(Neu5Aca2-6Galb1-4GlcNAcb1-2)Mana1-6(GlcNAcb1-4)[Neu5Aca2-6Galb1-4GlcNAcb1-2(Neu5Aca2-6Galb1-4GlcNAcb1-4)Mana1-3]Manb1-4GlcNAcb1-4GlcNAcb|N-acetyl-beta-D-glucosaminyl-(1->4)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl-(1->6)]-{N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannopyranosyl-(1->3)}-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine|alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)]-alpha-D-Man-(1->6)-[beta-D-GlcNAc-(1->4)]-{alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->4)]-alpha-D-Man-(1->3)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc 0 C142H231N11O103 InChI=1S/C142H231N11O103/c1-34(166)143-67-45(177)12-139(135(214)215,253-114(67)78(185)49(181)16-154)224-30-62-83(190)95(202)100(207)128(236-62)244-107-55(22-160)230-122(73(90(107)197)149-40(7)172)222-28-61-87(194)99(206)119(251-126-76(152-43(10)175)93(200)109(57(24-162)233-126)246-130-102(209)97(204)85(192)64(238-130)32-226-141(137(218)219)14-47(179)69(145-36(3)168)116(255-141)80(187)51(183)18-156)133(240-61)223-29-66-113(249-123-72(148-39(6)171)88(195)82(189)53(20-158)229-123)118(105(212)132(241-66)248-111-59(26-164)231-124(74(92(111)199)150-41(8)173)242-106-54(21-159)228-121(213)71(89(106)196)147-38(5)170)250-134-120(252-127-77(153-44(11)176)94(201)110(58(25-163)234-127)247-131-103(210)98(205)86(193)65(239-131)33-227-142(138(220)221)15-48(180)70(146-37(4)169)117(256-142)81(188)52(184)19-157)104(211)112(60(27-165)235-134)243-125-75(151-42(9)174)91(198)108(56(23-161)232-125)245-129-101(208)96(203)84(191)63(237-129)31-225-140(136(216)217)13-46(178)68(144-35(2)167)115(254-140)79(186)50(182)17-155/h45-134,154-165,177-213H,12-33H2,1-11H3,(H,143,166)(H,144,167)(H,145,168)(H,146,169)(H,147,170)(H,148,171)(H,149,172)(H,150,173)(H,151,174)(H,152,175)(H,153,176)(H,214,215)(H,216,217)(H,218,219)(H,220,221)/t45-,46-,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83-,84-,85-,86-,87+,88+,89+,90+,91+,92+,93+,94+,95-,96-,97-,98-,99-,100+,101+,102+,103+,104-,105-,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119-,120-,121+,122+,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134+,139+,140+,141+,142+/m0/s1 FZVZEEIOPMXHHA-RYUOKZDQSA-N 3740.384 3738.31760 [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]6[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]6CO)O[C@@H]5CO)[C@@H](O)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO[C@@]8(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O8)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO[C@@]7(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O7)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO PMID:31537530 chebi_ontology owl:Class CHEBI:22485 biolink:NamedThing glucosamine oligosaccharide chebi589dcat7 glucosamine oligosaccharides chebi_ontology owl:Class CHEBI:23495 biolink:NamedThing cyclopentanols An alcohol in which one or more hydroxy groups are attached to a cyclopentane skeleton. chebi589dcat7 chebi_ontology owl:Class CHEBI:30879 biolink:NamedThing alcohol A compound in which a hydroxy group, -OH, is attached to a saturated carbon atom. chebi589dcat7 an alcohol|Alcohol|alcohols 0 HOR 17.007 17.00274 O[*] CHEBI:13804|CHEBI:2553|CHEBI:22288 KEGG:C00069 chebi_ontology owl:Class CHEBI:123350 biolink:NamedThing 4-[[oxo(thiophen-2-yl)methyl]amino]benzoic acid chebi589dcat7 0 C12H9NO3S InChI=1S/C12H9NO3S/c14-11(10-2-1-7-17-10)13-9-5-3-8(4-6-9)12(15)16/h1-7H,(H,13,14)(H,15,16) MFWXTLPJAFKOSC-UHFFFAOYSA-N 247.271 247.03031 C1=CSC(=C1)C(=O)NC2=CC=C(C=C2)C(=O)O LINCS:LSM-34793 chebi_ontology owl:Class CHEBI:148210 biolink:NamedThing (3S,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol chebi589dcat7 alpha-D-manno-hexopyranosyl-(1->6)-alpha-D-manno-hexopyranosyl-(1->6)-alpha-D-manno-hexopyranosyl-(1->6)-alpha-D-manno-hexopyranosyl-(1->6)-alpha-D-manno-hexopyranosyl-(1->6)-D-manno-hexopyranose|WURCS=2.0/2,6,5/[a1122h-1x_1-5][a1122h-1a_1-5]/1-2-2-2-2-2/a6-b1_b6-c1_c6-d1_d6-e1_e6-f1|Man(a1-6)Man(a1-6)Man(a1-6)Man(a1-6)Man(a1-6)Man 0 C36H62O31 InChI=1S/C36H62O31/c37-1-7-13(38)20(45)26(51)32(63-7)58-3-9-15(40)22(47)28(53)34(65-9)60-5-11-17(42)24(49)30(55)36(67-11)61-6-12-18(43)23(48)29(54)35(66-12)59-4-10-16(41)21(46)27(52)33(64-10)57-2-8-14(39)19(44)25(50)31(56)62-8/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31?,32+,33+,34+,35+,36+/m1/s1 AXXZJMXWWIQXLN-VWDIUYINSA-N 990.861 990.32751 O1[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@H]1OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4OC(O)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)CO[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O)CO[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO GlyGen:G19677OB|GlyTouCan:G19677OB chebi_ontology owl:Class CHEBI:80386 biolink:NamedThing 3-Oxostearoyl-[acp] chebi589dcat7 3-Oxooctadecanoyl-[acp]|beta-Ketostearoyl-[acp]|3-Ketostearoyl-[acp] 0 C18H33O2S 313.51800 313.22013 CCCCCCCCCCCCCCCC(=O)CC(=O)S[*] KEGG:C16219 chebi_ontology owl:Class CHEBI:107970 biolink:NamedThing 2-[[anilino(oxo)methyl]amino]-4,5-dimethoxybenzoic acid chebi589dcat7 0 C16H16N2O5 InChI=1S/C16H16N2O5/c1-22-13-8-11(15(19)20)12(9-14(13)23-2)18-16(21)17-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,19,20)(H2,17,18,21) RXKADNGKBUOGSH-UHFFFAOYSA-N 316.309 316.10592 COC1=C(C=C(C(=C1)C(=O)O)NC(=O)NC2=CC=CC=C2)OC LINCS:LSM-19347 chebi_ontology owl:Class CHEBI:90210 biolink:NamedThing lissamine fast yellow (acid form) An arenesulfonic acid that is 2,5-dichloro-4-(pyrazol-1-yl)benzene-1-sulfonic acid in which the pyrazole ring is substituted by methyl, (4-sulfophenyl)diazenyl and hydroxy groups at positions 3, 4, and 5 respctively. The disodium salt is the biological stain 'lissamine fast yellow'. chebi589dcat7 2,5-dichloro-4-{5-hydroxy-3-methyl-4-[(4-sulfophenyl)diazenyl]pyrazol-1-yl}benzene-1-sulfonic acid|lissamine fast yellow free acid 0 C16H12Cl2N4O7S2 InChI=1S/C16H12Cl2N4O7S2/c1-8-15(20-19-9-2-4-10(5-3-9)30(24,25)26)16(23)22(21-8)13-6-12(18)14(7-11(13)17)31(27,28)29/h2-7,23H,1H3,(H,24,25,26)(H,27,28,29) SWTAMHBAAIVEKW-UHFFFAOYSA-N 507.328 505.95245 C1=C(C(=CC(=C1N2N=C(C(=C2O)N=NC=3C=CC(=CC3)S(O)(=O)=O)C)Cl)S(O)(=O)=O)Cl chebi_ontology owl:Class CHEBI:33555 biolink:NamedThing arenesulfonic acid Organic derivatives of sulfonic acid in which the sulfo group is linked directly to carbon of an aryl group. chebi589dcat7 arenesulfonic acids|arylsulfonic acids|arylsulfonic acid chebi_ontology owl:Class CHEBI:129427 biolink:NamedThing [(8S,9S,10S)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol chebi589dcat7 0 C25H30N2O2 InChI=1S/C25H30N2O2/c1-26-15-3-4-16-27-23(17-26)25(24(27)18-28)21-11-7-19(8-12-21)5-6-20-9-13-22(29-2)14-10-20/h7-14,23-25,28H,3-4,15-18H2,1-2H3/t23-,24-,25+/m1/s1 WJPROCFBRYRJTF-SDHSZQHLSA-N 390.519 390.23073 CN1CCCCN2[C@H](C1)[C@@H]([C@H]2CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC LINCS:LSM-40978 chebi_ontology owl:Class CHEBI:63185 biolink:NamedThing N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-L-alaninamide An amino acid amide that is a carboxamide obtained by formal condensation between N-butyl-L-alaninamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid. chebi589dcat7 N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-L-alaninamide 0 C13H21N5O3S InChI=1S/C13H21N5O3S/c1-4-5-6-15-11(19)8(2)16-12(20)10(18-21-3)9-7-22-13(14)17-9/h7-8H,4-6H2,1-3H3,(H2,14,17)(H,15,19)(H,16,20)/b18-10-/t8-/m0/s1 GRCGNSKUNCUPQI-XFOUOXGESA-N 327.40300 327.13651 CCCCNC(=O)[C@H](C)NC(=O)C(=N/OC)\c1csc(N)n1 PMID:21425867 chebi_ontology owl:Class CHEBI:83943 biolink:NamedThing L-alanine derivative A proteinogenic amino acid derivative resulting from reaction of L-alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of L-alanine by a heteroatom. chebi589dcat7 L-alanine derivatives chebi_ontology owl:Class CHEBI:139217 biolink:NamedThing 4-hydroxytryptamine A member of the class of tryptamines that is tryptamine in which the the indole ring has been substituted by a hydroxy group at position 4. chebi589dcat7 3-(2-aminoethyl)-indol-4-ol|3-(2-aminoethyl)-1H-indol-4-ol 0 C10H12N2O InChI=1S/C10H12N2O/c11-5-4-7-6-12-8-2-1-3-9(13)10(7)8/h1-3,6,12-13H,4-5,11H2 FKIRTWDHOWAQGX-UHFFFAOYSA-N 176.215 176.09496 C=1C=2NC=C(C2C(=CC1)O)CCN Reaxys:151446|CAS:570-14-9|PMID:1850475|PMID:600026|PMID:13697285|MetaCyc:CPD-20575|PMID:2812041 chebi_ontology owl:Class CHEBI:27162 biolink:NamedThing tryptamines Tryptamine and its substitution derivatives. chebi589dcat7 chebi_ontology owl:Class CHEBI:71995 biolink:NamedThing alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc A branched amino nonasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked respectively (2->6), (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue of which is also linked (1->6) an N-acetyl-beta-D-glucosaminyl-(1->2)-beta-D-alpha-D-mannosyl branch. chebi589dcat7 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose|WURCS=2.0/5,9,8/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-1-2-3-1-4-5-3-1/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e4-f1_f6-g2_h2-i1|alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc|N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine|Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-2Manalpha1-3(GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAc|GlcNAcb1-2Mana1-6(Neu5Aca2-6Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb 0 C67H111N5O49 InChI=1S/C67H111N5O49/c1-16(80)68-31-21(85)6-67(66(103)104,121-54(31)36(87)22(86)7-73)106-15-30-40(91)46(97)49(100)62(114-30)116-52-27(12-78)112-61(35(45(52)96)72-20(5)84)120-57-48(99)39(90)25(10-76)110-65(57)118-55-41(92)29(14-105-64-56(47(98)38(89)24(9-75)109-64)119-59-33(70-18(3)82)42(93)37(88)23(8-74)108-59)113-63(50(55)101)117-53-28(13-79)111-60(34(44(53)95)71-19(4)83)115-51-26(11-77)107-58(102)32(43(51)94)69-17(2)81/h21-65,73-79,85-102H,6-15H2,1-5H3,(H,68,80)(H,69,81)(H,70,82)(H,71,83)(H,72,84)(H,103,104)/t21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41+,42+,43+,44+,45+,46-,47-,48-,49+,50-,51+,52+,53+,54+,55-,56-,57-,58+,59-,60-,61-,62-,63-,64-,65+,67+/m0/s1 IDNBCPDOXIQLSO-ZESRDZFBSA-N 1770.60230 1769.63476 [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO GlyTouCan:G04791QM|GlyGen:G04791QM|PMID:25568069|PMID:19443021|PMID:31537530 chebi_ontology owl:Class CHEBI:33805 biolink:NamedThing 2-amino-2-deoxy-D-gluconate A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 2-amino-2-deoxy-D-gluconic acid. chebi589dcat7 (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoate|2-amino-2-deoxy-D-gluconate -1 C6H12NO6 InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/p-1/t2-,3-,4-,5-/m1/s1 UFYKDFXCZBTLOO-TXICZTDVSA-M 194.16260 194.06701 N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O CHEBI:11503|CHEBI:12960|CHEBI:19444|CHEBI:20992 chebi_ontology owl:Class CHEBI:118415 biolink:NamedThing N-[(2R,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-2-pyridin-4-ylacetamide chebi589dcat7 0 C15H23N3O3 InChI=1S/C15H23N3O3/c16-6-3-12-1-2-13(14(10-19)21-12)18-15(20)9-11-4-7-17-8-5-11/h4-5,7-8,12-14,19H,1-3,6,9-10,16H2,(H,18,20)/t12-,13+,14-/m0/s1 GLKCOTROISWSTI-MJBXVCDLSA-N 293.362 293.17394 C1C[C@H]([C@@H](O[C@@H]1CCN)CO)NC(=O)CC2=CC=NC=C2 LINCS:LSM-29864 chebi_ontology owl:Class CHEBI:138966 biolink:NamedThing 9beta-pimara-7,15-diene-3beta-ol A pimarane diterpenoid in which the hydrogen at position 3beta has been replaced by a hydroxy group. chebi589dcat7 9beta-pimara-7,15-diene-3beta-ol|(3beta,9beta)-pimara-7,15-dien-3-ol 0 C20H32O InChI=1S/C20H32O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6-7,15-17,21H,1,8-13H2,2-5H3/t15-,16+,17+,19-,20-/m1/s1 BLRQCWSOICYRPH-HDHSKVTNSA-N 288.468 288.24532 [C@H]1(C(C)(C)[C@]2([H])CC=C3C[C@](CC[C@@]3([H])[C@]2(CC1)C)(C)C=C)O MetaCyc:CPD-20321|PMID:25758958 chebi_ontology owl:Class CHEBI:61067 biolink:NamedThing N-benzyloxycarbonylaminoethyl-4-azido-3-O-benzoyl-2-O-methyl-4,6-dideoxy-alpha-D-glucopyranoside A multi-functionalised hexoside consisiting of 2-(N-benzyloxycarbonylamino)ethyl-4,6-dideoxy-alpha-D-glucoside having methyl, benzoyl and azido groups at positions 2, 3 and 4 respectively. chebi589dcat7 2-{[(benzyloxy)carbonyl]amino}ethyl (4xi)-3-O-benzyl-4,6-dideoxy-2-O-methyl-4-triaza-1,2-dien-2-ium-1-yl-alpha-D-xylo-hexopyranoside|benzyl {2-[(4-azido-3-O-benzoyl-4,6-dideoxy-2-O-methyl-alpha-D-glucopyranosyl)oxy]ethyl}carbamate 0 C24H28N4O7 InChI=1S/C24H28N4O7/c1-16-19(27-28-25)20(35-22(29)18-11-7-4-8-12-18)21(31-2)23(34-16)32-14-13-26-24(30)33-15-17-9-5-3-6-10-17/h3-12,16,19-21,23H,13-15H2,1-2H3,(H,26,30)/t16-,19-,20+,21-,23+/m1/s1 SDCWYEULSLFJBK-CKSGFJDPSA-N 484.50170 484.19580 CO[C@H]1[C@@H](OCCNC(=O)OCc2ccccc2)O[C@H](C)[C@@H](N=[N+]=[N-])[C@@H]1OC(=O)c1ccccc1 PMID:18155682 chebi_ontology owl:Class CHEBI:22680 biolink:NamedThing azide Any nitrogen molecular entity containing the group -N3. chebi589dcat7 azides chebi_ontology owl:Class CHEBI:140122 biolink:NamedThing 5-hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-O-neohesperidoside chebi589dcat7 0 C31H38O15 InChI=1S/C31H38O15/c1-12-17(40-4)9-19(21-23(34)15(11-42-28(12)21)14-6-7-16(39-3)18(8-14)41-5)44-31-29(26(37)24(35)20(10-32)45-31)46-30-27(38)25(36)22(33)13(2)43-30/h6-9,11,13,20,22,24-27,29-33,35-38H,10H2,1-5H3/t13?,20?,22-,24+,25?,26?,27-,29-,30-,31+/m0/s1 HBIBVIWVUMZFQY-LJNUEMFWSA-N 650.626 650.22107 C1(=C(C2=C(C(C(=CO2)C3=CC=C(C(=C3)OC)OC)=O)C(=C1)O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O[C@H]5[C@H](C([C@H](C(O5)C)O)O)O)C)OC LIPID_MAPS_instance:LMPK12050358 chebi_ontology owl:Class CHEBI:50753 biolink:NamedThing isoflavonoid Any 1-benzopyran with an aryl substituent at position 3. The term was originally restricted to natural products, but is now also used to describe semi-synthetic and fully synthetic compounds. chebi589dcat7 isoflavonoids|3-aryl-1-benzopyran|3-aryl-1-benzopyrans Wikipedia:Isoflavonoid|MetaCyc:Isoflavonoids chebi_ontology owl:Class CHEBI:48601 biolink:NamedThing carnitinamide chloride chebi589dcat7 (3-Carboxy-2-hydroxypropyl)trimethylammonium chloride|4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium chloride|1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, chloride|Bicarnesine 0 C7H17ClN2O2|C7H17N2O2.Cl InChI=1S/C7H16N2O2.ClH/c1-9(2,3)5-6(10)4-7(8)11;/h6,10H,4-5H2,1-3H3,(H-,8,11);1H MVOVUKIZAZCBRK-UHFFFAOYSA-N 196.67486 196.09786 [Cl-].C[N+](C)(C)CC(O)CC(N)=O CAS:461-05-2|Patent:EP1852416|Beilstein:4163618 chebi_ontology owl:Class CHEBI:36094 biolink:NamedThing organic chloride salt chebi589dcat7 organic chloride salts chebi_ontology owl:Class CHEBI:144756 biolink:NamedThing N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d20:1(4E))(1-) chebi589dcat7 N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-icosasphingosine(1-)|N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-eicosasphing-4-enine(1-)|alpha-NeuNAc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d20:1(4E))(1-)|a neolactoside IV(3)-alpha-NeuAc-nLc4Cer(d20:1(4E)) -1 C58H99N3O31R 1334.410 1333.62625 [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCCCC)O)NC(=O)*)O)O)O)NC(C)=O)O chebi_ontology owl:Class CHEBI:90390 biolink:NamedThing alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(1-) An anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy group of IV3NeuAc-nLc4Cer; major species at pH 7.3. chebi589dcat7 alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(1-)|IV3NeuAc-nLc4Cer(1-)|a neolactoside IV(3)-alpha-NeuAc-nLc4Cer -1 C41H66N3O31R2 1096.966 1096.36803 O[C@@H]1[C@H](O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O)CO)O)NC(C)=O)[C@H]([C@H](O[C@@H]5[C@H](O[C@@H](OC[C@@H]([C@@H](*)O)NC(=O)*)[C@@H]([C@H]5O)O)CO)O[C@@H]1CO)O PMID:9299472 chebi_ontology owl:Class CHEBI:71019 biolink:NamedThing omacetaxine mepesuccinate A cephalotaxine-derived alkaloid ester obtained from Cephalotaxus harringtonia; used for the treatment of chronic or accelerated phase chronic myeloid leukaemia. chebi589dcat7 (-)-homoharringtonine|Homoharringtonine|Synribo|mepesuccinate d'omacetaxine|omacetaxini mepesuccinas|mepesuccinato de omacetaxina|CGX-635|(2'R,3S,4S,5R)-(-)-homoharringtonine|omacetaxine mepesuccinate 0 C29H39NO9 InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1 HYFHYPWGAURHIV-JFIAXGOJSA-N 545.62130 545.26248 [H][C@@]12[C@H](OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@@]11CCCN1CCc1cc3OCOc3cc21 PMID:21415308|PMID:22075327|LINCS:LSM-3716|PMID:22040954|PMID:21845438|PMID:20971952|PMID:22054289|Beilstein:5687925|Patent:US2010240887|Reaxys:5687925|KEGG:D08956|PMID:23109844|PMID:22714632|PMID:22391162|Wikipedia:Omacetaxine_mepesuccinate|PMID:21468038|CAS:26833-87-4|PMID:21418889|PMID:21509439|PMID:22580751|PMID:22967374|PMID:21152934|Patent:WO2007089878|PDBeChem:HMT|PMID:23086639|PMID:23456623|PMID:22917222|Drug_Central:4677|PMID:21294709|PMID:22898909|PMID:23053254|PMID:22896000|PMID:21916787|PMID:23059828|PMID:21258877|PMID:22289991 chebi_ontology owl:Class CHEBI:47745 biolink:NamedThing ethyl (2R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-6-oxo-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine-2-carboxylate chebi589dcat7 chebi_ontology owl:Class CHEBI:46918 biolink:NamedThing N-sulfonylpiperazine chebi589dcat7 N-sulfonylpiperazines chebi_ontology owl:Class CHEBI:135582 biolink:NamedThing hexcarbacholine chebi589dcat7 carbolonium bromide|hexacarbacholine bromide|imbretil|hexcarbacholine bromide|calbogen +2 C18H40N4O4 InChI=1S/C18H38N4O4/c1-21(2,3)13-15-25-17(23)19-11-9-7-8-10-12-20-18(24)26-16-14-22(4,5)6/h7-16H2,1-6H3/p+2 MBWXZXUOKTXXBU-UHFFFAOYSA-P 376.535 376.30386 C([N+](C)(C)C)COC(NCCCCCCNC(OCC[N+](C)(C)C)=O)=O CAS:306-41-2|Drug_Central:3458 chebi_ontology owl:Class CHEBI:23003 biolink:NamedThing carbamate ester Any ester of carbamic acid or its N-substituted derivatives. chebi589dcat7 carbamates|carbamate esters Wikipedia:Carbamate chebi_ontology owl:Class CHEBI:149485 biolink:NamedThing galacotetraose Any tetrasaccharide composed of 4 galactose moieties. chebi589dcat7 glucotetrose chebi_ontology owl:Class CHEBI:50126 biolink:NamedThing tetrasaccharide An oligosaccharide comprising four monomeric monosaccharide units. chebi589dcat7 tetrasaccharides|Tetrasaccharide CHEBI:9503|CHEBI:26934 KEGG:C06768 chebi_ontology owl:Class CHEBI:145660 biolink:NamedThing (R)-2-hydroxy-3-methylbutyrate A hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-2-hydroxy-3-methylbutyric acid. The major species at pH 7.3. chebi589dcat7 (R)-2-hydroxy-3-methylbutyrate|D-Hiv|(2R)-2-hydroxy-3-methylbutanoate|D-2-hydroxyisovalerate -1 C5H9O3 InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/p-1/t4-/m1/s1 NGEWQZIDQIYUNV-SCSAIBSYSA-M 117.125 117.05572 CC([C@H](C([O-])=O)O)C PMID:19105175 chebi_ontology owl:Class CHEBI:36059 biolink:NamedThing hydroxy monocarboxylic acid anion Any monocarboxylic acid anion carrying at least one hydroxy substituent. chebi589dcat7 hydroxymonocarboxylic acid anions|hydroxy monocarboxylic acid anions|hydroxymonocarboxylic acid anion chebi_ontology owl:Class CHEBI:138063 biolink:NamedThing coelenterazine h dioxetanone A member of the class of oxidized luciferins that is obtained via formal oxidative cleavage of Renilla luciferin. chebi589dcat7 coelenterazine h dioxetanone|4-benzyl-4-{[3-benzyl-5-(4-hydroxyphenyl)pyrazin-2-yl]amino}-1,2-dioxetan-3-one 0 C26H21N3O4 InChI=1S/C26H21N3O4/c30-21-13-11-20(12-14-21)23-17-27-24(22(28-23)15-18-7-3-1-4-8-18)29-26(25(31)32-33-26)16-19-9-5-2-6-10-19/h1-14,17,30H,15-16H2,(H,27,29) SPOLSUBPKBTDTA-UHFFFAOYSA-N 439.464 439.15321 C=1(C=CC(=CC1)O)C=2C=NC(=C(N2)CC=3C=CC=CC3)NC4(CC5=CC=CC=C5)C(OO4)=O MetaCyc:Coelenterazin-dioxetanone chebi_ontology owl:Class CHEBI:153907 biolink:NamedThing N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-Acetamido-5-[(2S,3S,4S,5R,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide chebi589dcat7 Gal(b1-4)GlcNAc(b1-4)[GlcNAc(b1-2)]Man(a1-6)[GlcNAc(b1-2)Man(a1-3)]Man(b1-4)GlcNAc(b1-4)GlcNAc|beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-[2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)]-alpha-D-manno-hexopyranosyl-(1->6)-[2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-alpha-D-manno-hexopyranosyl-(1->3)]-beta-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-D-gluco-hexopyranose|WURCS=2.0/5,9,8/[a2122h-1x_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5]/1-2-3-4-2-4-2-2-5/a4-b1_b4-c1_c3-d1_c6-f1_d2-e1_f2-g1_f4-h1_h4-i1 0 C64H107N5O46 InChI=1S/C64H107N5O46/c1-15(78)65-29-41(90)49(24(10-74)100-56(29)98)109-59-32(68-18(4)81)43(92)51(26(12-76)105-59)112-62-48(97)53(113-64-54(45(94)37(86)23(9-73)104-64)114-57-30(66-16(2)79)39(88)34(83)20(6-70)101-57)38(87)28(108-62)14-99-63-55(115-58-31(67-17(3)80)40(89)35(84)21(7-71)102-58)47(96)52(27(13-77)107-63)110-60-33(69-19(5)82)42(91)50(25(11-75)106-60)111-61-46(95)44(93)36(85)22(8-72)103-61/h20-64,70-77,83-98H,6-14H2,1-5H3,(H,65,78)(H,66,79)(H,67,80)(H,68,81)(H,69,82)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46-,47+,48+,49-,50-,51-,52-,53+,54+,55+,56?,57+,58+,59+,60+,61+,62+,63+,64-/m1/s1 DMQFPNAHBNGGQT-SVESCXBXSA-N 1682.549 1681.61872 O1[C@@H]([C@@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO)CO)[C@H](O)[C@@H]1O[C@H]4[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]5CO)O)CO[C@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@H](O)[C@H](O)[C@H]8O)CO)[C@H](O)[C@H]7NC(=O)C)CO)[C@H](O)[C@@H]6O[C@@H]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9NC(=O)C)CO)CO GlyGen:G78000JX|GlyTouCan:G78000JX chebi_ontology owl:Class CHEBI:72003 biolink:NamedThing 3-hydroxyisoheptadecanoyl-CoA A methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyisoheptadecanoic acid chebi589dcat7 3-hydroxy-15-methylhexadecanoyl-coenzyme A|3-hydroxyisoheptadecanoyl-coenzyme A|3-hydroxy-15-methylpalmitoyl-CoA|3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-15-methylhexadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}|3-hydroxy-15-methylhexadecanoyl-CoA|3-hydroxy-15-methylpalmitoyl-coenzyme A 0 C38H68N7O18P3S InChI=1S/C38H68N7O18P3S/c1-25(2)14-12-10-8-6-5-7-9-11-13-15-26(46)20-29(48)67-19-18-40-28(47)16-17-41-36(51)33(50)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-32(62-64(52,53)54)31(49)37(61-27)45-24-44-30-34(39)42-23-43-35(30)45/h23-27,31-33,37,46,49-50H,5-22H2,1-4H3,(H,40,47)(H,41,51)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/t26?,27-,31-,32-,33+,37-/m1/s1 UXWUSXRGWGOULX-JKWRZQDASA-N 1035.96900 1035.35544 CC(C)CCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12 chebi_ontology owl:Class CHEBI:20060 biolink:NamedThing 3-hydroxy fatty acyl-CoA A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any 3-hydroxy fatty acid. chebi589dcat7 3-hydroxy fatty acyl coenzyme A|beta-hydroxy fatty acyl-CoAs|3-hydroxy fatty acyl CoAs|3-hydroxy fatty acyl CoA|beta-hydroxy fatty acyl-CoA|beta-hydroxy fatty acyl-coenzyme As|beta-hydroxyacyl-CoAs|beta-hydroxy fatty acyl-coenzyme A|beta-hydroxyacyl-CoA|3-hydroxy fatty acyl coenzyme As|3-hydroxyacyl-CoAs|beta-hydroxyacyl-coenzyme As|beta-hydroxyacyl-coenzyme A 0 C24H39N7O18P3SR 838.58900 838.12851 CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)[*] PMID:12106015|PMID:7552767|PMID:21502722|PMID:20923481|PMID:1778900|PMID:20583174|PMID:20670938 chebi_ontology owl:Class CHEBI:65558 biolink:NamedThing callophycoic acid B A dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine with an isolated double bond between positions 6 and 6a and is substituted by a bromo, a carboxy, a 3E-4,8-dimethylnona-3,7-dien-1-yl and a methyl group at positions 9, 2, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). An isomer of callophycoic acid A, it is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. chebi589dcat7 (9S,10S,10aR)-9-bromo-10-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-10-methyl-7,8,9,10,10a,11-hexahydrodibenzo[b,e]oxepine-2-carboxylic acid 0 C27H35BrO3 InChI=1S/C27H35BrO3/c1-18(2)7-5-8-19(3)9-6-14-27(4)23-16-22-15-20(26(29)30)10-12-24(22)31-17-21(23)11-13-25(27)28/h7,9-10,12,15,17,23,25H,5-6,8,11,13-14,16H2,1-4H3,(H,29,30)/b19-9+/t23-,25+,27+/m1/s1 QVXPDENFBGGWAY-FXSXARLRSA-N 487.46900 486.17696 [H][C@@]12Cc3cc(ccc3OC=C1CC[C@H](Br)[C@@]2(C)CC\C=C(/C)CCC=C(C)C)C(O)=O Chemspider:23076454|PMID:17715978|Reaxys:11167772 chebi_ontology owl:Class CHEBI:38926 biolink:NamedThing dibenzooxepine chebi589dcat7 dibenzooxepines chebi_ontology owl:Class CHEBI:169318 biolink:NamedThing PS(14:1(9Z)/0:0) chebi589dcat7 (2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid 0 C20H38NO9P InChI=1S/C20H38NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(23)28-14-17(22)15-29-31(26,27)30-16-18(21)20(24)25/h5-6,17-18,22H,2-4,7-16,21H2,1H3,(H,24,25)(H,26,27)/b6-5-/t17-,18+/m1/s1 NPKANCOBLRPFQN-WIJVFFIESA-N 467.496 467.22842 P(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCC)(OC[C@H](N)C(O)=O)(O)=O LIPID_MAPS_instance:LMGP03050032 chebi_ontology owl:Class CHEBI:52603 biolink:NamedThing 1-acyl-sn-glycero-3-phosphoserine An sn-glycerophosphoserine compound having an acyl substituent at the 1-hydroxy position. chebi589dcat7 lysophosphatidylserine|LPS|1-acyl-sn-glycero-3-phosphoserines|L-alpha-lysophosphatidylserine|{[(2R)-2-hydroxy-3-(alkanoyloxy)propoxy]hydroxyphosphoryl}-L-serine 0 C7H13NO9PR 286.15320 286.03279 N[C@@H](COP(O)(=O)OC[C@H](O)COC([*])=O)C(O)=O CHEBI:52559|CHEBI:52566 PMID:16341241 chebi_ontology owl:Class CHEBI:61546 biolink:NamedThing 3-[2-(phenylsulfonyloxy)ethyl]-5,5-dimethyldihydro-2(3H)-furanone A butan-4-olide having a 2-(phenylsulfonyloxy)ethyl group at the 3-position and two methyl substituents at the 5-position. chebi589dcat7 2-(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)ethyl benzenesulfonate|3-[2-(phenylsulfonyloxy)ethyl]-5,5-dimethylbutyrolactone 0 C14H18O5S InChI=1S/C14H18O5S/c1-14(2)10-11(13(15)19-14)8-9-18-20(16,17)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3 YRWFQIZZZNFANG-UHFFFAOYSA-N 298.35500 298.08749 CC1(C)CC(CCOS(=O)(=O)c2ccccc2)C(=O)O1 PMID:8075360 chebi_ontology owl:Class CHEBI:22950 biolink:NamedThing butan-4-olide Any gamma-lactone having the lactone moiety derived from 4-hydroxybutanoic acid. chebi589dcat7 butan-4-olides|butanolide chebi_ontology owl:Class CHEBI:27171 biolink:NamedThing organic heterobicyclic compound chebi589dcat7 organic heterobicyclic compounds|heterobicyclic compounds chebi_ontology owl:Class CHEBI:129121 biolink:NamedThing (6S,7S,8R)-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one chebi589dcat7 0 C24H25N3O3 InChI=1S/C24H25N3O3/c1-2-3-4-6-17-8-10-18(11-9-17)23-20-14-26(15-22(29)27(20)21(23)16-28)24(30)19-7-5-12-25-13-19/h5,7-13,20-21,23,28H,2-3,14-16H2,1H3/t20-,21+,23+/m1/s1 GFTMAWDXPFZQQI-GIWBLDEGSA-N 403.475 403.18959 CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CN=CC=C4 LINCS:LSM-40672 chebi_ontology owl:Class CHEBI:133895 biolink:NamedThing EC 2.5.1.46 (deoxyhypusine synthase) inhibitor An EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitor that interferes with the action of deoxyhypusine synthase (EC 2.5.1.46). chebi589dcat7 spermidine:eIF5A-lysine 4-aminobutyltransferase (propane-1,3-diamine-forming) inhibitors|spermidine dehydrogenase inhibitors|spermidine:eIF5A-lysine 4-aminobutyltransferase (propane-1,3-diamine-forming) inhibitor|(4-aminobutyl)lysine synthase inhibitors|[eIF5A-precursor]-lysine:spermidine 4-aminobutyltransferase (propane-1,3-diamine-forming) inhibitors|EC 2.5.1.46 (deoxyhypusine synthase) inhibitors|EC 2.5.1.46 inhibitor|[eIF5A-precursor]-lysine:spermidine 4-aminobutyltransferase (propane-1,3-diamine-forming) inhibitor|[eIF-5A]-deoxyhypusine synthase inhibitors|[eIF-5A]-deoxyhypusine synthase inhibitor|DHS inhibitor|spermidine dehydrogenase inhibitor|DHS inhibitors|EC 2.5.1.46 inhibitors|(4-aminobutyl)lysine synthase inhibitor Wikipedia:Deoxyhypusine_synthase chebi_ontology owl:Class CHEBI:76663 biolink:NamedThing EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitor A transferase inhibitor that inhibits the transfer of an alkyl (other than methyl) or aryl group (EC 2.5.1.*). chebi589dcat7 non-methyl alkyl/aryl transferase inhibitors|EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitors|EC 2.5.1.* inhibitors|alkyl/aryl (non-methyl) transferase inhibitors|non-methyl alkyl/aryl transferase (EC 2.5.1.*) inhibitors|alkyl/aryl (non-methyl) transferase inhibitor|non-methyl alkyl/aryl transferase (EC 2.5.1.*) inhibitor|non-methyl-alkyl or aryl transferase inhibitors|non-methyl-alkyl or aryl transferase inhibitor|non-methyl alkyl/aryl transferase inhibitor|EC 2.5.1.* inhibitor chebi_ontology owl:Class CHEBI:86424 biolink:NamedThing 1-tetradecyl-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine A phosphatidylcholine O-32:1 in which the alkyl and acyl groups specified at positions 1 and 2 are tetradecyl and (9Z)-octadecenoyl respectively. chebi589dcat7 (2R)-2-{[(9Z)-octadec-9-enoyl]oxy}-3-(tetradecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate|PC(O-14:0/18:1(9Z)) 0 C40H80NO7P InChI=1S/C40H80NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-40(42)48-39(38-47-49(43,44)46-36-34-41(3,4)5)37-45-35-32-30-28-26-24-19-17-15-13-11-9-7-2/h20-21,39H,6-19,22-38H2,1-5H3/b21-20-/t39-/m1/s1 KKCGBTJTPQETOY-KUNNKMQBSA-N 718.03950 717.56724 CCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC LIPID_MAPS_instance:LMGP01020016 chebi_ontology owl:Class CHEBI:72347 biolink:NamedThing phosphatidylcholine O-32:1 An alkyl,acyl-sn-glycero-3-phosphocholine in which the alkyl or acyl groups at positions 1 and 2 contain a total of 32 carbons and 1 double bond. chebi589dcat7 phosphatidylcholine(O-32:1)|PC O-32:1|PC(O-32:1) 0 C40H80NO7P 718.0395 717.56724 C[N+](C)([CH2-])CCO[P+]([O-])(=O)OC[C@@H](CO[*])O[*] chebi_ontology owl:Class CHEBI:110992 biolink:NamedThing N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide chebi589dcat7 0 C30H45N3O6S InChI=1S/C30H45N3O6S/c1-22-18-33(23(2)21-34)30(35)27-17-26(31-40(5,36)37)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-32(4)19-25-12-7-6-8-13-25/h6-8,12-15,17,22-24,29,31,34H,9-11,16,18-21H2,1-5H3/t22-,23-,24+,29-/m0/s1 OJAAEAMCTGSNOQ-OODISRMCSA-N 575.762 575.30291 C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3 LINCS:LSM-22436 chebi_ontology owl:Class CHEBI:103601 biolink:NamedThing 1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea chebi589dcat7 0 C28H48N4O5 InChI=1S/C28H48N4O5/c1-19(2)29-28(35)31(8)17-26-20(3)16-32(21(4)18-33)27(34)24-15-23(30(6)7)12-13-25(24)37-22(5)11-9-10-14-36-26/h12-13,15,19-22,26,33H,9-11,14,16-18H2,1-8H3,(H,29,35)/t20-,21+,22-,26-/m1/s1 KNZOATPLJIEOET-UXGLMHHASA-N 520.706 520.36247 C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C LINCS:LSM-14945 chebi_ontology owl:Class CHEBI:129281 biolink:NamedThing (6R,7R,8R)-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-4-(phenylmethyl)sulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one chebi589dcat7 0 C28H26N2O4S InChI=1S/C28H26N2O4S/c31-19-26-28(24-15-13-22(14-16-24)12-11-21-7-3-1-4-8-21)25-17-29(18-27(32)30(25)26)35(33,34)20-23-9-5-2-6-10-23/h1-10,13-16,25-26,28,31H,17-20H2/t25-,26-,28+/m0/s1 FRCJHAJPTLPMOO-UNCTUWKVSA-N 486.584 486.16133 C1[C@H]2[C@H]([C@@H](N2C(=O)CN1S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5 LINCS:LSM-40832 chebi_ontology owl:Class CHEBI:66481 biolink:NamedThing Sieboldine A(rel) chebi589dcat7 0 C16H23NO4 InChI=1S/C16H23NO4/c1-10-7-11-9-13(19)16-5-3-14(21-16)17(20)6-2-4-15(11,16)12(18)8-10/h10-11,14,20H,2-9H2,1H3/t10-,11+,14+,15-,16+/m0/s1 PKOSXQDNEYPWGG-KCGURWGYSA-N 293.35810 293.16271 [H][C@]12CC[C@@]3(O1)C(=O)C[C@@]1([H])C[C@H](C)CC(=O)[C@@]31CCCN2O PMID:14535761|Chemspider:9997134 chebi_ontology owl:Class CHEBI:47217 biolink:NamedThing arsane chebi589dcat7 arsenic trihydride|arsenous hydride|arsine|arsane|trihydridoarsenic|[AsH3]|Arsenwasserstoff|As|AsH3 0 AsH3 InChI=1S/AsH3/h1H3 RBFQJDQYXXHULB-UHFFFAOYSA-N 77.94542 77.94507 [H][As]([H])[H] CHEBI:22636|CHEBI:47215 MolBase:1657|Gmelin:599|CAS:7784-42-1|CAS:7440-38-2|KEGG:C06269 chebi_ontology owl:Class CHEBI:35823 biolink:NamedThing arsanes The saturated hydrides of tervalent arsenic, having the general formula AsnHn+2. chebi589dcat7 arsanes chebi_ontology owl:Class CHEBI:127422 biolink:NamedThing (1S)-1-(hydroxymethyl)-7-methoxy-2-methylsulfonyl-N-phenyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide chebi589dcat7 0 C25H30N4O5S InChI=1S/C25H30N4O5S/c1-34-18-8-9-19-20(14-18)27-23-21(15-30)29(35(2,32)33)16-25(22(19)23)10-12-28(13-11-25)24(31)26-17-6-4-3-5-7-17/h3-9,14,21,27,30H,10-13,15-16H2,1-2H3,(H,26,31)/t21-/m1/s1 CBZCTQSELMVVHX-OAQYLSRUSA-N 498.597 498.19369 COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)C(=O)NC5=CC=CC=C5)S(=O)(=O)C)CO LINCS:LSM-38980 chebi_ontology owl:Class CHEBI:150431 biolink:NamedThing N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-5-Acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide chebi589dcat7 6-deoxy-alpha-L-galacto-hexopyranosyl-(1->2)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->6)-[6-deoxy-alpha-L-galacto-hexopyranosyl-(1->2)-[2-acetamido-2-deoxy-alpha-D-galacto-hexopyranosyl-(1->3)]-beta-D-galacto-hexopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galacto-hexopyranose|WURCS=2.0/5,7,6/[a2112h-1x_1-5_2*NCC/3=O][a2112h-1b_1-5][a1221m-1a_1-5][a2112h-1a_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O]/1-2-3-4-5-2-3/a3-b1_a6-e1_b2-c1_b3-d1_e4-f1_f2-g1|Fuc(a1-2)Gal(b1-4)GlcNAc(b1-6)[Fuc(a1-2)[GalNAc(a1-3)]Gal(b1-3)]GalNAc 0 C48H81N3O34 InChI=1S/C48H81N3O34/c1-11-24(59)32(67)35(70)45(74-11)84-40-34(69)27(62)17(7-53)78-47(40)81-37-19(9-55)80-43(22(31(37)66)50-14(4)57)73-10-20-29(64)38(23(42(72)76-20)51-15(5)58)82-48-41(85-46-36(71)33(68)25(60)12(2)75-46)39(28(63)18(8-54)79-48)83-44-21(49-13(3)56)30(65)26(61)16(6-52)77-44/h11-12,16-48,52-55,59-72H,6-10H2,1-5H3,(H,49,56)(H,50,57)(H,51,58)/t11-,12-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29-,30+,31+,32+,33+,34-,35-,36-,37+,38+,39-,40+,41+,42?,43+,44+,45-,46-,47-,48-/m0/s1 AYBWRHKFYWKZSZ-UTNCYWORSA-N 1244.163 1243.47015 O([C@@H]1O[C@@H]([C@H](O)[C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO)[C@H]1O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)CO)[C@H]4[C@@H](O)[C@H](OC(O)[C@@H]4NC(=O)C)CO[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H]([C@@H](O)[C@@H](O)[C@@H]7O)C)CO)[C@H](O)[C@H]5NC(=O)C)CO GlyTouCan:G41539MU|GlyGen:G41539MU chebi_ontology owl:Class CHEBI:61838 biolink:NamedThing beta-D-Galp-(1->4)-[beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp A branched amino tetrasaccharide comprising beta-D-galactose at the reducing end with a beta-D-galactosyl-(1->4)-[beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. chebi589dcat7 beta-D-galactopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose|WURCS=2.0/3,4,3/[a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O][a2122h-1b_1-5]/1-2-1-3/a3-b1_b4-c1_b6-d1 0 C26H45NO21 InChI=1S/C26H45NO21/c1-6(31)27-11-15(35)21(47-26-19(39)17(37)13(33)8(3-29)45-26)10(5-42-25-18(38)16(36)12(32)7(2-28)44-25)46-24(11)48-22-14(34)9(4-30)43-23(41)20(22)40/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12-,13+,14+,15-,16+,17+,18-,19-,20-,21-,22+,23-,24+,25-,26+/m1/s1 WRLMIFDRQWRGRV-CPRWSADRSA-N 707.62960 707.24841 CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O GlyGen:G04941YC|PMID:18678667|GlyTouCan:G04941YC chebi_ontology owl:Class CHEBI:46973 biolink:NamedThing oxybis(methylene) group chebi589dcat7 -CH2-O-CH2-|oxybis(methylene) 0 C2H4O 44.05256 44.02621 O(C*)C* chebi_ontology owl:Class CHEBI:16850 biolink:NamedThing 1,2-dihydro-alpha-santonin A naphthofuran obtained by selective hydrogenation of the 1,2-position of alpha-santonin. chebi589dcat7 dihydrosantonin|1,2-Dihydro-alpha-santonin|(+)-1,2-dihydro-alpha-santonin|1,2-dihydro-alpha-santonin|1,2-Dihydrosantonin|(+)-dihydro-alpha-santonin|(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,5,5a,6,7,9b-hexahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione 0 C15H20O3 InChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8,10,13H,4-7H2,1-3H3/t8-,10-,13-,15-/m0/s1 TYHGCPJCCQBRMP-BOCCBSBMSA-N 248.31750 248.14124 [H][C@@]12CC[C@@]3(C)CCC(=O)C(C)=C3[C@@]1([H])OC(=O)[C@H]2C CHEBI:11154|CHEBI:20207|CHEBI:502 PMID:3690421|KEGG:C02771|CAS:18409-93-3|Reaxys:87738|PMID:10783981|Beilstein:87783|LIPID_MAPS_instance:LMPR0103190002 chebi_ontology owl:Class CHEBI:39270 biolink:NamedThing naphthofuran chebi589dcat7 naphthofurans chebi_ontology owl:Class CHEBI:17934 biolink:NamedThing pregnan-21-al chebi589dcat7 pregnan-21-al|Pregnan-21-al 0 C21H34O InChI=1S/C21H34O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h14-19H,3-13H2,1-2H3/t15?,16-,17+,18+,19+,20+,21-/m1/s1 UJWPMRYSXHLYMB-XFNFOBRPSA-N 302.49406 302.26097 [H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])CC=O CHEBI:26230|CHEBI:8384|CHEBI:14879 KEGG:C00891 chebi_ontology owl:Class CHEBI:36886 biolink:NamedThing 21-oxo steroid chebi589dcat7 21-oxo steroids chebi_ontology owl:Class CHEBI:17768 biolink:NamedThing N-acetylputrescine An N-monoacetylalkane-alpha,omega-diamine that is the N-monoacetyl derivative of putrescine. chebi589dcat7 N-Acetylputrescine|N-(4-aminobutyl)acetamide 0 C6H14N2O InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9) KLZGKIDSEJWEDW-UHFFFAOYSA-N 130.18824 130.11061 CC(=O)NCCCCN CHEBI:12473|CHEBI:21629|CHEBI:7222 PMID:8955325|PMID:7406885|PMID:10198034|KEGG:C02714|PMID:7817785|PMID:3627168|PMID:8441357|PMID:7630314|PMID:894508|PMID:16232710|PMID:197226|PMID:2320051|CAS:5699-41-2|MetaCyc:CPD-569|HMDB:HMDB0002064|PMID:22770225|CAS:18233-70-0|Reaxys:1749697|PMID:2775189|PMID:15073218|PMID:7092834|PMID:23081916|PMID:7663691|PMID:6257381 chebi_ontology owl:Class CHEBI:35414 biolink:NamedThing N-monoacetylalkane-alpha,omega-diamine An acetamide obtained by acetylation of one of the amino groups of any alkane-alpha,omega-diamine. AcNHCH2(CH2)nCH2NH2, where n = 0, 1, 2, etc. chebi589dcat7 N-acetyldiamines|N-Acetyldiamine|N-monoacetylalkane-alpha,omega-diamines 0 (CH2)n.C4H10N2O CHEBI:7199|CHEBI:21606|CHEBI:13791 KEGG:C02297 chebi_ontology owl:Class CHEBI:110954 biolink:NamedThing N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide chebi589dcat7 0 C24H41N3O6S InChI=1S/C24H41N3O6S/c1-17-14-27(18(2)16-28)24(29)21-13-20(25-34(6,30)31)10-11-22(21)33-19(3)9-7-8-12-32-23(17)15-26(4)5/h10-11,13,17-19,23,25,28H,7-9,12,14-16H2,1-6H3/t17-,18+,19-,23+/m0/s1 HNAHSZOZZNPVNF-QPXQOZNCSA-N 499.666 499.27161 C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C LINCS:LSM-22398 chebi_ontology owl:Class CHEBI:141317 biolink:NamedThing 2-phenylethyl 1H-indol-3-ylacetate A carboxylic ester resulting from the formal condensation of the carboxy group of indole-3-acetic acid with the hydroxy group of 2-phenylethanol. chebi589dcat7 2-phenylethyl 1H-indol-3-ylacetate|2-phenylethyl 1H-indol-3-yl-acetate 0 C18H17NO2 InChI=1S/C18H17NO2/c20-18(21-11-10-14-6-2-1-3-7-14)12-15-13-19-17-9-5-4-8-16(15)17/h1-9,13,19H,10-12H2 IRHVVAKMDAHHAI-UHFFFAOYSA-N 279.334 279.12593 C1=CC=C(C=C1)CCOC(CC2=CNC3=CC=CC=C23)=O PMID:25421415 chebi_ontology owl:Class CHEBI:38153 biolink:NamedThing (R,R,R)-avenic acid A chebi589dcat7 N-[(3R)-3-carboxy-3-{[(3R)-3-carboxy-3-hydroxypropyl]amino}propyl]-D-homoserine 0 C12H22N2O8 InChI=1S/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)/t7-,8-,9-/m1/s1 QUKMQOBHQMWLLR-IWSPIJDZSA-N 322.31176 322.13762 OCC[C@@H](NCC[C@@H](NCC[C@@H](O)C(O)=O)C(O)=O)C(O)=O Beilstein:5298478 chebi_ontology owl:Class CHEBI:22678 biolink:NamedThing avenic acid A chebi589dcat7 N-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]propyl}homoserine|AVA 0 C12H22N2O8 InChI=1S/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22) QUKMQOBHQMWLLR-UHFFFAOYSA-N 322.31176 322.13762 OCCC(NCCC(NCCC(O)C(O)=O)C(O)=O)C(O)=O Beilstein:4539525 chebi_ontology owl:Class CHEBI:51550 biolink:NamedThing tetraiodo(oxo)molybdate(1-) chebi589dcat7 tetraiodidooxidomolybdate(1-)|tetraiodidooxidomolybdate(V)|[MoI4O](-)|tetraiodooxomolybdate(1-) -1 I4MoO InChI=1S/4HI.Mo.O/h4*1H;;/q;;;;+3;/p-4 PSFFOYSULGOYSP-UHFFFAOYSA-J 619.55728 621.51875 I[Mo-](I)(I)(I)=O Gmelin:2313103 chebi_ontology owl:Class CHEBI:35202 biolink:NamedThing molybdenum coordination entity chebi589dcat7 molybdenum coordination compounds|molybdenum coordination entities chebi_ontology owl:Class CHEBI:57348 biolink:NamedThing 3-oxoadipyl-CoA(5-) Pentaanion of 3-oxoadipyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. chebi589dcat7 3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxylato-3-oxopentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}|3-oxoadipyl-CoA -5 C27H37N7O20P3S InChI=1S/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5/t15-,20-,21-,22+,26-/m1/s1 VKKKAAPGXHWXOO-BIEWRJSYSA-I 904.60400 904.10544 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC([O-])=O chebi_ontology owl:Class CHEBI:58946 biolink:NamedThing acyl-CoA oxoanion Any acyl coenzyme A thioester in which one or more of the phosphate and/or diphosphate groups has been deprotonated. chebi589dcat7 acyl-CoA oxoanions chebi_ontology owl:Class CHEBI:101504 biolink:NamedThing N-[(5R,6R,9S)-8-[(4-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide chebi589dcat7 0 C27H34FN3O5 InChI=1S/C27H34FN3O5/c1-6-25(32)29-21-11-12-22-23(13-21)36-16-18(3)31(26(33)19-7-9-20(28)10-8-19)14-17(2)24(35-5)15-30(4)27(22)34/h7-13,17-18,24H,6,14-16H2,1-5H3,(H,29,32)/t17-,18+,24+/m1/s1 DLQPGZNWCDDUSB-YTZAWJCFSA-N 499.575 499.24825 CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CC=C(C=C3)F)C)OC)C LINCS:LSM-12867 chebi_ontology owl:Class CHEBI:117619 biolink:NamedThing (3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one chebi589dcat7 0 C32H49N3O5 InChI=1S/C32H49N3O5/c1-23-19-35(24(2)22-36)32(37)29-18-27(33(4)5)13-16-30(29)40-25(3)10-8-9-17-39-31(23)21-34(6)20-26-11-14-28(38-7)15-12-26/h11-16,18,23-25,31,36H,8-10,17,19-22H2,1-7H3/t23-,24+,25-,31+/m0/s1 HLAXWBUNQRUQJP-TXHDDHBJSA-N 555.750 555.36722 C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC LINCS:LSM-29068 chebi_ontology owl:Class CHEBI:122625 biolink:NamedThing N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide chebi589dcat7 0 C27H38N4O4 InChI=1S/C27H38N4O4/c1-6-9-26(32)29-21-11-12-23-24(14-21)35-18-20(3)31(16-22-10-7-8-13-28-22)15-19(2)25(34-5)17-30(4)27(23)33/h7-8,10-14,19-20,25H,6,9,15-18H2,1-5H3,(H,29,32)/t19-,20-,25+/m1/s1 OXTPNGYEOOIGNP-FHAGJXEFSA-N 482.616 482.28931 CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=CC=N3)C)OC)C LINCS:LSM-34068 chebi_ontology owl:Class CHEBI:136880 biolink:NamedThing alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-D-glucosaminyl(1-) group An organic anionic group obtained by deprotonation of the carboxy group of alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-D-glucosaminyl group. chebi589dcat7 -1 C31H50N2O22 802.730 802.28552 O([C@@H]1[C@H]([C@H](O[C@@H]2[C@H](OC(*)[C@@H]([C@H]2O[C@H]3[C@@H](O)[C@@H]([C@H](O)[C@@H](O3)C)O)NC(C)=O)CO)O[C@@H]([C@@H]1O)CO)O)[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O chebi_ontology owl:Class CHEBI:64775 biolink:NamedThing organic anionic group An anionic group that contains carbon. chebi589dcat7 organic anionic groups chebi_ontology owl:Class CHEBI:159759 biolink:NamedThing Asn-Gly-Asn chebi589dcat7 (2S)-4-amino-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid 0 C10H17N5O6 InChI=1S/C10H17N5O6/c11-4(1-6(12)16)9(19)14-3-8(18)15-5(10(20)21)2-7(13)17/h4-5H,1-3,11H2,(H2,12,16)(H2,13,17)(H,14,19)(H,15,18)(H,20,21)/t4-,5-/m0/s1 DXVMJJNAOVECBA-WHFBIAKZSA-N 303.275 303.11788 O=C(NCC(=O)N[C@@H](CC(=O)N)C(O)=O)[C@@H](N)CC(=O)N Chemspider:8119873 chebi_ontology owl:Class CHEBI:31624 biolink:NamedThing fluorescein (lactone form) A xanthene dye that is highly fluorescent, detectable even when present in minute quantities. Used forensically to detect traces of blood, in analytical chemistry as an indicator in silver nitrate titrations and in microscopy. chebi589dcat7 Japan Yellow 201|C.I. 45350|3,6-fluorandiol|3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one|Yellow fluorescein|D and C Yellow No. 7|9-(o-carboxyphenyl)-6-hydroxy-3-isoxanthenone|9-(o-carboxyphenyl)-6-hydroxy-3H-xanthen-3-one|D&C Yellow No. 7|Solvent Yellow 94|fluoresceine|Fluoreszein|resorcinolphthalein|3',6'-dihydroxyfluoran|C.I. Solvent Yellow 94|fluorescein lactone 0 C20H12O5 InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H GNBHRKFJIUUOQI-UHFFFAOYSA-N 332.311 332.06847 OC1=CC=C2C(OC3=CC(O)=CC=C3C22OC(=O)C3=C2C=CC=C3)=C1 CHEBI:606590 PMID:1517825|PMID:9294871|PMID:24614144|PMID:17076510|DrugBank:DB00693|PMID:15178254|PMID:8637844|PMID:16307475|KEGG:D01261|PMID:1854691|PDB:4FAB|PMID:15836438|CAS:2321-07-5|PMID:29065823|PMID:20371259|Chemspider:15968|PMID:6192565|PMID:8341496|PMID:23737658|PMID:28490862|Wikipedia:Fluorescein|PMID:2104617|PMID:15465055|PMID:33661250|PMID:7868912|PMID:20725378|PMID:30772364|PMID:8030782|PMID:2508085|PMID:28781922|PMID:21443768|PMID:33838945|PMID:31620443|PMID:27303817|PMID:24709799|PMID:27833927|PMID:26457839|PMID:12945055|HMDB:HMDB0014831|PMID:3937554|PMID:13611166|PMID:26756394|PMID:24756415|PMID:26675489|PMID:15352064|PMID:7873555|PMID:19603796|PMID:17097086|Reaxys:94324|Gmelin:248626|PMID:7696460|PMID:23363235|Beilstein:94324|PMID:29237120|PMID:16195545|PMID:26744790 chebi_ontology owl:Class CHEBI:31521 biolink:NamedThing doxifluridine A pyrimidine 5'-deoxyribonucleoside that is 5-fluorouridine in which the hydroxy group at the 5' position is replaced by a hydrogen. It is an oral prodrug of the antineoplastic agent 5-fluorouracil. Designed to circumvent the rapid degradation of 5-fluorouracil by dihydropyrimidine dehydrogenase in the gut wall, it is converted into 5-fluorouracil in the presence of pyrimidine nucleoside phosphorylase. chebi589dcat7 Ro 21-9738|5'-Dfur|Ro 219738|5'-dFUrd|doxifluridinum|doxifluridina|5'-DFUR|5'-deoxy-5-fluorouridine|doxifluridine|Furtulon|1-(beta-D-5-desoxyribofuranoxyl)-5-fluoruracil|Doxifluridine|5-fluoro-5'-deoxyuridine 0 C9H11FN2O5 InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/t3-,5-,6-,8-/m1/s1 ZWAOHEXOSAUJHY-ZIYNGMLESA-N 246.19240 246.06520 C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(F)c(=O)[nH]c1=O CHEBI:74488 PMID:2947416|PMID:21234714|Drug_Central:958|CAS:3094-09-5|LINCS:LSM-6359|KEGG:D01309|KEGG:C12739|PMID:19101214|PMID:23564503|Patent:US4071680|PMID:3020904|Reaxys:890191|HMDB:HMDB0060406 chebi_ontology owl:Class CHEBI:103621 biolink:NamedThing N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide chebi589dcat7 0 C33H48N4O6 InChI=1S/C33H48N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24+,25+,30+/m0/s1 JZEVKSWSVNZKOH-RZDWVWPCSA-N 596.759 596.35739 C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C LINCS:LSM-14965 chebi_ontology owl:Class CHEBI:61498 biolink:NamedThing epoxy fatty acid A heterocyclic fatty acid containing an epoxide ring as part of its structure. chebi589dcat7 epoxy-FA|epoxy-FAs|fatty acid epoxide|epoxy fatty acids|fatty acid epoxides PMID:15145985 chebi_ontology owl:Class CHEBI:48847 biolink:NamedThing heterocyclic fatty acid Any fatty acid containing a ring composed of atoms including at least one heteroatom. chebi589dcat7 heterocyclic fatty acid|heterocyclic fatty acids chebi_ontology owl:Class CHEBI:190941 biolink:NamedThing N-methyl-1,2,3,4-tetrahydroquinoline A tertiary amine consisting of 1,2,3,4-tetrahydroquinoline having an N-methyl substituent. chebi589dcat7 1,2,3,4-Tetrahydro-1-methylquinoline|1-methyl-1,2,3,4-tetrahydroquinoline 0 C10H13N InChI=1S/C10H13N/c1-11-8-4-6-9-5-2-3-7-10(9)11/h2-3,5,7H,4,6,8H2,1H3 YVBSECQAHGIWNF-UHFFFAOYSA-N 147.21690 147.10480 CN1CCCc2ccccc12 Beilstein:123890|Gmelin:27436|CAS:491-34-9 chebi_ontology owl:Class CHEBI:32876 biolink:NamedThing tertiary amine A compound formally derived from ammonia by replacing three hydrogen atoms by hydrocarbyl groups. chebi589dcat7 R3N|Tertiary amine|tertiaeres Amin|tertiary amines 0 NR3 14.00670 14.00307 [*]N([*])[*] CHEBI:26879|CHEBI:9458 KEGG:C02196 chebi_ontology owl:Class CHEBI:117650 biolink:NamedThing N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide chebi589dcat7 0 C28H40N4O5 InChI=1S/C28H40N4O5/c1-19-17-32(20(2)18-33)28(35)24-15-23(31-27(34)22-10-12-30-13-11-22)8-9-25(24)37-21(3)7-5-6-14-36-26(19)16-29-4/h8-13,15,19-21,26,29,33H,5-7,14,16-18H2,1-4H3,(H,31,34)/t19-,20+,21-,26+/m1/s1 UGHRLCJQQBYBPV-MAUQACMESA-N 512.642 512.29987 C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CNC LINCS:LSM-29099 chebi_ontology owl:Class CHEBI:116447 biolink:NamedThing 1,7,7-trimethyl-N,N-bis(2-methylpropyl)-2-oxo-4-bicyclo[2.2.1]heptanecarboxamide chebi589dcat7 0 C19H33NO2 InChI=1S/C19H33NO2/c1-13(2)11-20(12-14(3)4)16(22)19-9-8-18(7,15(21)10-19)17(19,5)6/h13-14H,8-12H2,1-7H3 HNHQJGPQHLCTSC-UHFFFAOYSA-N 307.472 307.25113 CC(C)CN(CC(C)C)C(=O)C12CCC(C1(C)C)(C(=O)C2)C LINCS:LSM-27901 chebi_ontology owl:Class CHEBI:142894 biolink:NamedThing beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(t18:0) chebi589dcat7 IV(3)-(Gal1-4GlcNAc)-Lc4Cer(t18:0)|beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylphytosphingosine|beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(t18:0)|lacto V(4)-b-Gal,IV(3)-b-GlcNAc-Lc4Cer(t18:0)|beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-4R-hydroxysphinganine 0 C59H104N3O34R 1399.459 1398.65012 [C@H]1(O[C@@H]([C@H](O)[C@@H]([C@H]1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3O[C@@H]([C@H](O)[C@@H]([C@H]3O)O)CO)O)NC(C)=O)CO)O[C@@H]4[C@H]([C@H](O[C@@H]5[C@H]([C@H](O[C@@H]6[C@H](O[C@@H](OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(=O)*)[C@@H]([C@H]6O)O)CO)O[C@@H]([C@@H]5O)CO)O)O[C@H](CO)[C@H]4O)NC(C)=O PMID:6782103 chebi_ontology owl:Class CHEBI:142892 biolink:NamedThing beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide chebi589dcat7 lacto V(4)-b-Gal,IV(3)-b-GlcNAc-Lc4Cer|beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer|IV(3)-(Gal1-4GlcNAc)-Lc4Cer 0 C44H73N3O33R2 1172.053 1171.41263 [C@H]1(O[C@@H]([C@H](O)[C@@H]([C@H]1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3O[C@@H]([C@H](O)[C@@H]([C@H]3O)O)CO)O)NC(C)=O)CO)O[C@@H]4[C@H]([C@H](O[C@@H]5[C@H]([C@H](O[C@@H]6[C@H](O[C@@H](OC[C@@H]([C@@H](*)O)NC(=O)*)[C@@H]([C@H]6O)O)CO)O[C@@H]([C@@H]5O)CO)O)O[C@H](CO)[C@H]4O)NC(C)=O PMID:6782103 chebi_ontology owl:Class CHEBI:94731 biolink:NamedThing 2-[3-(trifluoromethyl)anilino]benzoic acid 2-(2-hydroxyethoxy)ethyl ester chebi589dcat7 rheumon|flogoprofen|bayrogel|etofen 0 C18H18F3NO4 InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2 XILVEPYQJIOVNB-UHFFFAOYSA-N 369.336 369.11879 C1=CC=C(C(=C1)C(=O)OCCOCCO)NC2=CC=CC(=C2)C(F)(F)F LINCS:LSM-5813|Drug_Central:3211|CAS:30544-47-9 chebi_ontology owl:Class CHEBI:82357 biolink:NamedThing N-Nitrosodiethanolamine chebi589dcat7 0 C4H10N2O3 InChI=1S/C4H10N2O3/c7-3-1-6(5-9)2-4-8/h7-8H,1-4H2 YFCDLVPYFMHRQZ-UHFFFAOYSA-N 134.13380 134.06914 OCCN(CCO)N=O KEGG:C19278|CAS:1116-54-7 chebi_ontology owl:Class CHEBI:35800 biolink:NamedThing nitroso compound Compounds having the nitroso group, -NO, attached to carbon, or to another element, most commonly nitrogen or oxygen. chebi589dcat7 nitroso compounds chebi_ontology owl:Class CHEBI:117875 biolink:NamedThing 1-cyclohexyl-3-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea chebi589dcat7 0 C35H53N5O5 InChI=1S/C35H53N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,41H,5-12,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26-,27+,33+/m1/s1 NGSMHOKAGHIENU-ZLFFOLKFSA-N 623.827 623.40467 C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4 LINCS:LSM-29324 chebi_ontology owl:Class CHEBI:83812 biolink:NamedThing non-proteinogenic amino acid derivative Any derivative of a non-proteinogenic amino acid resulting from reaction at an amino group or carboxy group, or from the replacement of any hydrogen by a heteroatom. chebi589dcat7 non-canonical amino acid derivative|non-proteinogenic amino-acid derivatives|non-canonical amino-acid derivatives chebi_ontology owl:Class CHEBI:167565 biolink:NamedThing alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-{alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc A branched amino oligosaccharide that is a hexadecasaccharide derivative comprising a linear tetrasaccharide of beta-D-mannose and three N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the N-acetyl-beta-D-glucosamine residues at the reduciong end and the one proximal to it are each linked (1->6) L-fucosyl residues, while to the beta-D-mannose residue of which are linked two N-acetyl-beta-D-glucosaminyl-(1->2)-[alpha-L-fucosyl-(1->3)]-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)]-alpha-D-mannosyl branched pentasaccharide units via (1->3) and (1->6) linkages. chebi589dcat7 Fucalpha1-2Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-2Manalpha1-3[Fucalpha1-2Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-2Manalpha1-6]Manbeta1-4GlcNAcbeta1-4(Fucalpha1-4)GlcNAcbeta1-4(Fucalpha1-4)GlcNAcbeta|alpha-L-fucopyranosyl-(1->6)-[alpha-L-fucopyranosyl-(1->6)-[alpha-L-fucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose|Fuca1-2Galb1-3(Fuca1-4)GlcNAcb1-2Mana1-6(Fuca1-2Galb1-3(Fuca1-4)GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4(Fuca1-6)GlcNAcb1-4(Fuca1-6)GlcNAcb|alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-{alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-beta-D-GlcNAc(1->4)-[alpha-L-Fuc-(1->6)]-beta-D-GlcNAc|6-deoxy-alpha-L-galactopyranosyl-(1->6)-[6-deoxy-alpha-L-galactopyranosyl-(1->6)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose|alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-{alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)}-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose|alpha-L-fucosyl-(1->6)-[alpha-L-fucosyl-(1->6)-[alpha-L-fucosyl-(1->4)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-L-fucosyl-(1->4)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->4)]-N-acetyl-beta-D-glucosamine 0 C106H177N5O75 InChI=1S/C106H177N5O75/c1-22-48(124)62(138)72(148)96(159-22)156-20-41-80(59(135)43(91(155)165-41)107-28(7)119)175-93-45(109-30(9)121)61(137)81(42(174-93)21-157-97-73(149)63(139)49(125)23(2)160-97)176-92-44(108-29(8)120)60(136)79(37(16-116)170-92)177-102-78(154)86(182-106-88(69(145)55(131)36(15-115)169-106)184-95-47(111-32(11)123)85(83(39(18-118)172-95)179-99-75(151)65(141)51(127)25(4)162-99)181-105-90(71(147)57(133)35(14-114)168-105)186-101-77(153)67(143)53(129)27(6)164-101)58(134)40(173-102)19-158-103-87(68(144)54(130)33(12-112)166-103)183-94-46(110-31(10)122)84(82(38(17-117)171-94)178-98-74(150)64(140)50(126)24(3)161-98)180-104-89(70(146)56(132)34(13-113)167-104)185-100-76(152)66(142)52(128)26(5)163-100/h22-27,33-106,112-118,124-155H,12-21H2,1-11H3,(H,107,119)(H,108,120)(H,109,121)(H,110,122)(H,111,123)/t22-,23-,24-,25-,26-,27-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56-,57-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79+,80+,81+,82+,83+,84+,85+,86-,87-,88-,89+,90+,91+,92-,93-,94-,95-,96+,97+,98-,99-,100-,101-,102-,103-,104-,105-,106+/m0/s1 VAVWTMKEQSANAV-VANSSGHLSA-N 2721.542 2720.01900 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O PMID:31537530 chebi_ontology owl:Class CHEBI:15816 biolink:NamedThing D-arginine A D-alpha-amino acid that is the D-isomer of arginine. chebi589dcat7 D-arginine|D-Arginin|(2R)-2-amino-5-guanidinopentanoic acid|(2R)-2-amino-5-(carbamimidamido)pentanoic acid|D-2-Amino-5-guanidinovaleric acid|D-Arginine|(R)-2-amino-5-guanidinopentanoic acid|DAR 0 C6H14N4O2 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m1/s1 ODKSFYDXXFIFQN-SCSAIBSYSA-N 174.20100 174.11168 N[C@H](CCCNC(N)=N)C(O)=O CHEBI:41855|CHEBI:12917|CHEBI:20917|CHEBI:4106 PMID:16912865|PMID:15723827|Beilstein:1725412|MetaCyc:CPD-220|PMID:19651461|KEGG:C00792|PDBeChem:DAR|Gmelin:364938|PMID:15540275|HMDB:HMDB0003416|DrugBank:DB04027|PMID:22518022|Reaxys:1725412|CAS:157-06-2 chebi_ontology owl:Class CHEBI:16733 biolink:NamedThing D-alpha-amino acid chebi589dcat7 D-Amino acid|D-alpha-amino acids|D-alpha-amino acid 0 C2H4NO2R 74.05870 74.02420 N[C@H]([*])C(O)=O CHEBI:13625|CHEBI:4097|CHEBI:12909|CHEBI:20906 KEGG:C00405 chebi_ontology owl:Class CHEBI:80289 biolink:NamedThing Thymosin beta-10 chebi589dcat7 KEGG:C16067 chebi_ontology owl:Class CHEBI:133564 biolink:NamedThing D-glucosyl salicylate A benzoate ester resulting from the formal condensation of the carboxy group of salicylic acid with the anomeric hydroxy group of D-glucose. chebi589dcat7 1-O-(2-hydroxybenzoyl)-D-glucopyranose|1-O-(2-hydroxybenzoyl)-D-glucose|1-O-salicyl-D-glucose|salicylate-D-glucose ester 0 C13H16O8 InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-3-1-2-4-7(6)15/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13?/m1/s1 XNHKMZHWRNMFCU-TWEVDUBQSA-N 300.263 300.08452 O1[C@@H]([C@H]([C@@H]([C@H](C1OC(C=2C(=CC=CC2)O)=O)O)O)O)CO chebi_ontology owl:Class CHEBI:147445 biolink:NamedThing (2S,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol chebi589dcat7 Glc(a1-4)Glc(a1-4)[Glc(a1-6)]Glc(a1-4)Glc(a1-4)Glc(a1-4)Glc(a1-4)Glc|alpha-D-gluco-hexopyranosyl-(1->4)-alpha-D-gluco-hexopyranosyl-(1->4)-[alpha-D-gluco-hexopyranosyl-(1->6)]-alpha-D-gluco-hexopyranosyl-(1->4)-alpha-D-gluco-hexopyranosyl-(1->4)-alpha-D-gluco-hexopyranosyl-(1->4)-alpha-D-gluco-hexopyranosyl-(1->4)-D-gluco-hexopyranose|WURCS=2.0/2,8,7/[a2122h-1x_1-5][a2122h-1a_1-5]/1-2-2-2-2-2-2-2/a4-b1_b4-c1_c4-d1_d4-e1_e4-f1_e6-h1_f4-g1 0 C48H82O41 InChI=1S/C48H82O41/c49-1-9-17(56)19(58)28(67)42(77-9)75-8-16-40(89-47-33(72)25(64)36(12(4-52)82-47)85-43-29(68)20(59)18(57)10(2-50)78-43)26(65)34(73)48(83-16)88-39-15(7-55)81-46(32(71)24(39)63)87-38-14(6-54)80-45(31(70)23(38)62)86-37-13(5-53)79-44(30(69)22(37)61)84-35-11(3-51)76-41(74)27(66)21(35)60/h9-74H,1-8H2/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41?,42+,43-,44-,45-,46-,47-,48-/m1/s1 PESCONZIWPKKND-BPLATXDXSA-N 1315.143 1314.43315 O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)C(O[C@@H]4CO)O)O[C@@H]1CO)[C@H]5O[C@@H]([C@@H](O[C@H]6O[C@@H]([C@@H](O[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)[C@H](O)[C@H]6O)CO)[C@H](O)[C@H]5O)CO[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO GlyGen:G11035GA|GlyTouCan:G11035GA chebi_ontology owl:Class CHEBI:33094 biolink:NamedThing (S)-3-aminoisobutyric acid chebi589dcat7 (S)-beta-aminoisobutyric acid|L-3-amino-isobutanoic acid|(S)-3-amino-isobutanoic acid|(S)-3-amino-2-methylpropanoic acid|L-3-amino-isobutyric acid|(2S)-3-amino-2-methylpropanoic acid|(S)-3-amino-isobutyric acid 0 C4H9NO2 InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 QCHPKSFMDHPSNR-VKHMYHEASA-N 103.121 103.06333 [C@@H](C)(C(=O)O)CN PDBeChem:62H|Beilstein:2409583|KEGG:C03284 chebi_ontology owl:Class CHEBI:33706 biolink:NamedThing beta-amino acid A non-proteinogenic amino acid in which the amino group is located on the carbon atom at the position beta to the carboxy group. chebi589dcat7 beta-amino acid|beta-amino acids chebi_ontology owl:Class CHEBI:90446 biolink:NamedThing L-glutamine 2-naphthylamide An L-glutamine derivative that is the amide obtained by formal condensation of the carboxy group of L-glutamic acid with the amino group of 2-naphthylamine. chebi589dcat7 L-glutamine beta-naphthylamide|N(1)-(beta-naphthyl)-L-glutamamide|N(1)-naphthalen-2-yl-L-glutamamide|N(1)-(2-naphthyl)-L-glutamamide 0 C15H17N3O2 InChI=1S/C15H17N3O2/c16-13(7-8-14(17)19)15(20)18-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8,16H2,(H2,17,19)(H,18,20)/t13-/m0/s1 SCBLXQAXDOWFIH-ZDUSSCGKSA-N 271.315 271.13208 C(=O)([C@@H](N)CCC(N)=O)NC=1C=CC2=C(C1)C=CC=C2 Reaxys:21910964 chebi_ontology owl:Class CHEBI:24317 biolink:NamedThing L-glutamine derivative A proteinogenic amino acid derivative resulting from reaction of L-glutamine at the amino group, the carboxy group, or the carboxamide, or from the replacement of any hydrogen of L-glutamine by a heteroatom. chebi589dcat7 chebi_ontology owl:Class CHEBI:27873 biolink:NamedThing 3-fluoroaniline A derivative of aniline in which the hydrogen at position 3 has been substituted by fluorine. It is used as a pharmaceutical intermediate. chebi589dcat7 m-fluoroaniline|3-Fluoroaniline|1-amino-3-fluorobenzene|3-Fluoro-phenylamine|3-fluorobenzenamine|m-fluorophenylamine|3-fluoroaniline|3-fluoranilin|m-aminofluorobenzene 0 C6H6FN InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2 QZVQQUVWFIZUBQ-UHFFFAOYSA-N 111.11690 111.04843 Nc1cccc(F)c1 CHEBI:20019|CHEBI:1503|CHEBI:190253 Beilstein:1305471|KEGG:C11013|CAS:372-19-0 chebi_ontology owl:Class CHEBI:50471 biolink:NamedThing primary arylamine A primary amine formally derived from ammonia by replacing one hydrogen atom by an aryl group. R-NH2 where R is an aryl group. chebi589dcat7 primary arylamine|an arylamine 0 H2NR 16.023 16.01872 [H]N(*)[H] chebi_ontology owl:Class CHEBI:112750 biolink:NamedThing N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-methoxyphenyl)-2-propen-1-imine chebi589dcat7 0 C14H16N4O InChI=1S/C14H16N4O/c1-11-16-17-12(2)18(11)15-10-6-8-13-7-4-5-9-14(13)19-3/h4-10H,1-3H3 LXQFYNXTJMCJFF-UHFFFAOYSA-N 256.304 256.13241 CC1=NN=C(N1N=CC=CC2=CC=CC=C2OC)C LINCS:LSM-24160 chebi_ontology owl:Class CHEBI:125930 biolink:NamedThing (3-fluorophenyl)-[(8R,9R,10R)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone chebi589dcat7 0 C29H33FN2O3 InChI=1S/C29H33FN2O3/c30-24-7-5-6-23(18-24)28(34)31-16-3-4-17-32-25(19-31)27(26(32)20-33)22-10-8-21(9-11-22)12-15-29(35)13-1-2-14-29/h5-11,18,25-27,33,35H,1-4,13-14,16-17,19-20H2/t25-,26-,27+/m0/s1 OEVUOILLXMHDGY-GMQQYTKMSA-N 476.583 476.24752 C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@H]3CO)C(=O)C5=CC(=CC=C5)F)O LINCS:LSM-37497 chebi_ontology owl:Class CHEBI:167985 biolink:NamedThing Pokeberrygenin chebi589dcat7 (2R,4aR,6aR,6aS,6bR,10R,11S,12aR,14bR)-10,11-dihydroxy-2-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 0 C31H48O6 InChI=1S/C31H48O6/c1-26(2)21-10-11-30(6)22(28(21,4)17-20(32)23(26)33)9-8-18-19-16-27(3,25(36)37-7)12-14-31(19,24(34)35)15-13-29(18,30)5/h8,19-23,32-33H,9-17H2,1-7H3,(H,34,35)/t19-,20+,21?,22-,23+,27-,28+,29-,30-,31+/m1/s1 XINANDRKNJRDBH-KSJJSBHMSA-N 516.719 516.34509 O[C@@H]1C(C2[C@@]([C@@]3([C@]([C@]4(C([C@@]5([C@@](CC4)(CC[C@@](C5)(C)C(OC)=O)C(O)=O)[H])=CC3)C)(CC2)C)[H])(C[C@@H]1O)C)(C)C CAS:75206-90-5|Chemspider:137866 chebi_ontology owl:Class CHEBI:69098 biolink:NamedThing licocoumarone A member of the class of 1-benzofurans which consists of 1-benzofuran substituted by a hydroxy group at position 6, a methoxy group at position 4, a prenyl group at position 5 and a 2,4-dihydroxyphenyl group at position 2. It has been isolated from Glycyrrhiza uralensis. chebi589dcat7 2-(2',4'-dihydroxyphenyl)-6-hydroxy-5-isopentenyl-4-methoxybenzofuran|4-[6-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]benzene-1,3-diol 0 C20H20O5 InChI=1S/C20H20O5/c1-11(2)4-6-14-17(23)10-19-15(20(14)24-3)9-18(25-19)13-7-5-12(21)8-16(13)22/h4-5,7-10,21-23H,6H2,1-3H3 CNPMAFLUEHEXRE-UHFFFAOYSA-N 340.36980 340.13107 COc1c(CC=C(C)C)c(O)cc2oc(cc12)-c1ccc(O)cc1O PMID:1913999|HMDB:HMDB0038755|PMID:2632045|PMID:1941536|PMID:10993226|PMID:20724155|PMID:12392103|LIPID_MAPS_instance:LMPK12160045|PMID:22074222|Reaxys:4821696 chebi_ontology owl:Class CHEBI:38830 biolink:NamedThing 1-benzofurans A member of the class of benzofurans consisting of a 1-benzofuran skeleton and its substituted derivatives thereof. chebi589dcat7 chebi_ontology owl:Class CHEBI:133949 biolink:NamedThing (4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoate A docosanoid anion that is the conjugate base of (4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. chebi589dcat7 (4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosa-4,7,11,13,15-pentaenoate|(10,17S)-dihydroperoxy-(4Z,7Z,11Z,13Z,15E)-docosapentaenoate|(10,17S)-DiHPDoPEn-6(1-)|(10,17S)-bis(hydroperoxy)-(4Z,7Z,11Z,13Z,15E)-docosapentaenoate -1 C22H33O6 InChI=1S/C22H34O6/c1-2-3-10-15-20(27-25)17-12-8-9-13-18-21(28-26)16-11-6-4-5-7-14-19-22(23)24/h5-9,11-13,17-18,20-21,25-26H,2-4,10,14-16,19H2,1H3,(H,23,24)/p-1/b7-5-,9-8-,11-6-,17-12+,18-13-/t20-,21?/m0/s1 OBXRYBLVMCAPKM-WRMGERKZSA-M 393.495 393.22826 C(/C=C\C=C/C(C/C=C\C/C=C\CCC([O-])=O)OO)=C\[C@H](CCCCC)OO PMID:19324874 chebi_ontology owl:Class CHEBI:131864 biolink:NamedThing docosanoid anion A polyunsaturated fatty acid anion obtained by the deprotonation of the carboxy group of any docosanoid. chebi589dcat7 docosanoid anions chebi_ontology owl:Class CHEBI:62740 biolink:NamedThing all-trans-4,4'-diapophytofluene A 4,4'-diapophytofluene in which the double bonds at positions 6, 8, 10, 12, 14, and 18 have E- (trans-) geometry. chebi589dcat7 (6E,8E,10E,12E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,8,10,12,14,18,22-octaene|all-trans-4,4'-diapophytofluene|4,4'-diapophytofluene 0 C30H46 InChI=1S/C30H46/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13,15-18,21,23-24H,11-12,14,19-20,22H2,1-8H3/b10-9+,21-13+,27-17+,28-18+,29-23+,30-24+ XJMTWNXFNQAKGS-AXODYVGMSA-N 406.68620 406.35995 CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CCC=C(C)C MetaCyc:CPD-9908|PMID:11566453|PMID:8002598|PMID:10498735|Reaxys:2334822 chebi_ontology owl:Class CHEBI:62739 biolink:NamedThing 4,4'-diapophytofluene An apo carotenoid triterpenoid that is tetracosane containing double bonds at the 2-3, 6-7, 8-9, 10-11, 12-13, 14-15, 18-19, and 22-23 positions, and substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23. chebi589dcat7 4,4'-diapophytofluene|4,4'-diapophytofluenes|2,6,10,15,19,23-hexamethyltetracosa-2,6,8,10,12,14,18,22-octaene 0 C30H46 InChI=1S/C30H46/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13,15-18,21,23-24H,11-12,14,19-20,22H2,1-8H3 XJMTWNXFNQAKGS-UHFFFAOYSA-N 406.68620 406.35995 [H]C(=CC=C(C)CCC=C(C)CCC=C(C)C)C=C(C)C=C([H])C=C(C)CCC=C(C)C chebi_ontology owl:Class CHEBI:129289 biolink:NamedThing (6S,7S,8S)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide chebi589dcat7 0 C24H31N3O3 InChI=1S/C24H31N3O3/c1-16(2)7-8-17-9-11-18(12-10-17)23-20-13-26(14-22(29)27(20)21(23)15-28)24(30)25-19-5-3-4-6-19/h9-12,16,19-21,23,28H,3-6,13-15H2,1-2H3,(H,25,30)/t20-,21-,23+/m1/s1 VNKVSVFDGMBXSL-XPNTWCBSSA-N 409.522 409.23654 CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4CCCC4 LINCS:LSM-40840 chebi_ontology owl:Class CHEBI:53587 biolink:NamedThing quaternium-52 A quaternary ammonium salt in which a positively charged nitrogen is substituted by three (omega-hydroxy)poly(oxyethane-1,2-diyl)groups and one stearyl group, the counterion being phosphate. It is commonly used as a constituent of hairsprays. chebi589dcat7 stearyl-tris(polyethoxy)ammonium phosphate|dehyquart SP|alpha,alpha',alpha''-[(octadecylnitrilo)triethane-2,1-diyl]tris(omega-hydroxy)poly(oxyethane-1,2-diyl) dihydrogen phosphate 0 C24H52O3N(C2H4O)n.H2O3P PMID:7526642|Patent:DE19722043|CAS:58069-11-7 chebi_ontology owl:Class CHEBI:37853 biolink:NamedThing phosphate salt chebi589dcat7 phosphate salt|Phosphatsalze|phosphate salts|Phosphatsalz chebi_ontology owl:Class CHEBI:150714 biolink:NamedThing (2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid chebi589dcat7 NeuAc(a2-6)Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-4)]Man(a1-3)[NeuAc(a2-6)Gal(b1-4)GlcNAc(b1-2)Man(a1-6)]Man(b1-4)GlcNAc|5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->6)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-[beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)]-alpha-D-manno-hexopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->6)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-alpha-D-manno-hexopyranosyl-(1->6)]-beta-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-D-gluco-hexopyranose|WURCS=2.0/6,12,11/[a2122h-1x_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-5-6-4-5-3-4-5-6/a4-b1_b3-c1_b6-i1_c2-d1_c4-g1_d4-e1_e6-f2_g4-h1_i2-j1_j4-k1_k6-l2 0 C90H148N6O67 InChI=1S/C90H148N6O67/c1-21(106)91-41-27(112)7-89(87(137)138,162-72(41)47(116)29(114)9-97)142-19-39-51(120)59(128)63(132)82(152-39)156-69-35(15-103)148-79(45(56(69)125)95-25(5)110)160-75-61(130)50(119)32(12-100)146-85(75)141-18-38-53(122)74(66(135)84(151-38)158-67-33(13-101)144-77(136)43(54(67)123)93-23(3)108)159-86-76(65(134)71(37(17-105)150-86)154-78-44(94-24(4)109)55(124)68(34(14-102)147-78)155-81-62(131)58(127)49(118)31(11-99)145-81)161-80-46(96-26(6)111)57(126)70(36(16-104)149-80)157-83-64(133)60(129)52(121)40(153-83)20-143-90(88(139)140)8-28(113)42(92-22(2)107)73(163-90)48(117)30(115)10-98/h27-86,97-105,112-136H,7-20H2,1-6H3,(H,91,106)(H,92,107)(H,93,108)(H,94,109)(H,95,110)(H,96,111)(H,137,138)(H,139,140)/t27-,28-,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49-,50+,51-,52-,53+,54+,55+,56+,57+,58-,59-,60-,61-,62+,63+,64+,65-,66-,67+,68+,69+,70+,71+,72+,73+,74-,75-,76-,77?,78-,79-,80-,81-,82-,83-,84-,85-,86+,89+,90+/m0/s1 OPXJELMVEKGXRI-RZHJAMBESA-N 2386.149 2384.83583 O([C@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]2NC(=O)C)CO)[C@H](O[C@@H]1O[C@H]4[C@H](O)[C@H](O[C@@H](O[C@H]5[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]5CO)O)[C@H]4O)CO[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@H](O)[C@H](O)[C@H]8O)CO[C@]9(O[C@H]([C@H](NC(=O)C)[C@@H](O)C9)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H]7NC(=O)C)CO)CO)CO)[C@@H]%10O[C@@H]([C@@H](O[C@@H]%11O[C@@H]([C@H](O)[C@H](O)[C@H]%11O)CO[C@]%12(O[C@H]([C@H](NC(=O)C)[C@@H](O)C%12)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H]%10NC(=O)C)CO GlyTouCan:G39951CP|GlyGen:G39951CP chebi_ontology owl:Class CHEBI:168284 biolink:NamedThing Citreovirenone chebi589dcat7 (2S)-6-[(3-hydroxy-5-methoxyphenyl)methyl]-2-methyl-2,3-dihydropyran-4-one 0 C14H16O4 InChI=1S/C14H16O4/c1-9-3-11(15)8-14(18-9)6-10-4-12(16)7-13(5-10)17-2/h4-5,7-9,16H,3,6H2,1-2H3/t9-/m0/s1 WMCPLZDBHVOXCJ-VIFPVBQESA-N 248.278 248.10486 O1[C@H](CC(=O)C=C1CC=2C=C(OC)C=C(O)C2)C chebi_ontology owl:Class CHEBI:156332 biolink:NamedThing 1-phenyl-2-(decanoylamino)-3-morpholino-1-propanol chebi589dcat7 PDMP|N-[2-hydroxy-1-(4-morpholinylmethyl)-2-phenylethyl]decanamide|N-(1-hydroxy-3-morpholin-4-yl-1-phenylpropan-2-yl)decanamide 0 C23H38N2O3 InChI=1S/C23H38N2O3/c1-2-3-4-5-6-7-11-14-22(26)24-21(19-25-15-17-28-18-16-25)23(27)20-12-9-8-10-13-20/h8-10,12-13,21,23,27H,2-7,11,14-19H2,1H3,(H,24,26) UYNCFCUHRNOSCN-UHFFFAOYSA-N 390.568 390.28824 O1CCN(CC(NC(=O)CCCCCCCCC)C(O)C2=CC=CC=C2)CC1 PMID:21959977 chebi_ontology owl:Class CHEBI:82217 biolink:NamedThing Ethiolate chebi589dcat7 0 C7H15NOS InChI=1S/C7H15NOS/c1-4-8(5-2)7(9)10-6-3/h4-6H2,1-3H3 WARIWGPBHKPYON-UHFFFAOYSA-N 161.26500 161.08744 CCSC(=O)N(CC)CC CAS:2941-55-1|KEGG:C19095 chebi_ontology owl:Class CHEBI:28508 biolink:NamedThing 2,5-dihydroxybenzaldehyde A dihydroxybenzaldehyde carrying hydroxy groups at positions 2 and 5. chebi589dcat7 Gentisate aldehyde|gentisaldehyde|2,5-Dihydroxybenzaldehyde|2,5-dihydroxybenzaldehyde 0 C7H6O3 InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H CLFRCXCBWIQVRN-UHFFFAOYSA-N 138.12074 138.03169 [H]C(=O)c1cc(O)ccc1O CHEBI:5322|CHEBI:24217|CHEBI:50203 Beilstein:1363961|HMDB:HMDB0004062|PMID:241643|Gmelin:218296|KEGG:C05585|PMID:19120654|PMID:418806|MetaCyc:CPD-16722|Reaxys:1363961|CAS:1194-98-5|PMID:836020 chebi_ontology owl:Class CHEBI:50196 biolink:NamedThing dihydroxybenzaldehyde Any member of the class of benzaldehydes in which the phenyl ring is substituted by two hydroxy groups. chebi589dcat7 dihydroxybenzaldehyde 0 C7H6O3 138.121 138.03169 chebi_ontology owl:Class CHEBI:119542 biolink:NamedThing N-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide chebi589dcat7 0 C29H36N4O5 InChI=1S/C29H36N4O5/c1-20-17-33(21(2)19-34)28(36)24-13-23(8-11-29(37)9-4-5-10-29)16-31-27(24)38-25(20)18-32(3)26(35)14-22-7-6-12-30-15-22/h6-7,12-13,15-16,20-21,25,34,37H,4-5,9-10,14,17-19H2,1-3H3/t20-,21+,25-/m1/s1 XZDMLRGMHLQVSQ-TYBLODHISA-N 520.621 520.26857 C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@@H]1CN(C)C(=O)CC4=CN=CC=C4)[C@@H](C)CO LINCS:LSM-30989 chebi_ontology owl:Class CHEBI:67644 biolink:NamedThing (-)-medioresinol A lignan that is tetrahydro-1H,3H-furo[3,4-c]furan substituted by a 4-hydroxy-3,5-dimethoxyphenyl group at position 1 and a 4-hydroxy-3-methoxyphenyl group at position 4. It has been isolated from the stems of Sinocalamus affinis. chebi589dcat7 4-[(1S,3aR,4S,6aR)-4-(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenol 0 C21H24O7 InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3/t13-,14-,20+,21+/m0/s1 VJOBNGRIBLNUKN-BMHXQBNDSA-N 388.41110 388.15220 COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(O)c(OC)c1 Reaxys:4569869|PMID:21469695 chebi_ontology owl:Class CHEBI:69343 biolink:NamedThing burrodin A pseudoguaianolide that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group a position 7, an oxo group at position 5, methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. chebi589dcat7 2alpha,8beta-dihydroxy-4-oxo-10alphaH-ambros-11(13)-en-12-oic acid gamma-lactone|(3aR,4aS,7S,7aS,8S,9aR)-7-hydroxy-4a,8-dimethyl-3-methylene-decahydroazuleno(6,5-b)furan-2,5-dione|(3aR,4aS,7S,7aS,8S,9aR)-7-hydroxy-4a,8-dimethyl-3-methylidenedecahydroazuleno[6,5-b]furan-2,5-dione 0 C15H20O4 InChI=1S/C15H20O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7,9-11,13,16H,2,4-6H2,1,3H3/t7-,9+,10-,11+,13+,15+/m0/s1 HSNYUOAAQCCKRP-UGKIOTTESA-N 264.31690 264.13616 C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1[C@@H](O)CC2=O PMID:21894898|Reaxys:4195426|PMID:24272182|CAS:20555-02-6 chebi_ontology owl:Class CHEBI:93716 biolink:NamedThing LSM-4208 chebi589dcat7 0 C22H20FN3O2 InChI=1S/C22H20FN3O2/c1-22(2)19-15(14-8-4-6-10-17(14)24-19)11-18-20(27)25(21(28)26(18)22)12-13-7-3-5-9-16(13)23/h3-10,18,24H,11-12H2,1-2H3/t18-/m1/s1 RDUPLSWJXORTBB-GOSISDBHSA-N 377.412 377.15396 CC1(C2=C(C[C@H]3N1C(=O)N(C3=O)CC4=CC=CC=C4F)C5=CC=CC=C5N2)C LINCS:LSM-4208 chebi_ontology owl:Class CHEBI:60834 biolink:NamedThing beta-carbolines Any pyridoindole containing a beta-carboline skeleton and their hydrogenated derivatives chebi589dcat7 9H-pyrido[3,4-b]indoles PMID:1967844 chebi_ontology owl:Class CHEBI:126632 biolink:NamedThing 1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea chebi589dcat7 0 C34H39N5O4 InChI=1S/C34H39N5O4/c1-23-19-39(24(2)22-40)33(41)18-27-17-28(36-34(42)37-30-10-6-8-26-7-4-5-9-29(26)30)11-12-31(27)43-32(23)21-38(3)20-25-13-15-35-16-14-25/h4-17,23-24,32,40H,18-22H2,1-3H3,(H2,36,37,42)/t23-,24+,32+/m0/s1 QYOWCAGNJDGPGP-JOUUIMRQSA-N 581.706 581.30020 C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)CC5=CC=NC=C5)[C@H](C)CO LINCS:LSM-38195 chebi_ontology owl:Class CHEBI:71987 biolink:NamedThing curamycin A A polyketide antibiotic produced by Streptomyces curacoi. chebi589dcat7 O-(1R)-4-C-acetyl-6-deoxy-2,3-O-methylene-D-galactopyranosylidene-(1-3-4)-2-O-acetyl-alpha-L-lyxopyranosyl O-2,6-dideoxy-4-O-(3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoyl)-beta-D-arabino-hexopyranosyl-(1-4)-O-2,6-dideoxy-D-arabino-hexopyranosylidene-(1-3-4)-O-2,6-dideoxy-3-C-methyl-beta-D-arabino-hexopyranosyl-(1-3)-O-6-deoxy-4-O-methyl-beta-D-galactopyranosyl-(1-4)-2,6-di-O-methyl-beta-D-mannopyranoside|UNII-09Q4B44I8C|(2R,3S,4R,6S)-6-{[(2R,3aR,4R,4'R,5'S,6S,6'R,7aR)-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5S,6S)-6-{[(2R,3aS,3a'R,6S,6'R,7R,7'S,7aR,7a'R)-7-acetoxy-7'-acetyl-7'-hydroxy-6'-methyloctahydro-4H-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-6-yl]oxy}-4-hydroxy-5-methoxy-2-(methoxymethyl)tetrahydro-2H-pyran-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyltetrahydro-2H-pyran-4-yl]oxy}-4'-hydroxy-4,6',7a-trimethyloctahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-5'-yl]oxy}-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate 0 C59H84Cl2O32 InChI=1S/C59H84Cl2O32/c1-20-34(45(73-12)36(61)37(66)35(20)60)52(69)85-40-21(2)78-32(14-28(40)64)83-41-23(4)88-57(15-29(41)65)92-49-24(5)79-33(16-56(49,9)93-57)84-46-39(68)53(80-22(3)42(46)72-11)86-43-30(17-71-10)82-55(47(74-13)38(43)67)87-54-48(81-27(8)63)44-31(18-75-54)90-59(91-44)51-50(76-19-77-51)58(70,25(6)62)26(7)89-59/h21-24,26,28-33,38-44,46-51,53-55,64-68,70H,14-19H2,1-13H3/t21-,22-,23-,24-,26-,28-,29-,30-,31+,32+,33+,38+,39-,40-,41-,42+,43-,44-,46-,47+,48-,49-,50-,51-,53+,54+,55+,56-,57-,58+,59-/m1/s1 VVIAOPGTVSECTI-QPNFVAJLSA-N 1376.18500 1374.43228 [H][C@]12CO[C@@H](O[C@@H]3O[C@H](COC)[C@@H](O[C@@H]4O[C@H](C)[C@H](OC)[C@H](O[C@H]5C[C@@]6(C)O[C@@]7(C[C@@H](O)[C@H](O[C@H]8C[C@@H](O)[C@H](OC(=O)c9c(C)c(Cl)c(O)c(Cl)c9OC)[C@@H](C)O8)[C@@H](C)O7)O[C@]6([H])[C@@H](C)O5)[C@H]4O)[C@H](O)[C@@H]3OC)[C@H](OC(C)=O)[C@]1([H])O[C@]1(O[C@H](C)[C@](O)([C@@H]3OCO[C@@H]13)C(C)=O)O2 Reaxys:6495698|PMID:14346980|CAS:73240-30-9|PMID:8252527 chebi_ontology owl:Class CHEBI:134508 biolink:NamedThing asparagoside F A spirostanyl glycoside that is sarsasapogenin in which the hydroxy hydrogen at position 3 has been replaced by a beta-D-glucopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranosyl moiety. It is isolated from Asparagus officinalis. chebi589dcat7 sarsasapogenin 3-O-{beta-D-glucopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside}|(25S)-5beta-spirostan-3beta-yl beta-D-glucopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside 0 C50H82O22 InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-47-40(62)43(71-45-38(60)35(57)34(56)29(15-51)66-45)42(31(17-53)68-47)70-46-39(61)36(58)41(30(16-52)67-46)69-44-37(59)33(55)27(54)19-63-44/h20-47,51-62H,5-19H2,1-4H3/t20-,21-,22+,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35-,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,47+,48-,49-,50+/m0/s1 JGMVGSROWHLFSW-QDHKAWJGSA-N 1035.175 1034.52977 [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]2C[C@@]3([C@](CC2)([C@]4(CC[C@]5([C@]([C@@]4(CC3)[H])(C[C@]6([C@@]5([C@@H]([C@]7(O6)CC[C@@H](CO7)C)C)[H])[H])[H])C)[H])C)[H])CO)O[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)CO)O[C@@H]%10O[C@@H]([C@H]([C@@H]([C@H]%10O)O)O)CO HMDB:HMDB0029321 chebi_ontology owl:Class CHEBI:71341 biolink:NamedThing beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc A branched amino trisaccharide comprising an N -acetyl-alpha-D-galactosamine residue at the reducing end, to which are (1->3)- and (1->6)-linked two N -acetyl-alpha-D-glucosamine residues. chebi589dcat7 GlcNAcbeta1-6(GlcNAcbeta1-3)GalNAcalpha|2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-alpha-D-galactopyranose|GlcNAcb1-3(GlcNAcb1-6)GalNAca|GlcNAcb1-6(GlcNAcb1-3)GalNAca|GlcNAcbeta1-3(GlcNAcbeta1-6)GalNAcalpha|WURCS=2.0/2,3,2/[a2112h-1a_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O]/1-2-2/a3-b1_a6-c1|beta-D-GlcNAc-(1->3)-[beta-D-GlcNAc-(1->6)]-alpha-D-GalNAc|N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-N-acetyl-alpha-D-galactosamine 0 C24H41N3O16 InChI=1S/C24H41N3O16/c1-7(30)25-13-19(36)16(33)10(4-28)41-23(13)39-6-12-18(35)21(15(22(38)40-12)27-9(3)32)43-24-14(26-8(2)31)20(37)17(34)11(5-29)42-24/h10-24,28-29,33-38H,4-6H2,1-3H3,(H,25,30)(H,26,31)(H,27,32)/t10-,11-,12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22+,23-,24+/m1/s1 FFROIQJZYHNABU-RFRVBBKJSA-N 627.59280 627.24868 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O PMID:19443021|PMID:31537530|PMID:25568069|GlyGen:G00037MO|GlyTouCan:G00037MO chebi_ontology owl:Class CHEBI:74889 biolink:NamedThing 1-dodecylguanidine acetate An acetate salt resulting from the reaction of equimolar amounts of 1-dodecylguanidine and acetic acid. It is used as a fungicide to control black spot and foliar diseases on apples, pears, peaches, nectarines and strawberries. chebi589dcat7 n-dodecylguanidine acetate|laurylguanidine acetate|dodine acetate|N-Dodecylguanidineacetat|n-dodecylguanidinium acetate|dodine|n-dodecylguanidine monoacetate|aceto de N-dodecilguanidina|1-dodecylguanidinium acetate|dodecylguanidine acetate|n-dodecylguanidinium monoacetate|1-dodecylguanidine acetate|dodecylguanidine monoacetate|amino(dodecylamino)methaniminium acetate|(dodecylamino)(imino)methanaminium acetate 0 C15H33N3O2 InChI=1S/C13H29N3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;1-2(3)4/h2-12H2,1H3,(H4,14,15,16);1H3,(H,3,4) YIKWKLYQRFRGPM-UHFFFAOYSA-N 287.44140 287.25728 CC(O)=O.CCCCCCCCCCCCNC(N)=N Patent:US2867562|PMID:4077947|CAS:2439-10-3|PMID:23175430|Reaxys:6546960|PMID:21391507|PMID:17617418|PMID:13761521|PMID:7464578|PMID:7356304|PMID:9397185|AGR:IND22000713|Pesticides:dodine|KEGG:C18723|PPDB:263|PMID:1381663|PMID:8229668|Patent:US2921881 chebi_ontology owl:Class CHEBI:86417 biolink:NamedThing aliphatic nitrogen antifungal agent Organonitrogen compounds containing an aliphatic nitrogen that have significant antifungal properties. chebi589dcat7 aliphatic nitrogen antifungal agents chebi_ontology owl:Class CHEBI:152355 biolink:NamedThing N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-Acetamido-5-[(2S,3S,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-hydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide chebi589dcat7 Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[Fuc(a1-3)GlcNAc(b1-2)Man(a1-6)][GlcNAc(b1-4)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc|WURCS=2.0/6,11,10/[a2122h-1x_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][a1221m-1a_1-5]/1-2-3-4-2-5-2-4-2-6-6/a4-b1_a6-k1_b4-c1_c3-d1_c4-g1_c6-h1_d2-e1_e4-f1_h2-i1_i3-j1|beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-alpha-D-manno-hexopyranosyl-(1->3)-[6-deoxy-alpha-L-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-alpha-D-manno-hexopyranosyl-(1->6)][2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)]-beta-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-[6-deoxy-alpha-L-galacto-hexopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-gluco-hexopyranose 0 C76H127N5O54 InChI=1S/C76H127N5O54/c1-17-38(94)49(105)54(110)71(117-17)115-15-31-60(46(102)33(66(114)119-31)77-19(3)89)128-68-35(79-21(5)91)47(103)59(30(14-88)125-68)130-74-57(113)63(133-76-65(53(109)43(99)27(11-85)124-76)135-69-36(80-22(6)92)48(104)58(29(13-87)126-69)129-73-56(112)51(107)41(97)25(9-83)122-73)61(131-67-34(78-20(4)90)45(101)40(96)24(8-82)120-67)32(127-74)16-116-75-64(52(108)42(98)26(10-84)123-75)134-70-37(81-23(7)93)62(44(100)28(12-86)121-70)132-72-55(111)50(106)39(95)18(2)118-72/h17-18,24-76,82-88,94-114H,8-16H2,1-7H3,(H,77,89)(H,78,90)(H,79,91)(H,80,92)(H,81,93)/t17-,18-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36-,37+,38+,39+,40+,41-,42+,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-,53-,54-,55-,56+,57-,58+,59+,60+,61+,62+,63+,64-,65-,66?,67-,68-,69-,70-,71+,72-,73-,74-,75-,76+/m0/s1 CSEJTBVSXZITJI-PQZBWXPNSA-N 1974.833 1973.73454 O1[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)[C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@@H]4NC(=O)C)CO)CO)[C@H](O)[C@@H]1O[C@H]6[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]6CO)O[C@H]7[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]7CO[C@@H]8O[C@H]([C@@H](O)[C@@H](O)[C@@H]8O)C)O)CO[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O[C@@H]%10O[C@@H]([C@@H](O)[C@H](O[C@@H]%11O[C@H]([C@@H](O)[C@@H](O)[C@@H]%11O)C)[C@H]%10NC(=O)C)CO)CO GlyTouCan:G61519GA|GlyGen:G61519GA chebi_ontology owl:Class CHEBI:150348 biolink:NamedThing (2R,4S,5R,6R)-5-Acetamido-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid chebi589dcat7 WURCS=2.0/5,6,5/[h2112h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-3-5/a3-b1_a6-f2_b3-c1_b4-d1_d2-e1 0 C45H77N3O32 InChI=1S/C45H77N3O32/c1-12-25(59)30(64)33(67)41(72-12)78-38-24(48-16(5)55)40(75-22(10-52)36(38)77-43-39(32(66)29(63)21(9-51)74-43)79-42-34(68)31(65)26(60)13(2)73-42)76-35(17(7-49)46-14(3)53)28(62)20(58)11-71-45(44(69)70)6-18(56)23(47-15(4)54)37(80-45)27(61)19(57)8-50/h12-13,17-43,49-52,56-68H,6-11H2,1-5H3,(H,46,53)(H,47,54)(H,48,55)(H,69,70)/t12-,13-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36+,37+,38+,39+,40-,41-,42-,43-,45+/m0/s1 XIXUUXUECOLXEQ-HTAURZAESA-N 1172.100 1171.44902 O([C@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@@H]([C@@H](O)[C@H](O)CO[C@]3(O[C@H]([C@H](NC(=O)C)[C@@H](O)C3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H](NC(=O)C)CO)[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO GlyGen:G41227XH|GlyTouCan:G41227XH chebi_ontology owl:Class CHEBI:78900 biolink:NamedThing trypan blue sulfonic acid An aminonaphthalenesulfonic acid that is the free acid form of trypan blue dye. chebi589dcat7 3,3'-[(3,3'-dimethylbiphenyl-4,4'-diyl)didiazene-2,1-diyl]bis(5-amino-4-hydroxynaphthalene-2,7-disulfonic acid)|Trypan blue free acid|trypan blue acid 0 C34H28N6O14S4 InChI=1S/C34H28N6O14S4/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-37+,40-38+ ZBNARPCCDMHDDV-HVMBLDELSA-N 872.87800 872.05463 Cc1cc(ccc1\N=N\c1c(O)c2c(N)cc(cc2cc1S(O)(=O)=O)S(O)(=O)=O)-c1ccc(\N=N\c2c(O)c3c(N)cc(cc3cc2S(O)(=O)=O)S(O)(=O)=O)c(C)c1 Drug_Central:4608|CAS:2538-83-2|Wikipedia:Trypan_blue chebi_ontology owl:Class CHEBI:22682 biolink:NamedThing azobenzenes Any member of the wide class of molecules that share the core azobenzene structure, comprising two phenyl rings linked by a N=N double bond, which may have different functional groups extending from the rings. chebi589dcat7 azobenzenes chebi_ontology owl:Class CHEBI:99413 biolink:NamedThing 2-[(1S,3S,4aS,9aR)-6-[[(cyclohexylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide chebi589dcat7 0 C24H35N3O5 InChI=1S/C24H35N3O5/c1-2-10-25-22(29)13-17-12-19-18-11-16(27-24(30)26-15-6-4-3-5-7-15)8-9-20(18)32-23(19)21(14-28)31-17/h8-9,11,15,17,19,21,23,28H,2-7,10,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t17-,19-,21-,23+/m0/s1 ALHQUDNRSCILRO-RAKJYXHLSA-N 445.553 445.25767 CCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4CCCCC4 LINCS:LSM-10792 chebi_ontology owl:Class CHEBI:97779 biolink:NamedThing N-[(2R,4aS,12aR)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide chebi589dcat7 0 C29H41N3O6 InChI=1S/C29H41N3O6/c1-32-24-9-8-22(16-27(33)30-17-19-5-3-2-4-6-19)38-26(24)18-37-25-10-7-21(15-23(25)29(32)35)31-28(34)20-11-13-36-14-12-20/h7,10,15,19-20,22,24,26H,2-6,8-9,11-14,16-18H2,1H3,(H,30,33)(H,31,34)/t22-,24+,26+/m1/s1 JZXYXAGICCVVHG-CWDLOFLHSA-N 527.653 527.29954 CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NCC5CCCCC5 LINCS:LSM-9158 chebi_ontology owl:Class CHEBI:65466 biolink:NamedThing batzelladine A A carboxylic ester obtained by the formal condensation of (2aS,3S,4R,7R,8aS)-4-methyl-7-nonyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylic acid with the hydroxy group of 4-carbamimidamidobutyl (3R)-3-(9-hydroxynonyl)-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidine-4-carboxylate. Isolated from a bright red Caribbean sponge, Batzella, it has potential anti-HIV activity. chebi589dcat7 9-{(3R)-4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidin-3-yl}nonyl (2aS,3S,4R,7R,8aS)-4-methyl-7-nonyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylate 0 C42H73N9O4 InChI=1S/C42H73N9O4/c1-3-4-5-6-8-11-14-20-31-29-32-23-24-35-36(30(2)47-42(48-31)51(32)35)38(52)54-27-17-13-10-7-9-12-15-21-33-37(34-22-19-26-50(34)41(45)49-33)39(53)55-28-18-16-25-46-40(43)44/h30-33,35-36H,3-29H2,1-2H3,(H2,45,49)(H,47,48)(H4,43,44,46)/t30-,31-,32+,33-,35+,36+/m1/s1 WZGMBJKFYVONHF-LJQXCJTBSA-N 768.08690 767.57855 [H][C@]12CC[C@@]3([H])[C@H]([C@@H](C)N=C(N[C@H](CCCCCCCCC)C1)N23)C(=O)OCCCCCCCCC[C@H]1NC(=N)N2CCCC2=C1C(=O)OCCCCNC(N)=N PMID:11388864|CAS:147664-18-4 chebi_ontology owl:Class CHEBI:103297 biolink:NamedThing LSM-14641 chebi589dcat7 0 C25H37N5O4 InChI=1S/C25H37N5O4/c1-4-7-17-8-9-20-21-18(14-29(20)24(17)33)19(15-31)22(30(21)25(34)27-16(2)3)23(32)26-10-13-28-11-5-6-12-28/h4,7-9,16,18-19,21-22,31H,5-6,10-15H2,1-3H3,(H,26,32)(H,27,34)/t18-,19-,21+,22-/m1/s1 PNJNHSHUQBINAQ-KRXUUXHPSA-N 471.593 471.28455 CC=CC1=CC=C2[C@@H]3[C@H](CN2C1=O)[C@H]([C@@H](N3C(=O)NC(C)C)C(=O)NCCN4CCCC4)CO LINCS:LSM-14641 chebi_ontology owl:Class CHEBI:132641 biolink:NamedThing chasmanine A diterpene alkaloid with formula C25H41NO6 that is isolated from several Aconitum species. chebi589dcat7 20-ethyl-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diol|(1alpha,6alpha,14alpha,16beta)-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-8,14-diol|Toroko base II 0 C25H41NO6 InChI=1S/C25H41NO6/c1-6-26-11-23(12-29-2)8-7-16(31-4)25-14-9-13-15(30-3)10-24(28,17(14)19(13)27)18(22(25)26)20(32-5)21(23)25/h13-22,27-28H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19+,20+,21-,22?,23+,24-,25+/m1/s1 DBODJJZRZFZBBD-RIVIBFSZSA-N 451.597 451.29339 [C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)C5)([H])[C@@H]6O)[H])[H])O)[H])CC)(COC)CC[C@@H]3OC)[H] CBA:300080|Reaxys:50490|Patent:CN101037412|CBA:337598|CBA:331924|CBA:337610|CBA:266313|PMID:22628040|CBA:321709|CBA:364496|CBA:377474|CAS:5066-78-4|CBA:377646|PMID:19894536|PMID:10978212|Reaxys:7945618|CBA:335013|PMID:22530673|PMID:27183898|Pubchem:20055812|PMID:17401992|PMID:21417277|Reaxys:9454564|PMID:12736463|KNApSAcK:C00028038 chebi_ontology owl:Class CHEBI:167839 biolink:NamedThing 6-O-methylscutellarin chebi589dcat7 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid 0 C22H20O12 InChI=1S/C22H20O12/c1-31-19-13(33-22-18(28)16(26)17(27)20(34-22)21(29)30)7-12-14(15(19)25)10(24)6-11(32-12)8-2-4-9(23)5-3-8/h2-7,16-18,20,22-23,25-28H,1H3,(H,29,30)/t16-,17-,18+,20-,22+/m0/s1 GVEZRDBRYNJUDQ-QSUZLTIMSA-N 476.390 476.09548 O=C1C2=C(O)C(OC)=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]3O)O)C=C2OC(=C1)C4=CC=C(O)C=C4 Chemspider:21542558 chebi_ontology owl:Class CHEBI:24302 biolink:NamedThing glucosiduronic acid Any substance produced by linking glucuronic acid to another substance via a glycosidic bond. chebi589dcat7 glucuronide|glucosiduronic acids chebi_ontology owl:Class CHEBI:61306 biolink:NamedThing alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-D-Manp A linear mannotriose consisting of three D-mannose units joined by alpha-(1->3)- and alpha-(1->2)-linkages chebi589dcat7 alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose|(Man)3|WURCS=2.0/2,3,2/[a1122h-1x_1-5][a1122h-1a_1-5]/1-2-2/a2-b1_b3-c1|Manalpha1->3Manalpha1->2Man|alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-D-Man|alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->2)-D-mannose 0 C18H32O16 InChI=1S/C18H32O16/c19-1-4-8(23)11(26)15(16(29)30-4)34-18-13(28)14(9(24)6(3-21)32-18)33-17-12(27)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16?,17-,18-/m1/s1 LHAOFBCHXGZGOR-CCFXQEQMSA-N 504.43710 504.16903 OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O PMID:18047546|GlyTouCan:G80699WY|PMID:8898075|GlyGen:G80699WY|KEGG:G01079|Reaxys:7837762 chebi_ontology owl:Class CHEBI:146181 biolink:NamedThing mannotriose Any trisaccharide composed of 3 mannose moieties. chebi589dcat7 chebi_ontology owl:Class CHEBI:93072 biolink:NamedThing N-(2,4-dimethylphenyl)-N'-(2-furanylmethylideneamino)butanediamide chebi589dcat7 0 C17H19N3O3 InChI=1S/C17H19N3O3/c1-12-5-6-15(13(2)10-12)19-16(21)7-8-17(22)20-18-11-14-4-3-9-23-14/h3-6,9-11H,7-8H2,1-2H3,(H,19,21)(H,20,22) CSEQFIHKUHSYPC-UHFFFAOYSA-N 313.352 313.14264 CC1=CC(=C(C=C1)NC(=O)CCC(=O)NN=CC2=CC=CO2)C LINCS:LSM-3363 chebi_ontology owl:Class CHEBI:13248 biolink:NamedThing anilide Any aromatic amide obtained by acylation of aniline. chebi589dcat7 N-phenyl amide|an anilide|N-phenyl amides 0 C7H6NOR 120.12860 120.04494 [*]C(=O)Nc1ccccc1 PMID:23535982|PMID:23968552|PMID:24273122|PMID:6205897|KEGG:C01402 chebi_ontology owl:Class CHEBI:153457 biolink:NamedThing [(2S,3R,4R,5S,6R)-3-Acetamido-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate chebi589dcat7 GalNAc3S(b1-4)GlcNAc(b1-2)Man(a1-3)[Gal(b1-4)GlcNAc(b1-2)Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]b-GlcNAc|WURCS=2.0/6,10,9/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5_2*NCC/3=O_3*OSO/3=O/3=O][a2112h-1b_1-5][a1221m-1a_1-5]/1-1-2-3-1-4-3-1-5-6/a4-b1_a6-j1_b4-c1_c3-d1_c6-g1_d2-e1_e4-f1_g2-h1_h4-i1|2-acetamido-2-deoxy-3-O-sulfo-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-alpha-D-manno-hexopyranosyl-(1->3)-[beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-alpha-D-manno-hexopyranosyl-(1->6)]-beta-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-[6-deoxy-alpha-L-galacto-hexopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-gluco-hexopyranose 0 C70H117N5O53S InChI=1S/C70H117N5O53S/c1-16-36(88)46(98)50(102)66(111-16)109-15-30-56(42(94)31(61(105)112-30)71-17(2)83)122-62-32(72-18(3)84)44(96)55(28(13-82)117-62)124-68-52(104)58(41(93)29(120-68)14-110-69-59(48(100)38(90)23(8-77)115-69)126-63-34(74-20(5)86)45(97)54(27(12-81)119-63)123-67-51(103)47(99)37(89)22(7-76)114-67)125-70-60(49(101)39(91)24(9-78)116-70)127-64-33(73-19(4)85)43(95)53(26(11-80)118-64)121-65-35(75-21(6)87)57(128-129(106,107)108)40(92)25(10-79)113-65/h16,22-70,76-82,88-105H,7-15H2,1-6H3,(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,75,87)(H,106,107,108)/t16-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37-,38+,39+,40-,41+,42+,43+,44+,45+,46+,47-,48-,49-,50-,51+,52-,53+,54+,55+,56+,57+,58-,59-,60-,61+,62-,63-,64-,65-,66+,67-,68-,69-,70+/m0/s1 ORSICAKROXIDKZ-QCTIIVRESA-N 1908.750 1907.63344 S(O[C@@H]1[C@@H](NC(=O)C)[C@H](O[C@H]2[C@H](O)[C@H](NC(=O)C)[C@H](O[C@@H]3[C@@H](O[C@@H]4[C@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]6CO[C@@H]7O[C@H]([C@@H](O)[C@@H](O)[C@@H]7O)C)O)O[C@@H]([C@H]4O)CO[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@@H]9O[C@@H]([C@@H](O[C@@H]%10O[C@@H]([C@H](O)[C@H](O)[C@H]%10O)CO)[C@H](O)[C@H]9NC(=O)C)CO)CO)O[C@@H]([C@@H](O)[C@@H]3O)CO)O[C@@H]2CO)O[C@@H]([C@@H]1O)CO)(O)(=O)=O GlyTouCan:G70374KJ|GlyGen:G70374KJ chebi_ontology owl:Class CHEBI:161795 biolink:NamedThing Cys-Tyr-Gly chebi589dcat7 2-[[(2S)-2-[[(2R)-2-amino-3-sulanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid 0 C14H19N3O5S InChI=1S/C14H19N3O5S/c15-10(7-23)13(21)17-11(14(22)16-6-12(19)20)5-8-1-3-9(18)4-2-8/h1-4,10-11,18,23H,5-7,15H2,(H,16,22)(H,17,21)(H,19,20)/t10-,11-/m0/s1 BOMGEMDZTNZESV-QWRGUYRKSA-N 341.380 341.10454 SC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(O)=O chebi_ontology owl:Class CHEBI:68222 biolink:NamedThing aspergillusone B A member of the class of xanthones that is methyl (1R)-2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 1, 2 and 8, a hydroxymethyl group at position 6 and an oxo group at position 9. It has been isolated from the sea fan derived fungus Aspergillus sydowii. chebi589dcat7 rel-methyl (1R,2R)-1,2,8-trihydroxy-6-(hydroxymethyl)-9-oxo-2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate 0 C16H16O8 InChI=1S/C16H16O8/c1-23-15(21)16(22)11(19)3-2-9-13(16)14(20)12-8(18)4-7(6-17)5-10(12)24-9/h4-5,11,17-19,22H,2-3,6H2,1H3/t11-,16+/m1/s1 JYINNDQRROYTKO-BZNIZROVSA-N 336.29340 336.08452 COC(=O)[C@]1(O)[C@H](O)CCc2oc3cc(CO)cc(O)c3c(=O)c12 Reaxys:21708359|PMID:21718031 chebi_ontology owl:Class CHEBI:33857 biolink:NamedThing aromatic primary alcohol Any primary alcohol in which the alcoholic hydroxy group is attached to a carbon which is itself bonded to an aromatic ring. chebi589dcat7 an aromatic primary alcohol|aromatic primary alcohols|Aromatic primary alcohol 0 CH3OR 31.034 31.01839 *C(O)([H])[H] CHEBI:22628|CHEBI:13823|CHEBI:2838 KEGG:C03485 chebi_ontology owl:Class CHEBI:42198 biolink:NamedThing 1-{2-deoxy-3,5-O-[phenyl(phosphono)methylidene]-beta-L-threo-pentofuranosyl}thymine chebi589dcat7 chebi_ontology owl:Class CHEBI:19255 biolink:NamedThing pyrimidine 2'-deoxyribonucleoside chebi589dcat7 pyrimidine 2'-deoxyribonucleosides chebi_ontology owl:Class CHEBI:89447 biolink:NamedThing PC(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z)) chebi589dcat7 Phosphatidylcholine(18:3/20:3)|GPCho(18:3/20:3)|Lecithin|PC(18:3/20:3)|PC(18:3n3/20:3n6)|Phosphatidylcholine(38:6)|PC(38:6)|Phosphatidylcholine(18:3w3/20:3w6)|(2-{[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium|GPCho(18:3w3/20:3w6)|GPCho(38:6)|PC aa C38:6|PC(18:3w3/20:3w6)|1-a-Linolenoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphocholine|1-alpha-Linolenoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphocholine|Phosphatidylcholine(18:3n3/20:3n6)|GPCho(18:3n3/20:3n6) 0 C46H80NO8P InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-22,24-25,27,44H,6-8,10,12-13,18-19,23,26,28-43H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,24-21-,27-25-/t44-/m1/s1 WZLXKZRHVGVNTE-NYMMKBANSA-N 806.105 805.56216 C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C PMID:24023812|MetaCyc:PHOSPHATIDYLCHOLINE|HMDB:HMDB0008212|Wikipedia:Lecithin chebi_ontology owl:Class CHEBI:122318 biolink:NamedThing N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,5S,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetamide chebi589dcat7 0 C22H25FN2O7S InChI=1S/C22H25FN2O7S/c23-15-2-1-3-17(9-15)33(28,29)25-18-6-5-16(32-21(18)12-26)10-22(27)24-11-14-4-7-19-20(8-14)31-13-30-19/h1-4,7-9,16,18,21,25-26H,5-6,10-13H2,(H,24,27)/t16-,18+,21-/m1/s1 NHCHTYGGSDNPNS-PLMTUMEDSA-N 480.508 480.13665 C1C[C@@H]([C@H](O[C@H]1CC(=O)NCC2=CC3=C(C=C2)OCO3)CO)NS(=O)(=O)C4=CC=CC(=C4)F LINCS:LSM-33761 chebi_ontology owl:Class CHEBI:101072 biolink:NamedThing 2-[(2R,4aS,12aR)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester chebi589dcat7 0 C23H26N2O6S InChI=1S/C23H26N2O6S/c1-25-18-7-6-15(11-22(27)29-2)31-20(18)13-30-19-8-5-14(10-17(19)23(25)28)24-21(26)12-16-4-3-9-32-16/h3-5,8-10,15,18,20H,6-7,11-13H2,1-2H3,(H,24,26)/t15-,18+,20+/m1/s1 VIAXYKVUXVILCJ-BPAFIMBUSA-N 458.529 458.15116 CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)OC LINCS:LSM-12444 chebi_ontology owl:Class CHEBI:36213 biolink:NamedThing (S)-2-hydroxylauric acid The (S)-enantiomer of 2-hydroxylauric acid. chebi589dcat7 (S)-2-hydroxydodecylic acid|(S)-2-hydroxylaurostearic acid|(2S)-2-hydroxydodecanoic acid|(S)-2-hydroxydodecanoic acid|(S)-2-hydroxydodecoic acid|(S)-2-hydroxydoduodecylic acid 0 C12H24O3 InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m0/s1 YDZIJQXINJLRLL-NSHDSACASA-N 216.31716 216.17254 CCCCCCCCCC[C@H](O)C(O)=O chebi_ontology owl:Class CHEBI:17375 biolink:NamedThing (2S)-2-hydroxy monocarboxylic acid A 2-hydroxy monocarboxylic acid in which the carbon at position 2 has (S)-configuration. chebi589dcat7 (S)-2-Hydroxyalkanoic acid|(S)-2-Hydroxycarboxylic acid|(S)-2-Hydroxy acid|(2S)-2-hydroxy monocarboxylic acids|(S)-2-hydroxy acid|(S)-2-Hydroxymonocarboxylic acid 0 C2H3O3R 75.044 75.00822 C([C@@H](O)*)(=O)O CHEBI:18737|CHEBI:11031|CHEBI:378|CHEBI:381 chebi_ontology owl:Class CHEBI:72487 biolink:NamedThing Dnp-Gln A L-glutamine derivative that is L-glutamine substituted on the alpha-nitrogen by a 2,4-dinitrophenyl group. chebi589dcat7 N2-(2,4-Dinitrophenyl)-L-glutamine|N(2)-(2,4-dinitrophenyl)-L-glutamine|DNP-Glu 0 C11H12N4O7 InChI=1S/C11H12N4O7/c12-10(16)4-3-8(11(17)18)13-7-2-1-6(14(19)20)5-9(7)15(21)22/h1-2,5,8,13H,3-4H2,(H2,12,16)(H,17,18)/t8-/m0/s1 OLIFDVJRECUYJH-QMMMGPOBSA-N 312.23560 312.07060 NC(=O)CC[C@H](Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O PMID:22877585|CAS:1602-41-1|Patent:US2011092557|Reaxys:3122983 chebi_ontology owl:Class CHEBI:67307 biolink:NamedThing 28-deoxonimbolide A limonoid isolated from Azadirachta indica. chebi589dcat7 methyl [(2aR,5aR,6S,6aR,8R,9aR,10aS,10bR,10cS)-8-(furan-3-yl)-2a,5a,6a,7-tetramethyl-5-oxo-2a,5a,6,6a,8,9,9a,10a,10b,10c-decahydro-2H,5H-cyclopenta[d]naphtho[2,3-b:1,8-b'c']difuran-6-yl]acetate 0 C27H32O6 InChI=1S/C27H32O6/c1-14-16(15-7-9-31-12-15)10-17-21(14)27(4)18(11-20(29)30-5)26(3)19(28)6-8-25(2)13-32-22(23(25)26)24(27)33-17/h6-9,12,16-18,22-24H,10-11,13H2,1-5H3/t16-,17-,18-,22-,23+,24-,25+,26+,27-/m1/s1 CWGBIWRWBCYASK-LMHNVORZSA-N 452.53940 452.21989 COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@@H]2OC[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23 CAS:126005-94-5|PMID:9611828|PMID:21116775|PMID:2614419|Reaxys:21448575|PMID:21381696 chebi_ontology owl:Class CHEBI:68930 biolink:NamedThing yadanziolide V A quassinoid isolated from he ethanol extract of the stem of Brucea mollis. chebi589dcat7 rel-(3R,3aS,4S,5R,6R,6aR,7S,8aR,8bS)-3,5,6-trihydroxy-4-(hydroxymethyl)-7,8b-dimethyl-7-[(2R)-3-methyl-5-oxo-2,5-dihydrofuran-2-yl]decahydro-2H-cyclopenta[ij]isochromen-2-one 0 C19H26O8 InChI=1S/C19H26O8/c1-7-4-10(21)27-16(7)18(2)5-9-19(3)11(13(23)17(25)26-9)8(6-20)12(22)14(24)15(18)19/h4,8-9,11-16,20,22-24H,5-6H2,1-3H3/t8-,9-,11-,12-,13-,14+,15-,16+,18+,19+/m1/s1 JEIWLRBHCNVSAV-PLDZXSBHSA-N 382.40490 382.16277 CC1=CC(=O)OC1[C@@]1(C)C[C@H]2OC(=O)[C@H](O)[C@H]3[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1[C@@]23C PMID:22070654|Reaxys:22123614 chebi_ontology owl:Class CHEBI:112726 biolink:NamedThing 1-[[(5-hex-1-ynyl-2-furanyl)-oxomethyl]amino]-3-phenylurea chebi589dcat7 0 C18H19N3O3 InChI=1S/C18H19N3O3/c1-2-3-4-8-11-15-12-13-16(24-15)17(22)20-21-18(23)19-14-9-6-5-7-10-14/h5-7,9-10,12-13H,2-4H2,1H3,(H,20,22)(H2,19,21,23) VZMYQQFTTDQZAS-UHFFFAOYSA-N 325.362 325.14264 CCCCC#CC1=CC=C(O1)C(=O)NNC(=O)NC2=CC=CC=C2 LINCS:LSM-24136 chebi_ontology owl:Class CHEBI:37042 biolink:NamedThing purine 2'-deoxyribonucleoside 5'-triphosphate chebi589dcat7 purine 2'-deoxyribonucleoside 5'-triphosphates chebi_ontology owl:Class CHEBI:16381 biolink:NamedThing 2'-deoxyribonucleoside 5'-triphosphate chebi589dcat7 CHEBI:4426|CHEBI:37072|CHEBI:14121 chebi_ontology owl:Class CHEBI:176750 biolink:NamedThing 1,1'-[1,11-Undecanediylbis(oxy)]dibenzene chebi589dcat7 11-phenoxyundecoxybenzene 0 C23H32O2 InChI=1S/C23H32O2/c1(2-4-6-14-20-24-22-16-10-8-11-17-22)3-5-7-15-21-25-23-18-12-9-13-19-23/h8-13,16-19H,1-7,14-15,20-21H2 ZPWUBAJYGXZRQA-UHFFFAOYSA-N 340.507 340.24023 O(CCCCCCCCCCCOC1=CC=CC=C1)C2=CC=CC=C2 HMDB:HMDB0039762|Chemspider:28685662 chebi_ontology owl:Class CHEBI:37871 biolink:NamedThing (2R)-octan-2-ol chebi589dcat7 (2R)-octan-2-ol|(R)-(-)-2-octanol|(2R)-2-octanol|(R)-2-octanol|l-octan-2-ol 0 C8H18O InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m1/s1 SJWFXCIHNDVPSH-MRVPVSSYSA-N 130.22792 130.13577 CCCCCC[C@@H](C)O Gmelin:1006406|Beilstein:3647928|Beilstein:1719324|Beilstein:4349367|CAS:5978-70-1 chebi_ontology owl:Class CHEBI:37869 biolink:NamedThing octan-2-ol An octanol carrying the hydroxy group at position 2. chebi589dcat7 methylhexylcarbinol|sec-octyl alcohol|s-octyl alcohol|hexylmethylcarbinol|n-octan-2-ol|octan-2-ol|methyl hexyl carbinol|sec-caprylic alcohol|beta-octyl alcohol|2-hydroxyoctane|2-octyl alcohol|1-methyl-1-heptanol|secondary caprylic alcohol|2-octanol|1-methylheptyl alcohol|hexyl methyl carbinol 0 C8H18O InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3 SJWFXCIHNDVPSH-UHFFFAOYSA-N 130.22792 130.13577 CCCCCCC(C)O Beilstein:1719322|PMID:23918924|Wikipedia:2-Octanol|PMID:22763743|Reaxys:1719322|AGR:IND44612730|CAS:123-96-6|Gmelin:131016 chebi_ontology owl:Class CHEBI:110552 biolink:NamedThing 2,4,6-trimethyl-DL-phenylalanine A racemate composed of equimolar amounts of D- and L-2,4,6-trimethylphenylalanine chebi589dcat7 (+-)-2,4,6-trimethylphenylalanine|(2RS)-2-amino-3-(2,4,6-trimethylphenyl)propanoic acid|rac-2,4,6-trimethylphenylalanine|DL-2,4,6-trimethylphenylalanine|rac-2-amino-3-(2,4,6-trimethylphenyl)propanoic acid Reaxys:3134061 chebi_ontology owl:Class CHEBI:134007 biolink:NamedThing pelargonidin 3-O-sophoroside An anthocyanidin 3-O-sophoroside derived from pelargonidin chebi589dcat7 Pelargonidin 3-sophoroside|5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-1-ium-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside +1 C27H31O15 InChI=1S/C27H30O15/c28-8-17-19(33)21(35)23(37)26(40-17)42-25-22(36)20(34)18(9-29)41-27(25)39-16-7-13-14(32)5-12(31)6-15(13)38-24(16)10-1-3-11(30)4-2-10/h1-7,17-23,25-29,33-37H,8-9H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1 HASVPNDDKSXPGU-WGNLCONDSA-O 595.527 595.16575 O(C1=CC=2C(O)=CC(=CC2[O+]=C1C=3C=CC(=CC3)O)O)[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O[C@H]5[C@@H]([C@@H](O)[C@@H]([C@H](O5)CO)O)O)O)O CHEBI:80437 Reaxys:6556769|AGR:IND23278696|MetaCyc:CPD-7843|KEGG:C16305|HMDB:HMDB0033679|AGR:IND44750389|PMID:16968067|CAS:34365-81-6|KNApSAcK:C00006636|AGR:IND44149874 chebi_ontology owl:Class CHEBI:71509 biolink:NamedThing anthocyanidin 3-O-sophoroside Any anthocyanidin glycoside in which the glycosyl residue is beta-D-sophorosyl attached at position 3 (R groups may be H). chebi589dcat7 anthocyanidin 3-O-sophorosides|anthocyanidin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside|anthocyanidin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosides +1 C27H29O15R2 593.511 593.15065 OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2O)Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O chebi_ontology owl:Class CHEBI:83734 biolink:NamedThing sterol demethylation inhibitor A sterol biosynthesis inhibitor that acts by inhibiting the C14 demethylation step within fungal steroid biosynthesis. chebi589dcat7 sterol demethylation inhibitors chebi_ontology owl:Class CHEBI:83317 biolink:NamedThing sterol biosynthesis inhibitor Any compound that inhibits the biosynthesis of any sterol. chebi589dcat7 sterol biosynthesis inhibitors chebi_ontology owl:Class CHEBI:80244 biolink:NamedThing Urotensin II chebi589dcat7 KEGG:C16016 chebi_ontology owl:Class CHEBI:114741 biolink:NamedThing 3-[[oxo(2-quinoxalinyl)methyl]amino]benzoic acid ethyl ester chebi589dcat7 0 C18H15N3O3 InChI=1S/C18H15N3O3/c1-2-24-18(23)12-6-5-7-13(10-12)20-17(22)16-11-19-14-8-3-4-9-15(14)21-16/h3-11H,2H2,1H3,(H,20,22) MBQCDYMTQRDDJC-UHFFFAOYSA-N 321.331 321.11134 CCOC(=O)C1=CC(=CC=C1)NC(=O)C2=NC3=CC=CC=C3N=C2 LINCS:LSM-26203 chebi_ontology owl:Class CHEBI:65682 biolink:NamedThing (2S)-6-(gamma,gamma-dimethylallyl)-5,4'-dihydroxy-3'-methoxy-6'',6''-dimethylpyran[2'',3'':7,8]flavanone An extended flavonoid that consists of (2S)-flavanone substituted by hydroxy groups at positions 5 and 4', a methoxy group at position 3' , a prenyl group at position 6 and a gem-dimethylpyran ring fused across positions 7 and 8. Isolated from Lonchocarpus utilis and Lonchocarpus urucu, it acts as a NADH:ubiquinone reductase inhibitor. chebi589dcat7 (2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one 0 C26H28O6 InChI=1S/C26H28O6/c1-14(2)6-8-16-23(29)22-19(28)13-20(15-7-9-18(27)21(12-15)30-5)31-25(22)17-10-11-26(3,4)32-24(16)17/h6-7,9-12,20,27,29H,8,13H2,1-5H3/t20-/m0/s1 KCZWDIXZSAGPCD-FQEVSTJZSA-N 436.49690 436.18859 COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O)c(CC=C(C)C)c3OC(C)(C)C=Cc3c2O1 Reaxys:8293113|PMID:10075742 chebi_ontology owl:Class CHEBI:114322 biolink:NamedThing 4-[(3,4-dimethoxyphenyl)methylidene]-2-(methylthio)-5-thiazolone chebi589dcat7 0 C13H13NO3S2 InChI=1S/C13H13NO3S2/c1-16-10-5-4-8(7-11(10)17-2)6-9-12(15)19-13(14-9)18-3/h4-7H,1-3H3 MZRPHCAYDKHTAN-UHFFFAOYSA-N 295.380 295.03369 COC1=C(C=C(C=C1)C=C2C(=O)SC(=N2)SC)OC LINCS:LSM-25782 chebi_ontology owl:Class CHEBI:92980 biolink:NamedThing 2-(2-chloro-4-fluorophenoxy)-N-[5-(3,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]acetamide chebi589dcat7 0 C16H9ClF3N3O3 InChI=1S/C16H9ClF3N3O3/c17-10-6-9(18)2-4-13(10)25-7-14(24)21-16-23-22-15(26-16)8-1-3-11(19)12(20)5-8/h1-6H,7H2,(H,21,23,24) IEADXLJHWWTTJK-UHFFFAOYSA-N 383.710 383.02845 C1=CC(=C(C=C1C2=NN=C(O2)NC(=O)COC3=C(C=C(C=C3)F)Cl)F)F LINCS:LSM-3245 chebi_ontology owl:Class CHEBI:129320 biolink:NamedThing N-(2-aminophenyl)-N'-[(2S,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide chebi589dcat7 0 C35H44ClN5O7S InChI=1S/C35H44ClN5O7S/c1-23-20-41(24(2)22-42)35(45)27-10-9-13-30(34(27)48-31(23)21-40(3)49(46,47)26-18-16-25(36)17-19-26)39-33(44)15-6-4-5-14-32(43)38-29-12-8-7-11-28(29)37/h7-13,16-19,23-24,31,42H,4-6,14-15,20-22,37H2,1-3H3,(H,38,43)(H,39,44)/t23-,24-,31+/m0/s1 FLULYEBPWOEKQH-ISTJGCCRSA-N 714.274 713.26500 C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO LINCS:LSM-40871 chebi_ontology owl:Class CHEBI:82400 biolink:NamedThing Benzo[a]fluoranthene chebi589dcat7 0 C20H12 InChI=1S/C20H12/c1-2-8-15-13(6-1)12-14-7-5-11-17-16-9-3-4-10-18(16)20(15)19(14)17/h1-12H OQDXASJSCOTNQS-UHFFFAOYSA-N 252.30930 252.09390 c1ccc-2c(c1)-c1cccc3cc4ccccc4c-2c13 CAS:203-33-8|KEGG:C19341 chebi_ontology owl:Class CHEBI:46955 biolink:NamedThing anthracenes Compounds containing an anthracene skeleton. chebi589dcat7 chebi_ontology owl:Class CHEBI:121320 biolink:NamedThing 2-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-thiazolidinone chebi589dcat7 0 C18H19NO4S InChI=1S/C18H19NO4S/c1-21-13-9-7-12(8-10-13)19-16(20)11-24-18(19)14-5-4-6-15(22-2)17(14)23-3/h4-10,18H,11H2,1-3H3 AAKUGLDBNILBQK-UHFFFAOYSA-N 345.415 345.10348 COC1=CC=C(C=C1)N2C(SCC2=O)C3=C(C(=CC=C3)OC)OC LINCS:LSM-32763 chebi_ontology owl:Class CHEBI:51681 biolink:NamedThing dimethoxybenzene Any methoxybenzene that consists of a benzene skeleton substituted with two methoxy groups and its derivatives. chebi589dcat7 dimethoxybenzenes chebi_ontology owl:Class CHEBI:87189 biolink:NamedThing woodstain scarlet An organic sodium salt that is the disodium salt of 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonic acid. Occasionally used for the demonstration of muscle fibres in conjunction with, or as a replacement for, acid fuchsin. chebi589dcat7 C.I. Acid Red 73, disodium salt|crocein scarlet MOO|disodium 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonate|C.I. Acid Red 73|crocein scarlet 3B|acid red 73|brilliant crocein MOO|C.I. 27290 0 C22H14N4Na2O7S2 InChI=1S/C22H16N4O7S2.2Na/c27-19-11-6-14-12-18(34(28,29)30)13-20(35(31,32)33)21(14)22(19)26-25-17-9-7-16(8-10-17)24-23-15-4-2-1-3-5-15;;/h1-13,27H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2 PEAGNRWWSMMRPZ-UHFFFAOYSA-L 556.47900 556.00993 [Na+].[Na+].Oc1ccc2cc(cc(c2c1N=Nc1ccc(cc1)N=Nc1ccccc1)S([O-])(=O)=O)S([O-])(=O)=O PMID:90405|CAS:5413-75-2|Reaxys:8032521|PMID:19773116 chebi_ontology owl:Class CHEBI:30236 biolink:NamedThing difluorine chebi589dcat7 fluorine|F2|difluorine|bifluoriden 0 F2 InChI=1S/F2/c1-2 PXGOKWXKJXAPGV-UHFFFAOYSA-N 37.99681 37.99681 FF Gmelin:544|CAS:7782-41-4 chebi_ontology owl:Class CHEBI:36890 biolink:NamedThing diatomic fluorine chebi589dcat7 0 F2 37.997 37.99681 chebi_ontology owl:Class CHEBI:65406 biolink:NamedThing ancistrotanzanine A An isoquinoline alkaloid that is (3S)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline substituted by a 1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl group at position 5. It is isolated from the leaves of Ancistrocladus tanzaniensis and exhibits antiplasmodial, antileishmanial and antitrypanocidal activities. chebi589dcat7 2-[(3S)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-5-yl]-8-methoxy-3-methylnaphthalen-1-ol 0 C25H27NO4 InChI=1S/C25H27NO4/c1-13-10-16-8-7-9-18(28-4)23(16)25(27)21(13)24-17-11-14(2)26-15(3)22(17)19(29-5)12-20(24)30-6/h7-10,12,14,27H,11H2,1-6H3/t14-/m0/s1 QGIHYQPVZRSTNP-AWEZNQCLSA-N 405.48620 405.19401 COc1cc(OC)c(c2C[C@H](C)N=C(C)c12)-c1c(C)cc2cccc(OC)c2c1O PMID:14510589|PMID:15165131|PMID:12889879|Reaxys:9816658 chebi_ontology owl:Class CHEBI:48851 biolink:NamedThing methoxynaphthalene Any alkyloxynaphthalene bearing one or more methoxy substituents. chebi589dcat7 chebi_ontology owl:Class CHEBI:26302 biolink:NamedThing propenoyl-CoA chebi589dcat7 chebi_ontology owl:Class CHEBI:17984 biolink:NamedThing acyl-CoA A thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any carboxylic acid. chebi589dcat7 Acyl coenzyme A|Acyl-CoA 0 C22H35N7O17P3SR 794.53600 794.10230 CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O CHEBI:13727|CHEBI:22223|CHEBI:2455|CHEBI:13802 KEGG:C00040|PMID:11524729|PMID:21541677|PMID:21514367|PMID:16495773|PMID:11264983|CAS:9029-97-4 chebi_ontology owl:Class CHEBI:66816 biolink:NamedThing ochrocarpin F chebi589dcat7 8,9-dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxobutyl)-4-(1S-acetoxypropyl)-2H-furo[2',3':5,6]benzo[1,2-b]pyran-2-one|(1S)-1-{5-hydroxy-8-(2-hydroxypropan-2-yl)-6-[(2S)-2-methylbutanoyl]-2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-4-yl}propyl acetate 0 C24H30O8 InChI=1S/C24H30O8/c1-7-11(3)20(27)19-21(28)18-13(15(8-2)30-12(4)25)10-17(26)32-22(18)14-9-16(24(5,6)29)31-23(14)19/h10-11,15-16,28-29H,7-9H2,1-6H3/t11-,15-,16?/m0/s1 VBJCSMQHVABALD-QUJPKXGGSA-N 446.49020 446.19407 CC[C@H](C)C(=O)c1c(O)c2c(cc(=O)oc2c2CC(Oc12)C(C)(C)O)[C@H](CC)OC(C)=O Reaxys:9307643|PMID:12141854 chebi_ontology owl:Class CHEBI:103492 biolink:NamedThing 4-(dimethylamino)-N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide chebi589dcat7 0 C32H55N5O6 InChI=1S/C32H55N5O6/c1-22(2)33-32(41)36(8)20-29-23(3)19-37(24(4)21-38)31(40)27-18-26(34-30(39)13-11-16-35(6)7)14-15-28(27)43-25(5)12-9-10-17-42-29/h14-15,18,22-25,29,38H,9-13,16-17,19-21H2,1-8H3,(H,33,41)(H,34,39)/t23-,24-,25+,29-/m0/s1 SUHZFPHQAJGSMY-VYUAFQCHSA-N 605.810 605.41523 C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C LINCS:LSM-14836 chebi_ontology owl:Class CHEBI:132096 biolink:NamedThing sodium methoxyacetate An organic sodium salt comprising equal numbers of sodium and methoxyacetate ions. chebi589dcat7 Methoxyacetic acid sodium salt|sodium methoxyacetate 0 C3H5NaO3 InChI=1S/C3H6O3.Na/c1-6-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1 CEWQOBFWNPUNRO-UHFFFAOYSA-M 112.060 112.01364 C(=O)([O-])COC.[Na+] PMID:1427353|CAS:50402-70-5|Reaxys:3704466 chebi_ontology owl:Class CHEBI:75467 biolink:NamedThing 6-O-sinapoylhexose An O-acyl carbohydrate that consists of any hexose substituted at position 6 by a sinapoyl group. chebi589dcat7 chebi_ontology owl:Class CHEBI:95344 biolink:NamedThing LSM-6713 chebi589dcat7 0 C19H30OS InChI=1S/C19H30OS/c1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2/h11-17,20H,3-10H2,1-2H3 OBMLHUPNRURLOK-UHFFFAOYSA-N 306.508 306.20174 CC12CCC3C(C1CCC2O)CCC4C3(CC5C(C4)S5)C LINCS:LSM-6713 chebi_ontology owl:Class CHEBI:69555 biolink:NamedThing egonolbutanoate A butanoate ester of egonol isolated from the fruits of Styrax agrestis. chebi589dcat7 5-(3-butanoyloxypropyl)-7-methoxy-2-(3,4-methylenedioxyphenyl)benzofuran|3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl butanoate 0 C23H24O6 InChI=1S/C23H24O6/c1-3-5-22(24)26-9-4-6-15-10-17-13-19(29-23(17)21(11-15)25-2)16-7-8-18-20(12-16)28-14-27-18/h7-8,10-13H,3-6,9,14H2,1-2H3 ZIUFRHWVDXFFEI-UHFFFAOYSA-N 396.43310 396.15729 CCCC(=O)OCCCc1cc(OC)c2oc(cc2c1)-c1ccc2OCOc2c1 PMID:21939219|Reaxys:10384634 chebi_ontology owl:Class CHEBI:69608 biolink:NamedThing clethroidoside H A triterpenoid saponin that is (2alpha,3beta,21beta)-ursa-9(11),12-diene-2,3,21,30-tetrol attached to beta-D-glucopyranosyl residues at positions 21 and 30 respectively via glycosidic linkages. It has been isolated from the aerial parts of Lysimachia clethroides. chebi589dcat7 (2alpha,3beta,21beta)-21-(beta-D-glucopyranosyloxy)-2,3-dihydroxyursa-9(11),12-dien-30-yl beta-D-glucopyranoside|1,30-di-O-beta-D-glucopyranosyl-2alpha,3beta,21beta,30-tetraahydroxyurs-9(11),12-diene 0 C42H68O14 InChI=1S/C42H68O14/c1-19-20(18-53-36-33(50)31(48)29(46)24(16-43)55-36)23(54-37-34(51)32(49)30(47)25(17-44)56-37)15-39(4)12-13-41(6)21(28(19)39)8-9-27-40(5)14-22(45)35(52)38(2,3)26(40)10-11-42(27,41)7/h8-9,19-20,22-26,28-37,43-52H,10-18H2,1-7H3/t19-,20-,22+,23-,24+,25+,26-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37+,39-,40-,41+,42+/m0/s1 JOEPYBMXSPYIEP-ZBIJTGLSSA-N 796.98090 796.46091 C[C@H]1[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C[C@]2(C)CC[C@]3(C)C(=CC=C4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]12)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O Reaxys:22007798|PMID:21928797 chebi_ontology owl:Class CHEBI:77461 biolink:NamedThing C32 phosphomycoketide A phospholipid that is the 4,8,12,16,20-pentamethylheptacosyl ester of phosphoric acid. chebi589dcat7 C32-PM|4,8,12,16,20-pentamethylheptacosyl dihydrogen phosphate|C32 PM 0 C32H67O4P InChI=1S/C32H67O4P/c1-7-8-9-10-11-17-28(2)18-12-19-29(3)20-13-21-30(4)22-14-23-31(5)24-15-25-32(6)26-16-27-36-37(33,34)35/h28-32H,7-27H2,1-6H3,(H2,33,34,35) WLNOCCJMGSEDAT-UHFFFAOYSA-N 546.84570 546.47770 CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(O)(O)=O PMID:23530121 chebi_ontology owl:Class CHEBI:16247 biolink:NamedThing phospholipid A lipid containing phosphoric acid as a mono- or di-ester. The term encompasses phosphatidic acids and phosphoglycerides. chebi589dcat7 phospholipids|Phospholipid|a phospholipid derivative CHEBI:14816|CHEBI:8150|CHEBI:26063 KEGG:C00865 chebi_ontology owl:Class CHEBI:106963 biolink:NamedThing 1-cyclohexyl-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea chebi589dcat7 0 C35H53N5O5 InChI=1S/C35H53N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,41H,5-12,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26+,27+,33+/m0/s1 NGSMHOKAGHIENU-ZJXZHUIYSA-N 623.827 623.40467 C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4 LINCS:LSM-18317 chebi_ontology owl:Class CHEBI:140925 biolink:NamedThing HS_dp08_0002 A heparan sulfate octasaccharide with sequence: GlcA-GlcNSO3-IdoA(2-OSO3)-GlcNSO3-IdoA(2-OSO3)-GlcNSO3-IdoA-aManR(6-OSO3) (aManR = 2,5-anhydro-D-mannitol). chebi589dcat7 beta-D-glucopyranuronosyl-(1->4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-alpha-L-idopyranuronosyl-(1->4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-alpha-L-idopyranuronosyl-(1->4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-alpha-L-idopyranuronosyl-(1->3)-2,5-anhydro-1-O-sulfo-D-mannitol|beta-D-GlcpA-(1-4)-alpha-D-GlcpNS-(1-4)-alpha-L-IdopA(2S)-(1-4)-alpha-D-GlcpNS-(1-4)-alpha-L-IdopA(2S)-(1-4)-alpha-D-GlcpNS-(1-4)-alpha-L-IdopA-(1-4)-D-Manf(6S)|Octasaccharide 8b 0 C48H77N3O59S6 InChI=1S/C48H77N3O59S6/c52-1-6-14(56)28(10(94-6)5-93-114(84,85)86)99-46-22(64)20(62)29(35(106-46)39(69)70)102-42-12(50-112(78,79)80)16(58)26(8(3-54)96-42)100-47-34(110-116(90,91)92)24(66)31(37(108-47)41(73)74)104-44-13(51-113(81,82)83)17(59)27(9(4-55)97-44)101-48-33(109-115(87,88)89)23(65)30(36(107-48)40(71)72)103-43-11(49-111(75,76)77)15(57)25(7(2-53)95-43)98-45-21(63)18(60)19(61)32(105-45)38(67)68/h6-37,42-66H,1-5H2,(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19+,20-,21-,22-,23+,24+,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,42-,43-,44-,45-,46-,47-,48-/m1/s1 NJVQDMZFPLSOFX-YPNFMPRKSA-N 1832.508 1831.14414 O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1C(=O)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(O)=O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(O)=O)O[C@H]6[C@@H]([C@H]([C@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(O)=O)O[C@H]8[C@@H]([C@H](O[C@@H]8COS(O)(=O)=O)CO)O)O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O GlyTouCan:G05889HU chebi_ontology owl:Class CHEBI:133219 biolink:NamedThing methyl tuberonate A methyl ester derived from tuberonic acid. chebi589dcat7 methyl {(1R,2S)-2-[(2Z)-5-hydroxypent-2-en-1-yl]-3-oxocyclopentyl}acetate 0 C13H20O4 InChI=1S/C13H20O4/c1-17-13(16)9-10-6-7-12(15)11(10)5-3-2-4-8-14/h2-3,10-11,14H,4-9H2,1H3/b3-2-/t10-,11+/m1/s1 XCZTYYQNVNLGKI-UZAOFVRNSA-N 240.296 240.13616 C(=O)(OC)C[C@@H]1[C@@H](C(CC1)=O)C/C=C\CCO Reaxys:8267807 chebi_ontology owl:Class CHEBI:139590 biolink:NamedThing primary alpha-hydroxy ketone An alpha-hydroxy ketone in which the carbonyl group and the hydroxy group are linked by a -CH2 (methylene) group. chebi589dcat7 primary alpha-hydroxyketones|primary alpha-hydroxy ketones|primary alpha-hydroxyketone|primary alpha-hydroxy-ketones|primary alpha-hydroxy-ketone 0 C2H3O2R 59.044 59.01330 *C(C(O)([H])[H])=O chebi_ontology owl:Class CHEBI:139588 biolink:NamedThing alpha-hydroxy ketone An alpha-oxyketone that has a hydroxy group as the alpha-oxy moiety. chebi589dcat7 alpha-hydroxyketone|alpha-hydroxy-ketone|alpha-hydroxy-ketones|alpha-hydroxyketones|alpha-hydroxy ketones PMID:20382022|PMID:15326516|PMID:23295224|PMID:19908854 chebi_ontology owl:Class CHEBI:28259 biolink:NamedThing (S)-3-hydroxyisobutyryl-CoA A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyisobutyric acid. chebi589dcat7 (S)-3-hydroxyisobutanoyl-CoA|3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S)-3-hydroxy-2-methylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}|(S)-3-hydroxy-2-methylpropanoyl-coenzyme A|(S)-3-hydroxy-2-methylpropionyl-coenzyme A|(S)-3-hydroxyisobutyryl-coenzyme A|(S)-3-hydroxyisobutanoyl-coenzyme A|(S)-3-Hydroxyisobutyryl-CoA 0 C25H42N7O18P3S InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,17+,18+,19-,23+/m0/s1 WWEOGFZEFHPUAM-UQCJFRAESA-N 853.625 853.15199 [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H](CO)C)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O CHEBI:18753|CHEBI:399 HMDB:HMDB0001052|PMID:17160907|KEGG:C06000 chebi_ontology owl:Class CHEBI:61902 biolink:NamedThing hydroxy fatty acyl-CoA A fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any hydroxy fatty acid. chebi589dcat7 hydroxy FA-CoA|hydroxy-FA-coenzyme A|hydroxy-fatty acyl-coenzyme A|hydroxy-fatty acyl-CoAs chebi_ontology owl:Class CHEBI:34566 biolink:NamedThing Benzo[b]fluorene chebi589dcat7 Benzo[b]fluorene|2,3-Benzofluorene 0 C17H12 InChI=1S/C17H12/c1-2-6-13-11-17-15(9-12(13)5-1)10-14-7-3-4-8-16(14)17/h1-9,11H,10H2 HAPOJKSPCGLOOD-UHFFFAOYSA-N 216.278 216.09390 C1c2ccccc2-c2cc3ccccc3cc12 KEGG:C14384|CAS:243-17-4 chebi_ontology owl:Class CHEBI:177332 biolink:NamedThing carbotetracyclic compound A carbopolyclic compound comprising of four carbocyclic rings. chebi589dcat7 carbotetracyclic compounds chebi_ontology owl:Class CHEBI:96304 biolink:NamedThing (8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one chebi589dcat7 0 C24H37N5O3 InChI=1S/C24H37N5O3/c1-18-7-9-21(10-8-18)14-27(4)15-23-19(2)13-28(20(3)16-30)24(31)6-5-11-29-22(17-32-23)12-25-26-29/h7-10,12,19-20,23,30H,5-6,11,13-17H2,1-4H3/t19-,20+,23+/m0/s1 WGPDLCVCGOLGPE-MIZPHKNDSA-N 443.583 443.28964 C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)C)[C@H](C)CO LINCS:LSM-7683 chebi_ontology owl:Class CHEBI:6917 biolink:NamedThing mexiletine hydrochloride A hydrochloride composed of equimolar amounts of mexiletine and hydrogen chloride. chebi589dcat7 Mexitil|1-(2,6-dimethylphenoxy)propan-2-amine hydrochloride|1-(2,6-dimethylphenoxy)propan-2-aminium chloride|1-(2,6-dimethylphenoxy)-2-propanamine hydrochloride|(+-)-1-methyl-2-(2,6-xylyloxy)ethylamine hydrochloride|mexiletine HCl|1-methyl-2-(2,6-xylyloxy)ethylamine hydrochloride|1-(2,6-dimethylphenoxy)-2-aminopropane hydrochloride|1-methyl-2-(2,6-xylyloxy)ethylammonium chloride 0 C11H18ClNO InChI=1S/C11H17NO.ClH/c1-8-5-4-6-9(2)11(8)13-7-10(3)12;/h4-6,10H,7,12H2,1-3H3;1H NFEIBWMZVIVJLQ-UHFFFAOYSA-N 215.72000 215.10769 [Cl-].CC([NH3+])COc1c(C)cccc1C KEGG:D00639|CAS:5370-01-4|Reaxys:4209895|DrugBank:DB00379 chebi_ontology owl:Class CHEBI:129746 biolink:NamedThing 1-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea chebi589dcat7 0 C32H49N5O6 InChI=1S/C32H49N5O6/c1-20-16-37(21(2)19-38)31(39)27-15-26(33-32(40)34-30-23(4)35-43-24(30)5)12-13-28(27)42-22(3)9-7-8-14-41-29(20)18-36(6)17-25-10-11-25/h12-13,15,20-22,25,29,38H,7-11,14,16-19H2,1-6H3,(H2,33,34,40)/t20-,21+,22-,29-/m0/s1 JVILTGOVTWEXFK-NVHIWKGNSA-N 599.763 599.36828 C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4CC4 LINCS:LSM-41297 chebi_ontology owl:Class CHEBI:169640 biolink:NamedThing Arnamiol chebi589dcat7 [4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate 0 C24H31ClO6 InChI=1S/C24H31ClO6/c1-11-18(15(27)6-16(30-5)20(11)25)22(29)31-17-9-24(4)14-8-23(2,3)7-12(14)21(28)13(10-26)19(17)24/h6,12,14,17,21,26-28H,7-10H2,1-5H3 OMAGQTXDHXASNM-UHFFFAOYSA-N 450.960 450.18092 ClC=1C(=C(C(OC2C=3C(C4C(CC(C4)(C)C)C(O)C3CO)(C2)C)=O)C(O)=CC1OC)C Chemspider:28576292|HMDB:HMDB0035062 chebi_ontology owl:Class CHEBI:73339 biolink:NamedThing methoctramine A tetramine that is N,N'-bis(6-aminohexyl)octane-1,8-diamine where the primary amino groups both carry 2-methoxybenzyl substituents. chebi589dcat7 N,N'-bis{6-[(2-methoxybenzyl)amino]hexyl}octane-1,8-diamine 0 C36H62N4O2 InChI=1S/C36H62N4O2/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3 RPMBYDYUVKEZJA-UHFFFAOYSA-N 582.90310 582.48728 COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC PMID:23597562|Reaxys:4772600 chebi_ontology owl:Class CHEBI:130212 biolink:NamedThing 4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4,4,4-trifluoro-1-oxobutyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide chebi589dcat7 0 C30H43F6N3O6 InChI=1S/C30H43F6N3O6/c1-19-16-39(20(2)18-40)28(43)23-15-22(37-26(41)10-12-29(31,32)33)8-9-24(23)45-21(3)7-5-6-14-44-25(19)17-38(4)27(42)11-13-30(34,35)36/h8-9,15,19-21,25,40H,5-7,10-14,16-18H2,1-4H3,(H,37,41)/t19-,20-,21+,25+/m1/s1 VVKQUOIOXTWGEY-HSGJQSDISA-N 655.670 655.30561 C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F LINCS:LSM-41761 chebi_ontology owl:Class CHEBI:10221 biolink:NamedThing alpha-copaene A sesquiterpene that is tricyclo[4.4.0.0(2,7)]dec-3-ene bearing an isopropyl substituent at position 8 and two methyl substituents at positions 1 and 3 (the 1S,6S,7S,8S-diastereomer). chebi589dcat7 alpha-Copaene|(1S,6S,7S,8S)-8-isopropyl-1,3-dimethyltricyclo[4.4.0.0(2,7)]dec-3-ene|8-Isopropyl-1,3-dimethyltricyclo(4.4.0.02,7)dec-3-ene|Copaene|(1S,6S,7S,8S)-1,3-dimethyl-8-(propan-2-yl)-tricyclo[4.4.0.0(2,7)]dec-3-ene|alpha-copaene 0 C15H24 InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13-,14?,15-/m0/s1 VLXDPFLIRFYIME-XIQJJJERSA-N 204.35110 204.18780 [H][C@@]12[C@@H](CC[C@]3(C)C1C(C)=CC[C@@]23[H])C(C)C KNApSAcK:C00003118|MetaCyc:CPD-8234|CAS:3856-25-5|Wikipedia:Copaene|Reaxys:8910321|KEGG:C09639 chebi_ontology owl:Class CHEBI:35189 biolink:NamedThing sesquiterpene A C15 terpene. chebi589dcat7 Sesquiterpen|sesquiterpeno|sesquiterpenes|sesquiterpenos chebi_ontology owl:Class CHEBI:87837 biolink:NamedThing ketocytochalasin A cytochalasan alkaloid found in Aspergillus clavatus. chebi589dcat7 ketocytochalasin|(3S,3aR,4S,6aS,7E,10S,12S,13E,15aS)-3-benzyl-4,5,10,12-tetramethyl-3,3a,4,6a,9,10-hexahydro-1H-cycloundeca[d]isoindole-1,11,15(2H,12H)-trione 0 C28H33NO3 InChI=1S/C28H33NO3/c1-17-9-8-12-22-15-19(3)20(4)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)24(30)14-13-18(2)26(17)31/h5-8,10-15,17-18,20,22-23,25H,9,16H2,1-4H3,(H,29,32)/b12-8+,14-13+/t17-,18-,20+,22-,23-,25-,28+/m0/s1 MZRDRLOYHFZNCS-IZVHRENNSA-N 431.576 431.24604 [H][C@]12[C@H](CC3=CC=CC=C3)NC(=O)[C@@]11[C@H](C=C(C)[C@H]2C)\C=C\C[C@H](C)C(=O)[C@@H](C)\C=C\C1=O PMID:25626143|PMID:24838010|Reaxys:27722608 chebi_ontology owl:Class CHEBI:142094 biolink:NamedThing (S)-S-adenosyl-L-methionine zwitterion An S-adenosyl-L-methionine zwitterion that has S-configuration; major species at pH 7.3. chebi589dcat7 (S,S)-AdoMet zwitterion|(S,S)-S-adenosyl-L-methionine zwitterion|(S)-S-adenosyl-L-methionine|(S,S)-AdoMet +1 C15H23N6O5S InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27-/m0/s1 MEFKEPWMEQBLKI-FCKMPRQPSA-O 399.450 399.14452 C[S@@+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C2N=CN=C3N PMID:3530324 chebi_ontology owl:Class CHEBI:59789 biolink:NamedThing S-adenosyl-L-methionine zwitterion A zwitterionic tautomer of S-adenosyl-L-methionine arising from shift of the proton from the carboxy group to the amino group. chebi589dcat7 [(3S)-3-azaniumyl-3-carboxylatopropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium|S-adenosyl-L-methionine +1 C15H23N6O5S InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1 MEFKEPWMEQBLKI-AIRLBKTGSA-O 399.44500 399.14452 C[S+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 chebi_ontology owl:Class CHEBI:155141 biolink:NamedThing N-[(3S,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-Acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide chebi589dcat7 WURCS=2.0/4,8,7/[a1122h-1x_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-2-3-4-4-4-4-4/a4-b1_b4-c1_c3-d1_c6-f1_d2-e1_f3-g1_f6-h1|Man(a1-2)Man(a1-3)[Man(a1-3)[Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)ManNAc|alpha-D-manno-hexopyranosyl-(1->2)-alpha-D-manno-hexopyranosyl-(1->3)-[alpha-D-manno-hexopyranosyl-(1->3)-[alpha-D-manno-hexopyranosyl-(1->6)]-alpha-D-manno-hexopyranosyl-(1->6)]-beta-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-D-manno-hexopyranose 0 C52H88N2O41 InChI=1S/C52H88N2O41/c1-11(61)53-21-29(69)40(17(7-59)83-45(21)80)91-46-22(54-12(2)62)30(70)41(18(8-60)88-46)92-51-39(79)43(94-52-44(34(74)26(66)16(6-58)87-52)95-50-37(77)33(73)25(65)15(5-57)86-50)28(68)20(90-51)10-82-48-38(78)42(93-49-36(76)32(72)24(64)14(4-56)85-49)27(67)19(89-48)9-81-47-35(75)31(71)23(63)13(3-55)84-47/h13-52,55-60,63-80H,3-10H2,1-2H3,(H,53,61)(H,54,62)/t13-,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42+,43+,44+,45?,46+,47+,48+,49-,50-,51+,52-/m1/s1 LRZHHNAKZUMMFF-SKLTVJTMSA-N 1397.249 1396.48625 O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@H](NC(=O)C)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O)CO)CO)[C@@H]3O)CO[C@H]6O[C@@H]([C@@H](O)[C@H](O[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O)CO)[C@@H]6O)CO[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O)CO GlyGen:G97225NR|GlyTouCan:G97225NR chebi_ontology owl:Class CHEBI:134393 biolink:NamedThing 3-amino-9-oxo-9H-imidazo[1,2-a]indole-2-carbonitrile An imidazoindole that is 9H-imidazo[1,2-a]indole which is substituted at positions 2, 3, and 9 by cyano, amino, and oxo groups, respectively. chebi589dcat7 3-amino-9-oxo-9H-imidazo[1,2-a]indole-2-carbonitrile 0 C11H6N4O InChI=1S/C11H6N4O/c12-5-7-10(13)15-8-4-2-1-3-6(8)9(16)11(15)14-7/h1-4H,13H2 QBRLWBSUWNEPDW-UHFFFAOYSA-N 210.192 210.05416 C1=CC=CC2=C1N3C(=C(N=C3C2=O)C#N)N chebi_ontology owl:Class CHEBI:64547 biolink:NamedThing imidazoindole Any organic heterotricyclic compound that consists of an imidazole ring ortho-fused to an indole. chebi589dcat7 imidazoindoles chebi_ontology owl:Class CHEBI:126137 biolink:NamedThing 1-[(1S)-1'-acetyl-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-1-propanone chebi589dcat7 0 C20H25N3O4 InChI=1S/C20H25N3O4/c1-4-17(26)23-11-20(9-22(10-20)12(2)25)18-14-6-5-13(27-3)7-15(14)21-19(18)16(23)8-24/h5-7,16,21,24H,4,8-11H2,1-3H3/t16-/m1/s1 SIOVSAKWBBHVEW-MRXNPFEDSA-N 371.431 371.18451 CCC(=O)N1CC2(CN(C2)C(=O)C)C3=C([C@H]1CO)NC4=C3C=CC(=C4)OC LINCS:LSM-37704 chebi_ontology owl:Class CHEBI:67447 biolink:NamedThing ananolignan J A lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma chebi589dcat7 (5R,6S,7R,8R)-5-acetoxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl 2-methylbutanoate 0 C30H38O10 InChI=1S/C30H38O10/c1-10-14(2)30(32)40-25-16(4)15(3)24(39-17(5)31)18-11-20(33-6)26(34-7)28(35-8)22(18)23-19(25)12-21-27(29(23)36-9)38-13-37-21/h11-12,14-16,24-25H,10,13H2,1-9H3/t14?,15-,16+,24+,25+/m0/s1 CTOBKBWNSSDQMA-BTZGXSAMSA-N 558.61670 558.24650 CCC(C)C(=O)O[C@@H]1[C@H](C)[C@H](C)[C@@H](OC(C)=O)c2cc(OC)c(OC)c(OC)c2-c2c1cc1OCOc1c2OC Reaxys:21534265|PMID:21381710 chebi_ontology owl:Class CHEBI:38163 biolink:NamedThing organic heterotetracyclic compound chebi589dcat7 organic heterotetracyclic compounds chebi_ontology owl:Class CHEBI:66089 biolink:NamedThing isosecotanapartholide A sesquiterpene lactone isolated from Artemisia rutifolia and Artemisia iwayomogi and has been shown to inhibit nitric oxide synthase. chebi589dcat7 (4S,5S)-5-[(3S)-3-hydroxy-2-methyl-5-oxocyclopent-1-en-1-yl]-3-methylidene-4-(3-oxobutyl)dihydrofuran-2(3H)-one 0 C15H18O5 InChI=1S/C15H18O5/c1-7(16)4-5-10-8(2)15(19)20-14(10)13-9(3)11(17)6-12(13)18/h10-11,14,17H,2,4-6H2,1,3H3/t10-,11-,14-/m0/s1 XXYRTFCLQHKIDU-MJVIPROJSA-N 278.30040 278.11542 CC(=O)CC[C@@H]1[C@H](OC(=O)C1=C)C1=C(C)[C@@H](O)CC1=O Reaxys:6521695|PMID:12735688 chebi_ontology owl:Class CHEBI:37667 biolink:NamedThing sesquiterpene lactone Any member of a diverse class of complex, multicyclic phytochemicals showing a variety of skeleton arrangements and bioactivities, and having in common a sesquiterpenoid structure including a lactone ring. chebi589dcat7 sesquiterpene lactones chebi_ontology owl:Class CHEBI:128569 biolink:NamedThing N-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-2-methoxyacetamide chebi589dcat7 0 C21H24N2O4 InChI=1S/C21H24N2O4/c1-27-14-19(25)22-12-17-20(15-8-4-2-5-9-15)18(13-24)23(17)21(26)16-10-6-3-7-11-16/h2-11,17-18,20,24H,12-14H2,1H3,(H,22,25)/t17-,18+,20-/m1/s1 HYTBDRSJFLLOBU-WSTZPKSXSA-N 368.427 368.17361 COCC(=O)NC[C@@H]1[C@H]([C@@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3 LINCS:LSM-40123 chebi_ontology owl:Class CHEBI:72520 biolink:NamedThing sphingomyelin 36:3 A sphingomyelin in which the total number of carbons in the sphingoid base and fatty acyl groups is 36 with 3 double bonds. chebi589dcat7 SM 36:3|sphingomyelin(36:3)|SM(36:3) 0 C41H79N2O6P 726.5675384 726.56757 C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*] chebi_ontology owl:Class CHEBI:64583 biolink:NamedThing sphingomyelin Any of a class of phospholipids in which the amino group of a sphingoid base is in amide linkage with one of several fatty acids, while the terminal hydroxy group of the sphingoid base is esterified to phosphorylcholine. chebi589dcat7 Ceramide phosphocholine|an N-(acyl)-sphingosylphosphocholine 0 C9H19N2O6PR2 282.23070 282.09807 C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*] LIPID_MAPS_class:LMSP0301|PMID:27242221 chebi_ontology owl:Class CHEBI:123658 biolink:NamedThing N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide chebi589dcat7 0 C29H42FN3O6S InChI=1S/C29H42FN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21+,22+,28-/m0/s1 KDWFAOIYLGHTDK-WBJWTPEXSA-N 579.726 579.27784 C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C LINCS:LSM-35100 chebi_ontology owl:Class CHEBI:106629 biolink:NamedThing 1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea chebi589dcat7 0 C24H38N4O5 InChI=1S/C24H38N4O5/c1-8-22(29)28-12-16(4)21(32-7)13-27(6)23(30)19-11-18(26-24(31)25-15(2)3)9-10-20(19)33-14-17(28)5/h9-11,15-17,21H,8,12-14H2,1-7H3,(H2,25,26,31)/t16-,17+,21-/m0/s1 RPMIXOPEMBQBTD-FVJLSDCUSA-N 462.583 462.28422 CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)OC[C@H]1C)C)OC)C LINCS:LSM-17987 chebi_ontology owl:Class CHEBI:57551 biolink:NamedThing S-methyl 3-O-phosphonato-1-thio-D-glycerate(2-) Dianion of S-methyl 3-phospho-1-thio-D-glycerate arising from deprotonation of both OH groups of the phosphate. chebi589dcat7 (2R)-2-hydroxy-1-(methylsulfanyl)-3-(phosphonatooxy)propan-1-one|(2R)-2-hydroxy-3-(methylsulfanyl)-3-oxopropyl phosphate|(2R)-S-methyl-3-phospho-1-thioglycerate -2 C4H7O6PS InChI=1S/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/p-2/t3-/m1/s1 VSSDMJHMYISZJU-GSVOUGTGSA-L 214.13400 213.97010 CSC(=O)[C@H](O)COP([O-])([O-])=O chebi_ontology owl:Class CHEBI:51277 biolink:NamedThing thioester A compound of general formula RC(=O)SR'. Compare with thionoester, RC(=S)OR'. chebi589dcat7 thio ester|thioesters|thiol ester 0 COSR2 60.07500 59.96699 [*]C(=O)S[*] chebi_ontology owl:Class CHEBI:74461 biolink:NamedThing lysophosphatidylinositol 14:0(1-) A lysophosphatidyl-1D-myo-inositol(1-) in which the remaining acyl group (position not specified) contains 14 carbons and zero double bonds. chebi589dcat7 Lyso-PI(14:0)|lysophosphatidylinositol(14:0)|LPI 14:0|LPI(14:0) -1 C23H44O12P 543.2570155999999 543.25704 O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](CO[*])O[*])[C@H](O)[C@@H]1O chebi_ontology owl:Class CHEBI:68498 biolink:NamedThing lysophosphatidyl-1D-myo-inositol(1-) An anionic phospholipid obtained by deprotonation of the phosphate OH group of any lysophosphatidyl-1D-myo-inositol; major species at pH 7.3. chebi589dcat7 monoacylglycerophosphoinositol|lysophosphatidylinositol(1-)|lysophosphatidyl-1D-myo-inositol -1 C9H16O11PR2 331.191 331.04302 O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](CO[*])O[*])[C@H](O)[C@@H]1O LIPID_MAPS_class:LMGP0605 chebi_ontology owl:Class CHEBI:5602 biolink:NamedThing Haemocorin chebi589dcat7 Haemocorin 0 C32H34O14 InChI=1S/C32H34O14/c1-42-17-9-14-10-18(24(36)22-15(13-5-3-2-4-6-13)7-8-16(21(14)22)23(17)35)43-31-29(41)27(39)30(20(12-34)45-31)46-32-28(40)26(38)25(37)19(11-33)44-32/h2-10,19-20,25-35,37-41H,11-12H2,1H3/t19-,20-,25-,26+,27-,28-,29-,30-,31-,32+/m1/s1 FNZZYRONWCJZTM-CXWOCMNWSA-N 642.605 642.19486 COc1cc2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C(=O)c3c(ccc(c1O)c23)-c1ccccc1 CAS:11034-94-9|KNApSAcK:C00002994|KEGG:C09932 chebi_ontology owl:Class CHEBI:53309 biolink:NamedThing polyanionic macromolecule A polymer carrying multiple negative charges. chebi589dcat7 polyanions|polyanion chebi_ontology owl:Class CHEBI:33839 biolink:NamedThing macromolecule A macromolecule is a molecule of high relative molecular mass, the structure of which essentially comprises the multiple repetition of units derived, actually or conceptually, from molecules of low relative molecular mass. chebi589dcat7 macromolecule|polymers|polymer|polymer molecule|macromolecules Wikipedia:Macromolecule chebi_ontology owl:Class CHEBI:65100 biolink:NamedThing trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose A polyprenyl glycosyl phosphate consisting of beta-D-erythro-pentofuranosid-2-ulose attached at the 1-position to trans,octacis-decaprenyl phosphate. chebi589dcat7 1-O-[{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy}(hydroxy)phosphoryl]-beta-D-erythro-pentofuranos-2-ulose|trans,octacis-decaprenylphosphoryl-D-2'-keto-erythro-pentofuranose 0 C55H89O8P InChI=1S/C55H89O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-53,55-57H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,55+/m1/s1 UXICLCQXEMXOGQ-JOAXIEPRSA-N 909.26410 908.62951 CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)C1=O PMID:22188377 chebi_ontology owl:Class CHEBI:26185 biolink:NamedThing polyprenyl glycosyl phosphate chebi589dcat7 polyprenyl glycosyl phosphates chebi_ontology owl:Class CHEBI:173231 biolink:NamedThing Tetracosatrienoic acid chebi589dcat7 tetracosa-2,4,6-trienoic acid 0 C24H42O2 InChI=1S/C24H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h18-23H,2-17H2,1H3,(H,25,26) GNSWRYNVMWMREV-UHFFFAOYSA-N 362.598 362.31848 OC(=O)C=CC=CC=CCCCCCCCCCCCCCCCCC Chemspider:28710316 chebi_ontology owl:Class CHEBI:86607 biolink:NamedThing dibenzodioxicin chebi589dcat7 chebi_ontology owl:Class CHEBI:75574 biolink:NamedThing rac-1-arachidonoyl-2-oleoylglycerol A rac-1,2-diglyceride that is composed of equal amounts of 1-arachidonoyl-2-oleoyl-sn-glycerol and 2-oleoyl-3-arachidonoyl-sn-glycerol. chebi589dcat7 DL-1-arachidonoyl-2-oleoylglycerol|rac-1(3)-arachidonoyl-2-oleoylglycerol|rac-1(3)-(5Z,8Z,11Z,14Z)-icosatetraenoyl-2-(9Z)-octadecenoylglycerol|rac-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-2-(9Z)-octadecenoylglycerol|rac-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate 0 C41H70O5 InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29,39,42H,3-10,12,14-16,20,24-26,28,30-38H2,1-2H3/b13-11-,19-17-,21-18-,23-22-,29-27- YOXLBXCEDZBDAK-JNDMHECXSA-N 642.99150 642.52233 CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC chebi_ontology owl:Class CHEBI:75531 biolink:NamedThing rac-1,2-diglyceride A racemate that is composed of equal amounts of 1,2-diacyl-sn-glycerol and 2,3-diacyl-sn-glycerol. chebi589dcat7 rac-diacylglycerol|rac-DG 0 C5H6O5R2 146.098 146.02152 OCC(COC([*])=O)OC([*])=O chebi_ontology owl:Class CHEBI:39051 biolink:NamedThing 2,2'-[(2-azanidyl-2-oxoethyl)imino]diacetate(3-) A dicarboxylic acid dianion that is the conjugate base of 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(2-). chebi589dcat7 2,2'-[(2-azanidyl-2-oxoethyl)imino]diacetate -3 C6H7N2O5 InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H4,7,9,10,11,12,13)/p-3 JPSCJHDCRNNKMJ-UHFFFAOYSA-K 187.13026 187.03714 [NH-]C(=O)CN(CC([O-])=O)CC([O-])=O Gmelin:1064825 chebi_ontology owl:Class CHEBI:66930 biolink:NamedThing 4-(4-nitrophenylazo)resorcinol An azobenzene in which the phenyl rings are 4-nitro- and 2,4-dihydroxy-substituted respectively. chebi589dcat7 p-Nitrobenzeneazoresorcinol|4-(p-Nitrophenylazo)resorcinol|4-[(E)-(4-nitrophenyl)diazenyl]benzene-1,3-diol|4-((4-Nitrophenyl)azo)-1,3-benzenediol|2,4-Dihydroxy-4'-nitroazobenzene|4-(2-(4-nitrophenyl)diazenyl)-1,3-benzenediol|p-nitro-4-azoresorcin|1,3-dihydroxy-4-(4-nitrophenylazo)benzene|p-Nitrophenylazoresorcinol 0 C12H9N3O4 InChI=1S/C12H9N3O4/c16-10-5-6-11(12(17)7-10)14-13-8-1-3-9(4-2-8)15(18)19/h1-7,16-17H/b14-13+ NGPGYVQZGRJHFJ-BUHFOSPRSA-N 259.21760 259.05931 Oc1ccc(c(O)c1)\N=N\c1ccc(cc1)[N+]([O-])=O PMID:1650428|CAS:74-39-5|PMID:20004058|Reaxys:674709 chebi_ontology owl:Class CHEBI:104992 biolink:NamedThing N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-2-pyridinecarboxamide chebi589dcat7 0 C16H15FN4O2 InChI=1S/C16H15FN4O2/c1-11(20-21-16(23)14-4-2-3-9-18-14)10-15(22)19-13-7-5-12(17)6-8-13/h2-9H,10H2,1H3,(H,19,22)(H,21,23) YZHSDKOZLVOGDU-UHFFFAOYSA-N 314.315 314.11790 CC(=NNC(=O)C1=CC=CC=N1)CC(=O)NC2=CC=C(C=C2)F LINCS:LSM-16355 chebi_ontology owl:Class CHEBI:116346 biolink:NamedThing 2-[4-(difluoromethylthio)anilino]benzoic acid [2-(cyclopropylamino)-2-oxoethyl] ester chebi589dcat7 0 C19H18F2N2O3S InChI=1S/C19H18F2N2O3S/c20-19(21)27-14-9-7-12(8-10-14)22-16-4-2-1-3-15(16)18(25)26-11-17(24)23-13-5-6-13/h1-4,7-10,13,19,22H,5-6,11H2,(H,23,24) GUOFRHAUOGBFPY-UHFFFAOYSA-N 392.421 392.10062 C1CC1NC(=O)COC(=O)C2=CC=CC=C2NC3=CC=C(C=C3)SC(F)F LINCS:LSM-27800 chebi_ontology owl:Class CHEBI:143374 biolink:NamedThing N-Desmethylzopiclone chebi589dcat7 0 C16H15ClN6O3 InChI=1S/C16H15ClN6O3/c17-10-1-2-11(21-9-10)23-14(24)12-13(20-4-3-19-12)15(23)26-16(25)22-7-5-18-6-8-22/h1-4,9,15,18H,5-8H2/t15-/m0/s1 CGSFZSTXVVJLIX-HNNXBMFYSA-N 374.782 374.089 ClC1=CN=C(N2C(=O)C=3N=CC=NC3[C@@H]2OC(=O)N4CCNCC4)C=C1 chebi_ontology owl:Class CHEBI:104883 biolink:NamedThing 1-phenyl-N-(3-pyridinylmethyl)-3-thiophen-2-yl-4-pyrazolecarboxamide chebi589dcat7 0 C20H16N4OS InChI=1S/C20H16N4OS/c25-20(22-13-15-6-4-10-21-12-15)17-14-24(16-7-2-1-3-8-16)23-19(17)18-9-5-11-26-18/h1-12,14H,13H2,(H,22,25) WCGGCAPGLNZRIM-UHFFFAOYSA-N 360.434 360.10448 C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=CS3)C(=O)NCC4=CN=CC=C4 LINCS:LSM-16245 chebi_ontology owl:Class CHEBI:112096 biolink:NamedThing 4-methoxy-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide chebi589dcat7 0 C24H33N3O6S InChI=1S/C24H33N3O6S/c1-16-13-25-17(2)15-33-22-11-6-18(12-21(22)24(28)27(3)14-23(16)32-5)26-34(29,30)20-9-7-19(31-4)8-10-20/h6-12,16-17,23,25-26H,13-15H2,1-5H3/t16-,17+,23-/m0/s1 ZTWKONBDQSNZML-MFEFFIJZSA-N 491.602 491.20901 C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C LINCS:LSM-23509 chebi_ontology owl:Class CHEBI:135457 biolink:NamedThing tribromometacresol chebi589dcat7 triphysol|triphysan|micatex 0 C7H5Br3O InChI=1S/C7H5Br3O/c1-3-4(8)2-5(9)7(11)6(3)10/h2,11H,1H3 QKHROXOPRBWBDD-UHFFFAOYSA-N 344.825 341.78905 CC1=C(Br)C(O)=C(C=C1Br)Br CAS:4619-74-3|Drug_Central:3625 chebi_ontology owl:Class CHEBI:24751 biolink:NamedThing hydroxytoluene Any member of the class of toluenes carrying one or more hydroxy substituents. chebi589dcat7 hydroxytoluenes|hydroxytoluene chebi_ontology owl:Class CHEBI:116215 biolink:NamedThing 3-(4-benzoyl-1-piperazinyl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile chebi589dcat7 0 C24H28N4O InChI=1S/C24H28N4O/c1-17(2)15-22-20-10-6-9-19(20)21(16-25)23(26-22)27-11-13-28(14-12-27)24(29)18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-15H2,1-2H3 APIUJQLXJPJERX-UHFFFAOYSA-N 388.506 388.22631 CC(C)CC1=C2CCCC2=C(C(=N1)N3CCN(CC3)C(=O)C4=CC=CC=C4)C#N LINCS:LSM-27671 chebi_ontology owl:Class CHEBI:93316 biolink:NamedThing [1-(4-thieno[2,3-d]pyrimidinyl)-4-piperidinyl]-thiophen-2-ylmethanone chebi589dcat7 0 C16H15N3OS2 InChI=1S/C16H15N3OS2/c20-14(13-2-1-8-21-13)11-3-6-19(7-4-11)15-12-5-9-22-16(12)18-10-17-15/h1-2,5,8-11H,3-4,6-7H2 FDHVWDYMZSGXQN-UHFFFAOYSA-N 329.443 329.06565 C1CN(CCC1C(=O)C2=CC=CS2)C3=C4C=CSC4=NC=N3 LINCS:LSM-3673 chebi_ontology owl:Class CHEBI:150680 biolink:NamedThing beta-D-GlcpA-(1->4)-beta-D-Xylp A glycosylxylose consisting of beta-D-glucopyranuronic acid and beta-D-xylopyranose joined in sequence by a (1->4) glycosidic bond. chebi589dcat7 4-O-beta-D-glucopyranuronosyl-beta-D-xylopyranose|WURCS=2.0/2,2,1/[a212h-1b_1-5][a2122A-1b_1-5]/1-2/a4-b1|beta-D-gluco-hexopyranosyluronic acid-(1->4)-beta-D-xylo-pentopyranose|(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-2-carboxylic acid|GlcA(b1-4)b-Xyl 0 C11H18O11 InChI=1S/C11H18O11/c12-3-2(1-20-10(19)6(3)15)21-11-7(16)4(13)5(14)8(22-11)9(17)18/h2-8,10-16,19H,1H2,(H,17,18)/t2-,3+,4+,5+,6-,7-,8+,10-,11-/m1/s1 GGIZFHSZEPFEJR-GKBAEXNQSA-N 326.254 326.08491 O([C@H]1[C@H](O)[C@@H](O)[C@@H](OC1)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O GlyGen:G42293RF|GlyTouCan:G42293RF chebi_ontology owl:Class CHEBI:86770 biolink:NamedThing lignin cw compound-2080 chebi589dcat7 chebi_ontology owl:Class CHEBI:26004 biolink:NamedThing phenylpropanoid Any organic aromatic compound with a structure based on a phenylpropane skeleton. The class includes naturally occurring phenylpropanoid esters, flavonoids, anthocyanins, coumarins and many small phenolic molecules as well as their semi-synthetic and synthetic analogues. Phenylpropanoids are also precursors of lignin. chebi589dcat7 phenylpropanoids Wikipedia:Phenylpropanoid chebi_ontology owl:Class CHEBI:112116 biolink:NamedThing N-[(4S,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxybenzamide chebi589dcat7 0 C29H39N3O5 InChI=1S/C29H39N3O5/c1-19-15-32(16-21-10-11-21)20(2)18-37-26-13-12-22(14-24(26)29(34)31(3)17-27(19)36-5)30-28(33)23-8-6-7-9-25(23)35-4/h6-9,12-14,19-21,27H,10-11,15-18H2,1-5H3,(H,30,33)/t19-,20-,27+/m0/s1 QPDXZJGVGOHLSD-OWOAZTCBSA-N 509.638 509.28897 C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)CC4CC4 LINCS:LSM-23528 chebi_ontology owl:Class CHEBI:140908 biolink:NamedThing GANT61 An aminal that is hexahydropyrimidine which is substituted on each nitrogen by a 2-(dimethylamino)benzyl group, and at the aminal carbon by a pyridin-4-yl group. A Hedgehog signaling pathway and Gli protein inhibitor. chebi589dcat7 2-({3-[2-(dimethylamino)benzyl]-2-(pyridin-4-yl)tetrahydropyrimidin-1(2H)-yl}methyl)-N,N-dimethylaniline|GANT-61|NSC 136476 0 C27H35N5 InChI=1S/C27H35N5/c1-29(2)25-12-7-5-10-23(25)20-31-18-9-19-32(27(31)22-14-16-28-17-15-22)21-24-11-6-8-13-26(24)30(3)4/h5-8,10-17,27H,9,18-21H2,1-4H3 KVQOGDQTWWCZFX-UHFFFAOYSA-N 429.601 429.28925 C1(=CC=CC=C1CN2C(N(CCC2)CC=3C(=CC=CC3)N(C)C)C=4C=CN=CC4)N(C)C CAS:500579-04-4|PMID:27713179|PMID:28446294|PMID:27601167|PMID:25064451|PMID:29338454|PMID:25323222|PMID:27572939|PMID:27349387|PMID:27793816|PMID:28870808|PMID:24694609|PMID:27662839|PMID:29642386|PMID:27275540|PMID:26843616|PMID:25544756|PMID:27894350|PMID:29328464|PMID:27863397|PMID:28109323|PMID:29329585|PMID:29231999|PMID:28457748|PMID:24521409|PMID:29581853|PMID:29702195|PMID:23200667|PMID:24962990|PMID:29250185|PMID:28208838|PMID:20488474|PMID:22398221|PMID:28965853|PMID:28211214|PMID:28123507|PMID:22265815|PMID:28144905|PMID:25432075 chebi_ontology owl:Class CHEBI:107033 biolink:NamedThing N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-2,4-dichlorobenzamide chebi589dcat7 0 C11H10Cl2N6O InChI=1S/C11H10Cl2N6O/c12-7-1-2-8(9(13)3-7)11(20)18-17-10(14)4-19-6-15-5-16-19/h1-3,5-6H,4H2,(H2,14,17)(H,18,20) VOKJNQXPLXPALN-UHFFFAOYSA-N 313.143 312.02931 C1=CC(=C(C=C1Cl)Cl)C(=O)NN=C(CN2C=NC=N2)N LINCS:LSM-18387 chebi_ontology owl:Class CHEBI:17792 biolink:NamedThing organohalogen compound A compound containing at least one carbon-halogen bond (where X is a halogen atom). chebi589dcat7 organic halides|RX|organohalogen compounds|organic halide 0 RX ** CHEBI:36684|CHEBI:13444|CHEBI:8767 KEGG:C01322|MetaCyc:Organohalogen-Compounds chebi_ontology owl:Class CHEBI:134747 biolink:NamedThing tedisamil A member of the class of diazabicyclononanes that is (1s,5s)-3,7-diazaspiro[bicyclo[3.3.1]nonane-9,1'-cyclopentane] in which the hydrogens at positions 3 and 7 are replaced by cyclopropylmethyl groups. It is a potassium channel blocker and an antiarrhythmic agent currently currently in development for the treatment of atrial fibrillation. chebi589dcat7 tedisamil|Pulzium|KC-8857|(1s,5s)-3,7-bis(cyclopropylmethyl)-3,7-diazaspiro[bicyclo[3.3.1]nonane-9,1'-cyclopentane]|KC 8857|tedisamilum|KC8857 0 C19H32N2 InChI=1S/C19H32N2/c1-2-8-19(7-1)17-11-20(9-15-3-4-15)12-18(19)14-21(13-17)10-16-5-6-16/h15-18H,1-14H2/t17-,18+ CTIRHWCPXYGDGF-HDICACEKSA-N 288.479 288.25655 [H][C@]12CN(CC3CC3)C[C@]([H])(CN(CC3CC3)C1)C21CCCC1 PMID:1769368|PMID:2780585|PMID:19604120|Wikipedia:Tedisamil|PMID:8730401|DrugBank:DB06200|PMID:8882624|PMID:11527020|PMID:9831899|PMID:2017153|PMID:8480574|Drug_Central:4655|PMID:15466442|PMID:11116286|KEGG:D06652|PMID:2721548|PMID:10707827|PMID:19153714|PMID:9464363|CAS:90961-53-8|PMID:10566055|PMID:15579009|PMID:1570027|PMID:14996649|PMID:19299533|PMID:2043919 chebi_ontology owl:Class CHEBI:18945 biolink:NamedThing diazabicyclononane chebi589dcat7 diazabicyclononanes|1,5-diazabicyclononane 0 C7H14N2 126.200 126.11570 chebi_ontology owl:Class CHEBI:16356 biolink:NamedThing 3',5'-cyclic GMP A 3',5'-cyclic purine nucleotide in which the purine nucleobase is specified as guanidine. chebi589dcat7 Guanosine 3',5'-cyclic monophosphate|3',5'-Cyclic GMP|Cyclic GMP|Guanosine cyclic monophosphate|cGMP|guanosine 3',5'-(hydrogen phosphate)|Guanosine 3',5'-cyclic phosphate 0 C10H12N5O7P InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1 ZOOGRGPOEVQQDX-UUOKFMHZSA-N 345.20554 345.04743 Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O CHEBI:44955|CHEBI:14377|CHEBI:11675|CHEBI:19829|CHEBI:39915|CHEBI:1327|CHEBI:44957 DrugBank:DB02315|PMID:24591051|Reaxys:586222|KNApSAcK:C00019673|CAS:7665-99-8|KEGG:C00942|HMDB:HMDB0001314|PMID:24705918|PDBeChem:PCG|PDBeChem:35G chebi_ontology owl:Class CHEBI:19834 biolink:NamedThing 3',5'-cyclic purine nucleotide chebi589dcat7 3',5'-cyclic purine nucleotides chebi_ontology owl:Class CHEBI:161377 biolink:NamedThing Cys-Gly-Tyr chebi589dcat7 (2S)-2-[[2-[[(2R)-2-amino-3-sulanylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid 0 C14H19N3O5S InChI=1S/C14H19N3O5S/c15-10(7-23)13(20)16-6-12(19)17-11(14(21)22)5-8-1-3-9(18)4-2-8/h1-4,10-11,18,23H,5-7,15H2,(H,16,20)(H,17,19)(H,21,22)/t10-,11-/m0/s1 YKKHFPGOZXQAGK-QWRGUYRKSA-N 341.380 341.10454 SC[C@H](N)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O Chemspider:57564664 chebi_ontology owl:Class CHEBI:86915 biolink:NamedThing p-Gluco cinnamyl alcohol chebi589dcat7 chebi_ontology owl:Class CHEBI:157816 biolink:NamedThing His-Met-Gln chebi589dcat7 (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulanylbutanoyl]amino]-5-oxopentanoic acid 0 C16H26N6O5S InChI=1S/C16H26N6O5S/c1-28-5-4-11(15(25)22-12(16(26)27)2-3-13(18)23)21-14(24)10(17)6-9-7-19-8-20-9/h7-8,10-12H,2-6,17H2,1H3,(H2,18,23)(H,19,20)(H,21,24)(H,22,25)(H,26,27)/t10-,11-,12-/m0/s1 NKRWVZQTPXPNRZ-SRVKXCTJSA-N 414.480 414.16854 S(CC[C@H](NC(=O)[C@@H](N)CC=1NC=NC1)C(=O)N[C@@H](CCC(=O)N)C(O)=O)C chebi_ontology owl:Class CHEBI:63998 biolink:NamedThing 19-HETE A HETE that consists of arachidonic acid bearing a hydroxy substituent at position 19. chebi589dcat7 19-hydroxy-5Z,8Z,11Z,14Z-icosatetraenoic acid|(5Z,8Z,11Z,14Z)-19-hydroxy-5,8,11,14-icosatetraenoic acid|19-hydroxyarachidonic acid|(all-cis)-19-hydroxy-5,8,11,14-icosatetraenoic acid|(5Z,8Z,11Z,14Z)-19-hydroxy-5,8,11,14-eicosatetraenoic acid|19-hydroxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid|(all-cis)-19-hydroxy-5,8,11,14-eicosatetraenoic acid 0 C20H32O3 InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10- XFUXZHQUWPFWPR-TWVHMNNTSA-N 320.46630 320.23514 CC(O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O Reaxys:3059697|CAS:79551-85-2 chebi_ontology owl:Class CHEBI:36275 biolink:NamedThing HETE Any monohydroxylated icosanoid having four double bonds. chebi589dcat7 HETEs|hydroxyeicosatetraenoic acid|hydroxyeicosatetraenoic acids PMID:12681244|PMID:11123211|PMID:17640979 chebi_ontology owl:Class CHEBI:4388 biolink:NamedThing deltamethrin A cyclopropanecarboxylate ester obtained by formal condensation between 3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol. It is the active insecticide of the proinsecticide tralomethrin. chebi589dcat7 (S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarboxylate|Deltashield|Cropro D-Sect|DeltaGard|Ballistic|decamethrin|Decis|Scalibor|(S)-alpha-cyano-3-phenoxybenzyl (1R)-cis-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylate|Decis Options|(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate|Deltamethrin|decamethrine|(S)-alpha-cyano-3-phenoxybenzyl (1R,3R)-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylate 0 C22H19Br2NO3 InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1 OWZREIFADZCYQD-NSHGMRRFSA-N 505.19920 502.97317 CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1 HMDB:HMDB0041866|Beilstein:6746312|CAS:52918-63-5|PMID:32757256|PMID:12049274|PMID:20839770|PPDB:205|PMID:15088704|PMID:32596996|Wikipedia:Deltamethrin|PMID:33001569|Pesticides:deltamethrin|PMID:33035892|PMID:32914306|VSDB:205|PMID:32799158|PMID:32876326|DrugBank:DB13600|Reaxys:6746312|Drug_Central:4378|PMID:14563173|PMID:12706396|KEGG:C10985|PMID:32651933|KEGG:D07785|PMID:21771693|PMID:21324359|PMID:17507155|PMID:16310970|PMID:33046642|PMID:33069802|PMID:32976580|PMID:32485514|PMID:16169030|PMID:32249328 chebi_ontology owl:Class CHEBI:177438 biolink:NamedThing Nelotanserin chebi589dcat7 1-[3-(4-bromo-2-methylpyrazol-3-yl)-4-methoxyphenyl]-3-(2,4-diluorophenyl)urea 0 C18H15BrF2N4O2 InChI=1S/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26) COSPVUFTLGQDQL-UHFFFAOYSA-N 437.245 436.03465 BrC1=C(N(N=C1)C)C=2C=C(NC(=O)NC3=C(F)C=C(F)C=C3)C=CC2OC DrugBank:DB12555|Chemspider:9858284|KEGG:D09645|CAS:839713-36-9 chebi_ontology owl:Class CHEBI:137830 biolink:NamedThing arachidonoyl amine chebi589dcat7 Arachidonoylamide|(5Z,8Z,11Z,14Z)-eicosatetraenamide|5Z,8Z,11Z,14Z-eicosatetraenoyl amine 0 C20H33NO InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15- BNBSCAZCQDLUDU-DOFZRALJSA-N 303.483 303.25621 C(=C\C/C=C\CCCC(N)=O)\C/C=C\C/C=C\CCCCC LIPID_MAPS_instance:LMFA08010007 chebi_ontology owl:Class CHEBI:159367 biolink:NamedThing Leu-Lys-Val chebi589dcat7 (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid 0 C17H34N4O4 InChI=1S/C17H34N4O4/c1-10(2)9-12(19)15(22)20-13(7-5-6-8-18)16(23)21-14(11(3)4)17(24)25/h10-14H,5-9,18-19H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t12-,13-,14-/m0/s1 LZHJZLHSRGWBBE-IHRRRGAJSA-N 358.483 358.25801 O=C(N[C@@H](C(C)C)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)CCCCN chebi_ontology owl:Class CHEBI:62711 biolink:NamedThing Man-1-6-Ins-1-P-Cer(t20:0/2-OH-24:0) A mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid. chebi589dcat7 (2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate|mannose-inositol-P-ceramide-C|MIPC-3|1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl hydrogen phosphate]|MIPC-C 0 C56H110NO18P InChI=1S/C56H110NO18P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-43(60)55(69)57-41(45(61)42(59)37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)40-72-76(70,71)75-54-51(67)49(65)48(64)50(66)53(54)74-56-52(68)47(63)46(62)44(39-58)73-56/h41-54,56,58-68H,3-40H2,1-2H3,(H,57,69)(H,70,71)/t41-,42?,43?,44+,45-,46+,47-,48+,49+,50-,51+,52-,53+,54+,56?/m0/s1 XIPZYOHLBXRSLX-WTDNOUQUSA-N 1116.44230 1115.74605 CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC chebi_ontology owl:Class CHEBI:139436 biolink:NamedThing Man-1-6-Ins-1-P-Cer(t20:0) A mannosylinositol phosphorylceramide having an acyl group attached to the ceramide nitrogen and hydroxylation at C4 of the C20 sphingoid base. chebi589dcat7 mannosylinositol C20 phosphophytoceramide|MIPC(t20:0) 0 C33H63NO17PR 776.825 776.38336 C(CCCCC[C@H]([C@H]([C@H](COP(=O)(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)NC(=O)*)O)O)CCCCCCCCCC chebi_ontology owl:Class CHEBI:151025 biolink:NamedThing (S)-Isopropyl lactate chebi589dcat7 propan-2-yl (2S)-2-hydroxypropanoate 0 C6H12O3 InChI=1S/C6H12O3/c1-4(2)9-6(8)5(3)7/h4-5,7H,1-3H3/t5-/m0/s1 KIWATKANDHUUOB-YFKPBYRVSA-N 132.159 132.07864 O=C(OC(C)C)[C@@H](O)C chebi_ontology owl:Class CHEBI:72496 biolink:NamedThing Phe(4-NO2)-Gln A dipeptide consisting of L-phenylalanine nitro-substituted at C-4 of the phenyl ring and connected to L-glutamine via a peptide bond. chebi589dcat7 Phe(4-NO2)|N-acetyl-4-nitro-L-phenylalanyl-L-glutamine 0 C16H20N4O7 InChI=1S/C16H20N4O7/c1-9(21)18-13(8-10-2-4-11(5-3-10)20(26)27)15(23)19-12(16(24)25)6-7-14(17)22/h2-5,12-13H,6-8H2,1H3,(H2,17,22)(H,18,21)(H,19,23)(H,24,25)/t12-,13-/m0/s1 OGNKZWAQLJPNLL-STQMWFEESA-N 380.35260 380.13320 CC(=O)N[C@@H](Cc1ccc(cc1)[N+]([O-])=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O PMID:22877585 chebi_ontology owl:Class CHEBI:68093 biolink:NamedThing lapidilectine B chebi589dcat7 Methyl (1R,9R,12R,21R)-20-oxo-19-oxa-8,16-diazahexacyclo[10.6.4.0[1,9].0[2,7].0[9,21].0[12,16]]docosa-2,4,6,13-tetraene-8-carboxylate 0 C21H22N2O4 InChI=1S/C21H22N2O4/c1-26-18(25)23-16-6-3-2-5-14(16)21-10-12-22-11-4-7-19(22)8-9-20(21,23)15(13-19)17(24)27-21/h2-7,15H,8-13H2,1H3/t15-,19+,20+,21+/m0/s1 GLOIILVAVSJIEX-LWILDLIXSA-N 366.41040 366.15796 [H][C@@]12C[C@@]34CC[C@@]11N(C(=O)OC)c5ccccc5[C@@]1(CCN3CC=C4)OC2=O PMID:21428274 chebi_ontology owl:Class CHEBI:166066 biolink:NamedThing Val-Ala-Met chebi589dcat7 (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-4-methylsulanylbutanoic acid 0 C13H25N3O4S InChI=1S/C13H25N3O4S/c1-7(2)10(14)12(18)15-8(3)11(17)16-9(13(19)20)5-6-21-4/h7-10H,5-6,14H2,1-4H3,(H,15,18)(H,16,17)(H,19,20)/t8-,9-,10-/m0/s1 SMKXLHVZIFKQRB-GUBZILKMSA-N 319.420 319.15658 S(CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C)C(O)=O)C chebi_ontology owl:Class CHEBI:5395 biolink:NamedThing glucoalyssin A thia-glucosinolic acid that is glucoberteroin in which the sulfur atom of the methyl thioether group has been oxidised to the corresponding sulfoxide. chebi589dcat7 beta-D-Glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidate)|1-S-[(1Z)-6-(methylsulfinyl)-N-(sulfonatooxy)hexanimidoyl]-1-thio-beta-D-glucopyranose|Glucoalyssin|5-Methylsulfinylpentyl glucosinolate 0 C13H25NO10S3 InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/b14-9-/t8-,10-,11+,12-,13+,26?/m1/s1 HUCGRJSHMZWRQQ-PWGYDFSISA-N 451.520 451.06406 [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCCS(C)=O KNApSAcK:C00007345|KEGG:C08400|CAS:499-37-6 chebi_ontology owl:Class CHEBI:137260 biolink:NamedThing omega-[(methylsulfinyl)alkyl]glucosinolic acid An alkylglucosinolic acid in which the alkyl substituent can be any omega-(methylsulfanyl)alkyl group. chebi589dcat7 omega-[(methylsulfinyl)alkyl]glucosinolic acids 0 (CH2)n.C10H19NO10S3 MetaCyc:omega-methylsulfinylalkylglucosinolate chebi_ontology owl:Class CHEBI:64218 biolink:NamedThing (2S,3S)-nemonapride An optically active form of nemonapride having (2S,3S)-configuration. chebi589dcat7 (2S-cis)-5-chloro-2-methoxy-4-(methylamino)-N-[2-methyl-1-(phenylmethyl)-3-pyrrolidinyl]benzamide|N-[(2S,3S)-1-benzyl-2-methylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide|(2S,3S)-emonapride|(-)-nemonapride|5-chloro-2-methoxy-4-(methylamino)-N-[(2S,3S)-2-methyl-1-(phenylmethyl)-3-pyrrolidinyl]benzamide 0 C21H26ClN3O2 InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/t14-,18-/m0/s1 KRVOJOCLBAAKSJ-KSSFIOAISA-N 387.90300 387.17135 CNc1cc(OC)c(cc1Cl)C(=O)N[C@H]1CCN(Cc2ccccc2)[C@H]1C Reaxys:8008139|Chemspider:8127831|LINCS:LSM-37183 chebi_ontology owl:Class CHEBI:64217 biolink:NamedThing N-(1-benzyl-2-methylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-(methylamino)benzamide A benzamide obtained by formal condensation of the carboxy group of 5-chloro-2-methoxy-4-(methylamino)benzoic acid with the amino group of 1-benzyl-2-methylpyrrolidin-3-amine. chebi589dcat7 5-chloro-2-methoxy-4-(methylamino)-N-(2-methyl-1-(phenylmethyl)-3-pyrrolidinyl)benzamide|N-(1-benzyl-2-methylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-(methylamino)benzamide 0 C21H26ClN3O2 InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26) KRVOJOCLBAAKSJ-UHFFFAOYSA-N 387.90300 387.17135 CNc1cc(OC)c(cc1Cl)C(=O)NC1CCN(Cc2ccccc2)C1C Reaxys:8349928|CAS:70325-83-6|LINCS:LSM-1726 chebi_ontology owl:Class CHEBI:36642 biolink:NamedThing glycohexaosylceramide chebi589dcat7 chebi_ontology owl:Class CHEBI:36520 biolink:NamedThing oligoglycosylceramide chebi589dcat7 CHEBI:25672|CHEBI:24253 chebi_ontology owl:Class CHEBI:28299 biolink:NamedThing quercetin 3-O-beta-D-glucofuranoside A quercetin O-glucoside in which a glucofuranosyl residue is attached at position 3 of quercetin via a beta-glycosidic linkage. chebi589dcat7 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucofuranoside|Isoquercitrin|Isotrifoliin|Quercetin 3-O-glucoside|Isoquercitroside|3,3',4',5,7-Pentahydroxyflavone 3-beta-D-glucofuranoside|2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one 0 C21H20O12 InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1 OPJZLUXFQFQYAI-GNPVFZCLSA-N 464.37630 464.09548 [H][C@@]1(O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O)[C@H](O)CO CHEBI:26478|CHEBI:8702 KEGG:C05623|CAS:21637-25-2|Reaxys:1444784 chebi_ontology owl:Class CHEBI:130873 biolink:NamedThing (6R,7S,8S)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide chebi589dcat7 0 C26H29N3O4 InChI=1S/C26H29N3O4/c1-3-13-27-26(32)28-15-22-25(23(17-30)29(22)24(31)16-28)20-11-9-18(10-12-20)7-8-19-5-4-6-21(14-19)33-2/h4-6,9-12,14,22-23,25,30H,3,13,15-17H2,1-2H3,(H,27,32)/t22-,23+,25-/m0/s1 HWTLLAZAXGMWGF-ARNLJNQMSA-N 447.527 447.21581 CCCNC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC(=CC=C4)OC LINCS:LSM-42422 chebi_ontology owl:Class CHEBI:121977 biolink:NamedThing 1-(2,4-dihydroxyphenyl)heptane-1,2-dione chebi589dcat7 0 C13H16O4 InChI=1S/C13H16O4/c1-2-3-4-5-11(15)13(17)10-7-6-9(14)8-12(10)16/h6-8,14,16H,2-5H2,1H3 XPGRGRKFZXQRJZ-UHFFFAOYSA-N 236.264 236.10486 CCCCCC(=O)C(=O)C1=C(C=C(C=C1)O)O LINCS:LSM-33420 chebi_ontology owl:Class CHEBI:22951 biolink:NamedThing butanone Any ketone that is butane substituted by an oxo group at unspecified position. chebi589dcat7 butanones chebi_ontology owl:Class CHEBI:65596 biolink:NamedThing cassiarin A An isoquinoline alkaloid that is pyrano[2,3,4-ij]isoquinoline substituted by a hydroxy group at position 8 and methyl groups at positions 2 and 5. It is isolated from the leaves of Cassia siamea and exhibits antiplasmodial activity against Plasmodium falciparum. chebi589dcat7 2,5-dimethylpyrano[2,3,4-ij]isoquinolin-8-ol 0 C13H11NO2 InChI=1S/C13H11NO2/c1-7-3-9-5-10(15)6-12-13(9)11(14-7)4-8(2)16-12/h3-6,15H,1-2H3 PEFIRMBVFBVVGZ-UHFFFAOYSA-N 213.23190 213.07898 Cc1cc2cc(O)cc3oc(C)cc(n1)c23 PMID:17685627|PMID:19892554|Reaxys:11166745|PMID:20460764|PMID:18570405|PMID:18412353 chebi_ontology owl:Class CHEBI:110778 biolink:NamedThing 1-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea chebi589dcat7 0 C28H40N4O4 InChI=1S/C28H40N4O4/c1-6-14-29-28(34)30-23-12-13-24-25(15-23)36-19-21(3)32(17-22-10-8-7-9-11-22)16-20(2)26(35-5)18-31(4)27(24)33/h7-13,15,20-21,26H,6,14,16-19H2,1-5H3,(H2,29,30,34)/t20-,21-,26+/m0/s1 KXFHRBKAIONQAO-ISJBWFOZSA-N 496.643 496.30496 CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3=CC=CC=C3)C)OC)C LINCS:LSM-22222 chebi_ontology owl:Class CHEBI:75874 biolink:NamedThing para-terphenyl A ring assembly based on a 1,4-diphenylbenzene skeleton and its substituted derivatives thereof. chebi589dcat7 para-terphenyls|p-terphenyl|p-terphenyls Wikipedia:Terphenyl chebi_ontology owl:Class CHEBI:167156 biolink:NamedThing [P-6)-alpha-D-ManpN,3(4)Ac2-(1-P-6)-alpha-D-ManpN,4(3)Ac2-(1-P-6)-alpha-D-ManpN,3(4)Ac2-(1-P-6)-alpha-D-ManpN,4(3)Ac2-(1-P-6)-alpha-D-ManpN,3(4)Ac2-(1-] A phosphate-linked oligosaccharide analogue consisting of five 3(4)-O-acetyl-alpha-N-acetyl-D-mannosaminyl residues, joined by (1->6)-phosphodiester linkages. It is a constituent 5-repeating-unit segment of Neisseria meningitidis serogroup A capsular polysaccharide (MenA), the structural diagram of which shows hydroxy groups partly acetylated at either positions 3 or 4, along with parts of phosphodiester linkages which are present at both the reducing and non-reducing ends of the pentasaccharide unit. chebi589dcat7 [P-6)-3(4)-O,N-diacetyl-alpha-D-mannopyranosyl-(1-P-6)-4(3)-O,N-diacetyl-alpha-D-mannopyranosyl-(1-P-6)-3(4)-O,N-diacetyl-alpha-D-mannopyranosyl-(1-P-6)-4(3)-O,N-diacetyl-alpha-D-mannopyranosyl-(1-P-6)-3(4)-O,N-diacetyl-alpha-D-mannopyranosyl-(1-]|N. meningitidis serogroup A (MenA) DP5|[P-6)-alpha-D-ManN,3(4)Ac2-(1-P-6)-alpha-D-ManN,4(3)Ac2-(1-P-6)-alpha-D-ManN,3(4)Ac2-(1-P-6)-alpha-D-ManN,4(3)Ac2-(1-P-6)-alpha-D-ManN,3(4)Ac2-(1-] 0 C50H80N5O45P5 1626.048 1625.28134 CC(=O)N[C@H]1[C@@H](O)[C@H](OC(C)=O)[C@@H](COP(O)(-*)=O)O[C@@H]1OP(O)(=O)OC[C@H]1O[C@H](OP(O)(=O)OC[C@H]2O[C@H](OP(O)(=O)OC[C@H]3O[C@H](OP(O)(=O)OC[C@H]4O[C@H](O-*)[C@@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H]4O)[C@@H](NC(C)=O)[C@@H](O)[C@@H]3OC(C)=O)[C@@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H]2O)[C@@H](NC(C)=O)[C@@H](O)[C@@H]1OC(C)=O PMID:33158970 chebi_ontology owl:Class CHEBI:62172 biolink:NamedThing phosphate-linked oligosaccharide analogue An organic phosphate consisting of an oligosaccharide analogue having its individual sugar components joined by phosphate rather than glycosidic linkages. chebi589dcat7 phosphate-linked oligosaccharide|phosphate-linked oligosaccharides|phosphate-linked pseudooligosaccharide|phosphodiester-linked oligosaccharide|phosphate-linked oligosaccharide analogues chebi_ontology owl:Class CHEBI:50567 biolink:NamedThing levosimendan chebi589dcat7 levosimendan|({4-[(4R)-4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl]phenyl}hydrazono)propanedintrile|levosimendanum|Simdax 0 C14H12N6O InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)/t9-/m1/s1 WHXMKTBCFHIYNQ-SECBINFHSA-N 280.28492 280.10726 C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1 Patent:US5569657|CAS:141505-33-1|Patent:GB2251615|KEGG:D04720|DrugBank:DB00922|Beilstein:6959885|Drug_Central:1576 chebi_ontology owl:Class CHEBI:26414 biolink:NamedThing pyridazinone chebi589dcat7 pyridazinones chebi_ontology owl:Class CHEBI:98422 biolink:NamedThing 2-[(2S,4aR,12aS)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[3-(dimethylamino)propyl]acetamide chebi589dcat7 0 C22H34N4O6S InChI=1S/C22H34N4O6S/c1-25(2)11-5-10-23-21(27)13-16-7-8-18-20(32-16)14-31-19-9-6-15(24-33(4,29)30)12-17(19)22(28)26(18)3/h6,9,12,16,18,20,24H,5,7-8,10-11,13-14H2,1-4H3,(H,23,27)/t16-,18+,20+/m0/s1 CDAYNQARGBNMSE-ILZDJORESA-N 482.596 482.21991 CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)NCCCN(C)C LINCS:LSM-9801 chebi_ontology owl:Class CHEBI:59830 biolink:NamedThing polysiloxane macromolecule A macromolecule with a [-Si(R2)-O-] repeating unit. chebi589dcat7 polysiloxanes|polysiloxane 0 (OSiR2)n chebi_ontology owl:Class CHEBI:48138 biolink:NamedThing siloxane Siloxanes are saturated silicon-oxygen hydrides with unbranched or branched chains of alternating silicon and oxygen atoms (each silicon atom is separated from its nearest silicon neighbours by single oxygen atoms). By extension hydrocarbyl derivatives are commonly included. chebi589dcat7 siloxanes chebi_ontology owl:Class CHEBI:123527 biolink:NamedThing 1-[(2S,3S,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(2-fluorophenyl)urea chebi589dcat7 0 C21H25ClFN3O5S InChI=1S/C21H25ClFN3O5S/c22-14-5-8-16(9-6-14)32(29,30)24-12-11-15-7-10-19(20(13-27)31-15)26-21(28)25-18-4-2-1-3-17(18)23/h1-6,8-9,15,19-20,24,27H,7,10-13H2,(H2,25,26,28)/t15-,19-,20+/m0/s1 FXQPIHLBIKTXQP-RYGJVYDSSA-N 485.959 485.11875 C1C[C@@H]([C@H](O[C@@H]1CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CO)NC(=O)NC3=CC=CC=C3F LINCS:LSM-34969 chebi_ontology owl:Class CHEBI:160834 biolink:NamedThing Met-Ile-Pro chebi589dcat7 (2R)-1-[(2S,3S)-2-[[(2S)-2-amino-4-methylsulanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid 0 C16H29N3O4S InChI=1S/C16H29N3O4S/c1-4-10(2)13(18-14(20)11(17)7-9-24-3)15(21)19-8-5-6-12(19)16(22)23/h10-13H,4-9,17H2,1-3H3,(H,18,20)(H,22,23)/t10-,11-,12+,13-/m0/s1 HZLSUXCMSIBCRV-RVMXOQNASA-N 359.490 359.18788 S(CC[C@H](N)C(=O)N[C@@H]([C@H](CC)C)C(=O)N1[C@H](CCC1)C(O)=O)C chebi_ontology owl:Class CHEBI:130537 biolink:NamedThing cyclobutyl-[(2R,3R)-2-(hydroxymethyl)-3-phenyl-1-(3-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone chebi589dcat7 0 C23H27N3O2 InChI=1S/C23H27N3O2/c27-14-20-21(18-7-2-1-3-8-18)23(26(20)13-17-6-5-11-24-12-17)15-25(16-23)22(28)19-9-4-10-19/h1-3,5-8,11-12,19-21,27H,4,9-10,13-16H2/t20-,21+/m0/s1 RIIURIOLGIGWDJ-LEWJYISDSA-N 377.480 377.21033 C1CC(C1)C(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4=CN=CC=C4)CO)C5=CC=CC=C5 LINCS:LSM-42086 chebi_ontology owl:Class CHEBI:59310 biolink:NamedThing alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc An aminotrisaccharide consisting of two rhamnose residues and one N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. chebi589dcat7 Rhaalpha(1-3)Rhaalpha(1-3)GlcNAcbeta|alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose|6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose|alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc 0 C20H35NO14 InChI=1S/C20H35NO14/c1-5-10(24)13(27)14(28)19(31-5)35-17-11(25)6(2)32-20(15(17)29)34-16-9(21-7(3)23)18(30)33-8(4-22)12(16)26/h5-6,8-20,22,24-30H,4H2,1-3H3,(H,21,23)/t5-,6-,8+,9+,10-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20-/m0/s1 AAJCMLMPKXXXJD-BJRZJUBRSA-N 513.49020 513.20575 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O PMID:16032350 chebi_ontology owl:Class CHEBI:149087 biolink:NamedThing N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5S,6R)-6-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide chebi589dcat7 WURCS=2.0/5,7,6/[h2122h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5]/1-2-3-4-2-5-4/a4-b1_b4-c1_c3-d1_c6-g1_d4-e1_e4-f1 0 C48H83N3O36 InChI=1S/C48H83N3O36/c1-12(59)49-15(4-52)25(63)38(16(62)5-53)83-43-23(50-13(2)60)29(67)40(20(9-57)79-43)86-48-37(75)42(28(66)22(82-48)11-76-45-34(72)31(69)26(64)17(6-54)77-45)87-47-36(74)33(71)41(21(10-58)81-47)84-44-24(51-14(3)61)30(68)39(19(8-56)80-44)85-46-35(73)32(70)27(65)18(7-55)78-46/h15-48,52-58,62-75H,4-11H2,1-3H3,(H,49,59)(H,50,60)(H,51,61)/t15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27-,28+,29+,30+,31-,32-,33+,34-,35+,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48-/m0/s1 HEUGDPNAFZYXJD-VXYUNRSXSA-N 1278.177 1277.47563 O([C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@@H]([C@H](O)[C@@H](NC(=O)C)CO)[C@H](O)CO)O[C@@H]([C@H]1O)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO)[C@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O)[C@H]6O)CO)[C@H](O)[C@H]5NC(=O)C)CO)[C@H](O)[C@@H]4O)CO GlyGen:G27995KI|GlyTouCan:G27995KI chebi_ontology owl:Class CHEBI:69862 biolink:NamedThing ajugaciliatin C A diterpene lactone isolated from the whole plants of Ajuga ciliata. chebi589dcat7 (12S,2'''S)-6alpha,19-diacetoxy-18-chloro-4alpha-hydroxy-12-(2-methylbutanoyloxy)-1beta-tigloyloxy-neo-clerod-13-en-15,16-olide|(1R,4R,4aR,5S,7R,8S,8aR)-5-(acetyloxy)-4a-[(acetyloxy)methyl]-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-8-[(2S)-2-{[(2S)-2-methylbutanoyl]oxy}-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]decahydronaphthalen-1-yl (2E)-2-methylbut-2-enoate 0 C34H49ClO11 InChI=1S/C34H49ClO11/c1-9-19(3)30(39)45-25-11-12-33(41,17-35)34(18-43-22(6)36)27(44-23(7)37)13-21(5)32(8,29(25)34)15-26(24-14-28(38)42-16-24)46-31(40)20(4)10-2/h9,14,20-21,25-27,29,41H,10-13,15-18H2,1-8H3/b19-9+/t20-,21+,25+,26-,27-,29+,32-,33-,34+/m0/s1 FSGBQFACPORIQG-FKSBINAYSA-N 669.19900 668.29634 CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]2(O)CCl)OC(=O)C(\C)=C\C)C1=CC(=O)OC1 PMID:21682262|Reaxys:21728548 chebi_ontology owl:Class CHEBI:141032 biolink:NamedThing beta-D-Gal-(1->3)-[beta-D-GlcNAc-(1->6)]-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-ceramide(t18:0) chebi589dcat7 GlcNAc-(beta-1->6)-Gb5Cer(t18:0)|globoside GlcNAc-GalGb4Cer (t18:0)|beta-D-galactosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-(4R)-hydroxysphinganine|GlcNAc-(beta1->6)-SSEA-3(t18:0)|beta-D-galactosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(t18:0) 0 C59H104N3O34R 1399.459 1398.65012 [C@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)(NC(=O)*)CO[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O[C@@H]3[C@@H]([C@@H](O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO[C@H]5[C@@H]([C@H]([C@H](O)[C@H](O5)CO)O)NC(C)=O)O[C@@H]6O[C@@H]([C@H](O)[C@@H]([C@H]6O)O)CO)NC(C)=O)[C@H]([C@H](O3)CO)O)O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO chebi_ontology owl:Class CHEBI:16027 biolink:NamedThing adenosine 5'-monophosphate A purine ribonucleoside 5'-monophosphate having adenine as the nucleobase. chebi589dcat7 phosphate d'adenosine|5'-Adenosine monophosphate|5'-adenylic acid|adenosine 5'-(dihydrogen phosphate)|Adenylate|5'-O-phosphonoadenosine|Ado5'P|fosfato de adenosina|adenosini phosphas|Adenylic acid|Adenosine 5'-phosphate|5'-Adenylic acid|adenosine phosphate|Adenosine-5'-monophosphoric acid|adenosine-5'P|Adenosine 5'-monophosphate|AMP|5'-AMP|pA|PAdo|ADENOSINE MONOPHOSPHATE 0 C10H14N5O7P InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N 347.22120 347.06308 Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O CHEBI:22245|CHEBI:13736|CHEBI:47222|CHEBI:12056|CHEBI:13235|CHEBI:22242|CHEBI:2356|CHEBI:40826|CHEBI:40510|CHEBI:13234|CHEBI:40726|CHEBI:40786|CHEBI:13740 PMID:22624049|KEGG:D02769|PMID:17439666|PMID:22215671|PMID:15148540|KNApSAcK:C00019347|DrugBank:DB00131|HMDB:HMDB0000045|CAS:61-19-8|PDBeChem:AMP|PMID:12020809|PMID:16250233|Drug_Central:92|PMID:11307758|PMID:16295522|Beilstein:54612|Gmelin:38561|PMID:15946677|Wikipedia:Adenylic_acid|Reaxys:54612|PMID:12181610|MetaCyc:AMP|LINCS:LSM-5914|KEGG:C00020|COMe:MOL000174|PMID:16091942|PMID:2559771 chebi_ontology owl:Class CHEBI:37096 biolink:NamedThing adenosine 5'-phosphate chebi589dcat7 adenosine 5'-phosphates chebi_ontology owl:Class CHEBI:59300 biolink:NamedThing alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc A trisaccharide consisting of two 3-deoxy-D-manno-oct-2-ulose residues and a single N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. chebi589dcat7 Kdoalpha2-8Kdoalpha2-6GlcNAcbeta|3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-beta-D-glucopyranose|alpha-D-Kdop-(2->8)-alpha-D-Kdop-(2->6)-beta-D-GlcpNAc 0 C24H39NO20 InChI=1S/C24H39NO20/c1-7(27)25-13-17(35)16(34)12(43-20(13)36)6-42-24(22(39)40)3-9(29)15(33)19(45-24)11(31)5-41-23(21(37)38)2-8(28)14(32)18(44-23)10(30)4-26/h8-20,26,28-36H,2-6H2,1H3,(H,25,27)(H,37,38)(H,39,40)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,23-,24-/m1/s1 CIECPUURYJLGLP-BFXSNYIPSA-N 661.56120 661.20654 [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO PMID:11061033 chebi_ontology owl:Class CHEBI:135612 biolink:NamedThing reproterol chebi589dcat7 reproterol HCl|reproterol monohydrochloride|epiferol|reproterol hydrochloride 0 C18H23N5O5 InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3 WVLAAKXASPCBGT-UHFFFAOYSA-N 389.406 389.16992 C(CCNCC(O)C1=CC(O)=CC(=C1)O)N2C3=C(N=C2)N(C)C(N(C3=O)C)=O Drug_Central:2368|CAS:54063-54-6 chebi_ontology owl:Class CHEBI:150318 biolink:NamedThing N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-Acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide chebi589dcat7 Man(a1-6)Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc|WURCS=2.0/5,5,4/[a2122h-1x_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a1221m-1a_1-5]/1-2-3-4-5/a4-b1_a6-e1_b4-c1_c6-d1|alpha-D-manno-hexopyranosyl-(1->6)-beta-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-[6-deoxy-alpha-L-galacto-hexopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-gluco-hexopyranose 0 C34H58N2O25 InChI=1S/C34H58N2O25/c1-8-17(41)22(46)25(49)32(55-8)54-7-14-29(20(44)15(30(52)56-14)35-9(2)39)60-31-16(36-10(3)40)21(45)28(12(5-38)58-31)61-34-27(51)24(48)19(43)13(59-34)6-53-33-26(50)23(47)18(42)11(4-37)57-33/h8,11-34,37-38,41-52H,4-7H2,1-3H3,(H,35,39)(H,36,40)/t8-,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25-,26-,27-,28+,29+,30?,31-,32+,33-,34-/m0/s1 WWRYBASNYSZURS-VDDVFXESSA-N 894.827 894.33287 O([C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO)[C@H](O)[C@H]1NC(=O)C)CO)[C@H]4[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]4CO[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)O GlyGen:G35528XC|GlyTouCan:G35528XC chebi_ontology owl:Class CHEBI:160034 biolink:NamedThing Asn-Phe-Val chebi589dcat7 (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid 0 C18H26N4O5 InChI=1S/C18H26N4O5/c1-10(2)15(18(26)27)22-17(25)13(8-11-6-4-3-5-7-11)21-16(24)12(19)9-14(20)23/h3-7,10,12-13,15H,8-9,19H2,1-2H3,(H2,20,23)(H,21,24)(H,22,25)(H,26,27)/t12-,13-,15-/m0/s1 UYCPJVYQYARFGB-YDHLFZDLSA-N 378.429 378.19032 O=C(N[C@@H](C(C)C)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC(=O)N)CC1=CC=CC=C1 chebi_ontology owl:Class CHEBI:69690 biolink:NamedThing Salvadione C chebi589dcat7 0 C30H40O5 InChI=1S/C30H40O5/c1-7-18-13-19-21-25(6,33)16-34-30-23(32)29(21,17(2)3)22(31)26(14-18)12-9-20-24(4,5)10-8-11-27(20,35-30)15-28(19,26)30/h7,13,17,19-21,33H,1,8-12,14-16H2,2-6H3/t19-,20+,21+,25-,26+,27+,28+,29-,30+/m1/s1 FOQBZJXMAZZAIA-NQWLPLNFSA-N 480.63560 480.28757 [H][C@@]12CC[C@@]34CC(C=C)=C[C@]5([H])[C@@]6([H])[C@](C)(O)CO[C@]7(O[C@@]1(CCCC2(C)C)C[C@@]357)C(=O)[C@@]6(C(C)C)C4=O PMID:21967089 chebi_ontology owl:Class CHEBI:38104 biolink:NamedThing oxacycle Any organic heterocyclic compound containing at least one ring oxygen atom. chebi589dcat7 heterocyclic organooxygen compounds|oxacycles|organooxygen heterocyclic compounds PMID:17134300 chebi_ontology owl:Class CHEBI:83396 biolink:NamedThing (S)-fipronil A 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile that has S configuration at the sulfoxide. chebi589dcat7 (S)-(+)-fipronil|(+)-fipronil|5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(S)-(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile 0 C12H4Cl2F6N4OS InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2/t26-/m0/s1 ZOCSXAVNDGMNBV-SANMLTNESA-N 437.14800 435.93871 Nc1c([S@+]([O-])C(F)(F)F)c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N PMID:20821427|PMID:25077813|PMID:19355792|PMID:24899256|PMID:23109279|PMID:17687584|PMID:17562454|Reaxys:11246528|PMID:14667049|PMID:24742550|PMID:22502899|PMID:18835630 chebi_ontology owl:Class CHEBI:83394 biolink:NamedThing 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile A member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfinyl, and amino groups, respectively. chebi589dcat7 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile 0 C12H4Cl2F6N4OS InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 ZOCSXAVNDGMNBV-UHFFFAOYSA-N 437.14800 435.93871 Nc1c(c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F VSDB:316|LINCS:LSM-1608|PPDB:316 chebi_ontology owl:Class CHEBI:157208 biolink:NamedThing (2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid chebi589dcat7 NeuAc(a2-3)Gal(b1-3)[NeuAc(a2-6)]GalNAc(b1-4)[NeuAc(a2-3)]Gal(b1-4)Glc|5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-beta-D-galacto-hexopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->6)]-2-acetamido-2-deoxy-beta-D-galacto-hexopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)]-beta-D-galacto-hexopyranosyl-(1->4)-D-gluco-hexopyranose|WURCS=2.0/4,7,6/[a2122h-1x_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][a2112h-1b_1-5_2*NCC/3=O]/1-2-3-4-2-3-3/a4-b1_b3-c2_b4-d1_d3-e1_d6-g2_e3-f2 0 C59H96N4O45 InChI=1S/C59H96N4O45/c1-15(70)60-29-19(74)5-57(54(90)91,104-45(29)33(80)22(77)8-64)96-14-28-37(84)44(103-52-40(87)48(36(83)25(11-67)98-52)107-58(55(92)93)6-20(75)30(61-16(2)71)46(105-58)34(81)23(78)9-65)32(63-18(4)73)51(100-28)102-43-27(13-69)99-53(101-42-26(12-68)97-50(89)39(86)38(42)85)41(88)49(43)108-59(56(94)95)7-21(76)31(62-17(3)72)47(106-59)35(82)24(79)10-66/h19-53,64-69,74-89H,5-14H2,1-4H3,(H,60,70)(H,61,71)(H,62,72)(H,63,73)(H,90,91)(H,92,93)(H,94,95)/t19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36-,37-,38+,39+,40+,41+,42+,43-,44+,45+,46+,47+,48-,49+,50?,51-,52-,53-,57+,58-,59-/m0/s1 VVLIVNLBGFKOTA-NYKZWZFZSA-N 1581.400 1580.53466 O([C@@H]1[C@H](O[C@]2(O[C@H]([C@H](NC(=O)C)[C@@H](O)C2)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O)[C@@H]4O[C@@H]([C@H](O)[C@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O[C@]6(O[C@H]([C@H](NC(=O)C)[C@@H](O)C6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)CO)[C@H]4NC(=O)C)CO[C@]7(O[C@H]([C@H](NC(=O)C)[C@@H](O)C7)[C@H](O)[C@H](O)CO)C(O)=O GlyTouCan:G17486WU|GlyGen:G17486WU chebi_ontology owl:Class CHEBI:51084 biolink:NamedThing inorganic nitrate salt chebi589dcat7 inorganic nitrates|inorganic nitrate salts chebi_ontology owl:Class CHEBI:24835 biolink:NamedThing inorganic molecular entity A molecular entity that contains no carbon. chebi589dcat7 inorganic compounds|inorganic entity|anorganische Verbindungen|inorganic molecular entities|inorganics chebi_ontology owl:Class CHEBI:119086 biolink:NamedThing 2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[(3-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-(4-phenylphenyl)acetamide chebi589dcat7 0 C28H31N3O5 InChI=1S/C28H31N3O5/c1-35-23-9-5-8-22(16-23)30-28(34)31-25-15-14-24(36-26(25)18-32)17-27(33)29-21-12-10-20(11-13-21)19-6-3-2-4-7-19/h2-13,16,24-26,32H,14-15,17-18H2,1H3,(H,29,33)(H2,30,31,34)/t24-,25+,26-/m0/s1 LTCMWRCKDZHFDM-NXCFDTQHSA-N 489.564 489.22637 COC1=CC=CC(=C1)NC(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4 LINCS:LSM-30535 chebi_ontology owl:Class CHEBI:86290 biolink:NamedThing 6-bromoindirubin-3'-oxime A member of the class of biindoles that is indirubin substituted at position 6 by a bromo group and in which the keto group at position 3' has undergone condensation with hydroxylamine to form the corresponding oxime. chebi589dcat7 (2Z,3E)-6'-bromo-2,3'-biindole-2',3(1H,1'H)-dione 3-oxime|6-BIO|(2Z,3E)-6-Bromoindirubin-3'-oxime|(3Z)-6-bromo-3-[(3E)-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-ylidene]-1,3-dihydro-2H-indol-2-one 0 C16H10BrN3O2 InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18,22H,(H,19,21)/b15-13-,20-14+ DDLZLOKCJHBUHD-WAVHTBQISA-N 356.17400 354.99564 O\N=C1\C(\Nc2ccccc\12)=C1\C(=O)Nc2cc(Br)ccc12 CHEBI:47271 PMID:25437011|PMID:25592083|PMID:25869056|PDBeChem:BRW|PMID:25329250|PMID:25130776|PMID:25727520|Reaxys:9653830 chebi_ontology owl:Class CHEBI:37141 biolink:NamedThing organobromine compound A compound containing at least one carbon-bromine bond. chebi589dcat7 an organobromine molecule|bromoorganic compound|organobromide compound|organobromide|organobromide compounds|organobromides|organobromine compound|organobromine compounds 0 BrR 79.904 78.91834 *Br Wikipedia:Organobromine_compound|MetaCyc:Bromide chebi_ontology owl:Class CHEBI:95522 biolink:NamedThing N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-(4-methyl-1-piperazinyl)benzamide chebi589dcat7 0 C28H43N7O4 InChI=1S/C28H43N7O4/c1-21-17-34(22(2)19-36)27(37)6-5-11-35-25(16-29-30-35)20-39-26(21)18-32(4)28(38)23-7-9-24(10-8-23)33-14-12-31(3)13-15-33/h7-10,16,21-22,26,36H,5-6,11-15,17-20H2,1-4H3/t21-,22-,26+/m1/s1 MSGDIDWYZNYHQU-DRLORSAXSA-N 541.687 541.33765 C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC=C(C=C3)N4CCN(CC4)C)[C@H](C)CO LINCS:LSM-6901 chebi_ontology owl:Class CHEBI:153634 biolink:NamedThing N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-Acetamido-5-[(2S,3S,4S,5R,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide chebi589dcat7 WURCS=2.0/4,11,10/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5]/1-1-2-3-1-4-3-1-4-1-4/a4-b1_b4-c1_c3-d1_c6-g1_d2-e1_e4-f1_g2-h1_g6-j1_h4-i1_j4-k1|beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-alpha-D-manno-hexopyranosyl-(1->3)-[beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-[beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->6)]-alpha-D-manno-hexopyranosyl-(1->6)]-beta-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranose|Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)b-GlcNAc 0 C76H127N5O56 InChI=1S/C76H127N5O56/c1-17(91)77-33-44(102)58(26(10-86)119-66(33)116)130-68-35(79-19(3)93)46(104)62(30(14-90)125-68)134-74-57(115)63(135-76-65(52(110)41(99)25(9-85)123-76)137-70-37(81-21(5)95)48(106)61(29(13-89)127-70)133-73-56(114)51(109)40(98)24(8-84)122-73)43(101)32(128-74)16-118-75-64(136-69-36(80-20(4)94)47(105)60(28(12-88)126-69)132-72-55(113)50(108)39(97)23(7-83)121-72)53(111)42(100)31(129-75)15-117-67-34(78-18(2)92)45(103)59(27(11-87)124-67)131-71-54(112)49(107)38(96)22(6-82)120-71/h22-76,82-90,96-116H,6-16H2,1-5H3,(H,77,91)(H,78,92)(H,79,93)(H,80,94)(H,81,95)/t22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42-,43-,44-,45+,46-,47-,48-,49+,50+,51+,52+,53+,54-,55-,56-,57+,58-,59-,60-,61-,62-,63+,64+,65+,66-,67-,68+,69+,70+,71+,72+,73+,74+,75+,76-/m1/s1 RDRATMAABXASQV-CXCXVSFXSA-N 2006.831 2005.72437 O([C@H]1[C@H](O)[C@H](O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O)[C@H]1O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O)[C@H]6O)CO)[C@H](O)[C@H]5NC(=O)C)CO)CO[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@H](O)[C@H](O)[C@H]8O)CO)[C@@H](O)[C@H]7NC(=O)C)CO)[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O[C@@H]%10O[C@@H]([C@@H](O[C@@H]%11O[C@@H]([C@H](O)[C@H](O)[C@H]%11O)CO)[C@H](O)[C@H]%10NC(=O)C)CO)CO GlyTouCan:G79809MM|GlyGen:G79809MM chebi_ontology owl:Class CHEBI:123801 biolink:NamedThing 1-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea chebi589dcat7 0 C29H42N4O5 InChI=1S/C29H42N4O5/c1-20-18-33(21(2)19-34)28(35)25-16-24(32-29(36)31-23-11-6-5-7-12-23)13-14-26(25)38-22(3)10-8-9-15-37-27(20)17-30-4/h5-7,11-14,16,20-22,27,30,34H,8-10,15,17-19H2,1-4H3,(H2,31,32,36)/t20-,21-,22-,27-/m0/s1 HNFJEPMYRFFBAZ-LFYAFONDSA-N 526.669 526.31552 C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CNC LINCS:LSM-35243 chebi_ontology owl:Class CHEBI:69257 biolink:NamedThing nigerapyrone B A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 4,6-dimethylbiphenyl-2-yl group at position 6. It has been isolated from an endophytic fungus, Aspergillus niger. chebi589dcat7 6-(4,6-dimethylbiphenyl-2-yl)-4-methoxy-3-methyl-2H-pyran-2-one 0 C21H20O3 InChI=1S/C21H20O3/c1-13-10-14(2)20(16-8-6-5-7-9-16)17(11-13)19-12-18(23-4)15(3)21(22)24-19/h5-12H,1-4H3 GORRUIALEVAHBX-UHFFFAOYSA-N 320.38170 320.14124 COc1cc(oc(=O)c1C)-c1cc(C)cc(C)c1-c1ccccc1 PMID:21774474|Reaxys:21856166 chebi_ontology owl:Class CHEBI:141192 biolink:NamedThing alpha-D-GalNAc-(1->3)-beta-D-GalNAc-(1->3)-(alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4))-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-ceramide chebi589dcat7 globoside Fuc-Branched-Forssman|fucosyl-branched-Forssman|N-acetyl-beta-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-(alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4))-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide 0 C58H96N4O42R2 1521.387 1520.54991 [C@@H]1([C@H](O[C@@H](O[C@@H]2[C@H]([C@@H](O[C@H]3[C@H](O[C@@H](O[C@@H]4[C@H](O[C@@H](OC[C@@H]([C@@H](*)O)NC(=O)*)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO)O[C@@H]([C@@H]2O[C@@H]5O[C@@H]([C@H](O)[C@@H]([C@H]5NC(C)=O)O[C@H]6[C@@H]([C@H]([C@@H](O)[C@H](O6)CO)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)CO)CO)O)[C@@H]([C@H]1O[C@@H]8[C@@H]([C@H]([C@@H](O)[C@H](O8)CO)O)NC(C)=O)NC(C)=O)CO)O PMID:414913 chebi_ontology owl:Class CHEBI:36644 biolink:NamedThing glycooctaosylceramide An oligoglycosylceramide consisting of a glycooctaosyl moiety attached to the ceramide oxygen with an unspecified N-acyl substituent attached to the ceramide nitrogen. chebi589dcat7 chebi_ontology owl:Class CHEBI:33416 biolink:NamedThing fullerene A compound composed solely of an even number of carbon atoms, which form a cage-like fused-ring polycyclic system with twelve five-membered rings and the rest six-membered rings. The term has been broadened to include any closed cage structure consisting entirely of three-coordinate carbon atoms. chebi589dcat7 fullerenos|fullereno|fullerene|fulereno|fulerenos|fullerenes|Fulleren chebi_ontology owl:Class CHEBI:33415 biolink:NamedThing elemental carbon chebi589dcat7 carbon CAS:82600-58-6|CAS:7440-44-0|Gmelin:8868 chebi_ontology owl:Class CHEBI:128666 biolink:NamedThing cyclobutyl-[(2S,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-2-(hydroxymethyl)-4-(propylaminomethyl)-1-azetidinyl]methanone chebi589dcat7 0 C25H36N2O2 InChI=1S/C25H36N2O2/c1-2-15-26-16-22-24(23(17-28)27(22)25(29)21-9-6-10-21)20-13-11-19(12-14-20)18-7-4-3-5-8-18/h7,11-14,21-24,26,28H,2-6,8-10,15-17H2,1H3/t22-,23+,24+/m0/s1 KOXCBNLBJCZVJF-RBZQAINGSA-N 396.566 396.27768 CCCNC[C@H]1[C@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=C(C=C3)C4=CCCCC4 LINCS:LSM-40220 chebi_ontology owl:Class CHEBI:144121 biolink:NamedThing Baeomycesic acid chebi589dcat7 0 C19H18O8 InChI=1S/C19H18O8/c1-8-5-12(10(3)16(21)14(8)18(23)24)27-19(25)15-9(2)6-13(26-4)11(7-20)17(15)22/h5-7,21-22H,1-4H3,(H,23,24) DUIBXZLCROUOFD-UHFFFAOYSA-N 374.342 374.100 O=C(OC1=C(C(O)=C(C(=O)O)C(=C1)C)C)C2=C(O)C(=C(OC)C=C2C)C=O chebi_ontology owl:Class CHEBI:153598 biolink:NamedThing N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-Acetamido-5-[(2S,3S,4S,5R,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,5-bis[[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide chebi589dcat7 Gal(b1-3)Gal(b1-4)GlcNAc(b1-2)[Gal(b1-3)Gal(b1-4)GlcNAc(b1-4)]Man(a1-3)[Gal(b1-3)Gal(b1-4)GlcNAc(b1-2)Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc|WURCS=2.0/6,15,14/[a2122h-1x_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][a1221m-1a_1-5]/1-2-3-4-2-5-5-2-5-5-4-2-5-5-6/a4-b1_a6-o1_b4-c1_c3-d1_c6-k1_d2-e1_d4-h1_e4-f1_f3-g1_h4-i1_i3-j1_k2-l1_l4-m1_m3-n1|beta-D-galacto-hexopyranosyl-(1->3)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-[beta-D-galacto-hexopyranosyl-(1->3)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)]-alpha-D-manno-hexopyranosyl-(1->3)-[beta-D-galacto-hexopyranosyl-(1->3)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-alpha-D-manno-hexopyranosyl-(1->6)]-beta-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-[6-deoxy-alpha-L-galacto-hexopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-gluco-hexopyranose 0 C100H167N5O75 InChI=1S/C100H167N5O75/c1-21-46(123)60(137)65(142)91(154-21)152-20-40-79(55(132)41(86(151)155-40)101-22(2)118)170-88-43(103-24(4)120)57(134)77(35(15-114)164-88)174-98-73(150)83(54(131)39(168-98)19-153-99-84(64(141)50(127)30(10-109)162-99)179-89-44(104-25(5)121)58(135)75(36(16-115)165-89)172-96-71(148)81(52(129)32(12-111)160-96)176-93-67(144)62(139)48(125)28(8-107)157-93)178-100-85(180-90-45(105-26(6)122)59(136)76(37(17-116)166-90)173-97-72(149)82(53(130)33(13-112)161-97)177-94-68(145)63(140)49(126)29(9-108)158-94)69(146)78(38(18-117)167-100)169-87-42(102-23(3)119)56(133)74(34(14-113)163-87)171-95-70(147)80(51(128)31(11-110)159-95)175-92-66(143)61(138)47(124)27(7-106)156-92/h21,27-100,106-117,123-151H,7-20H2,1-6H3,(H,101,118)(H,102,119)(H,103,120)(H,104,121)(H,105,122)/t21-,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45-,46+,47-,48-,49-,50+,51-,52-,53-,54+,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65-,66+,67+,68+,69-,70+,71+,72+,73-,74+,75+,76+,77+,78+,79+,80-,81-,82-,83-,84-,85-,86?,87-,88-,89-,90-,91+,92-,93-,94-,95-,96-,97-,98-,99-,100+/m0/s1 ZXGADKNTQJMUBM-OJKRUWNUSA-N 2639.396 2637.94075 O([C@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O)CO)[C@H](O)[C@H]2NC(=O)C)CO)[C@H](O)[C@@H]1O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O[C@@H]7O[C@@H]([C@H](O)[C@H](O)[C@H]7O)CO)[C@H]6O)CO)[C@H](O)[C@@H]5NC(=O)C)CO)CO)[C@@H]8[C@H](O)[C@@H](O[C@@H]([C@H]8O)CO[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O[C@@H]%10O[C@@H]([C@@H](O[C@@H]%11O[C@@H]([C@H](O)[C@H](O[C@@H]%12O[C@@H]([C@H](O)[C@H](O)[C@H]%12O)CO)[C@H]%11O)CO)[C@H](O)[C@H]%10NC(=O)C)CO)CO)O[C@H]%13[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]%13CO)O[C@H]%14[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]%14CO[C@@H]%15O[C@H]([C@@H](O)[C@@H](O)[C@@H]%15O)C)O GlyGen:G79662AK|GlyTouCan:G79662AK chebi_ontology owl:Class CHEBI:136511 biolink:NamedThing manganese dioxide A manganese molecular entity with formula MnO2. chebi589dcat7 MnO2|manganese(IV) oxide|manganese(IV) dioxide|black manganese oxide|Mangandioxid|manganese superoxide|manganese peroxide|bis(oxido)manganese|manganese binoxide 0 MnO2 InChI=1S/Mn.2O NUJOXMJBOLGQSY-UHFFFAOYSA-N 86.937 86.92787 [Mn](=O)=O CAS:1313-13-9|PMID:27869184|PMID:27853275|Reaxys:11323289|Wikipedia:Manganese_dioxide|PMID:28145407|PMID:27436142|MetaCyc:CPD-12610|PMID:26845107|Chemspider:14117 chebi_ontology owl:Class CHEBI:133331 biolink:NamedThing metal oxide An inorganic oxide that is an oxide of any metal. chebi589dcat7 metal oxides chebi_ontology owl:Class CHEBI:175366 biolink:NamedThing meta-O-Dealkylated flecainide lactam chebi589dcat7 5-hydroxy-N-[(6-oxopiperidin-2-yl)methyl]-2-(2,2,2-triluoroethoxy)benzamide 0 C15H17F3N2O4 InChI=1S/C15H17F3N2O4/c16-15(17,18)8-24-12-5-4-10(21)6-11(12)14(23)19-7-9-2-1-3-13(22)20-9/h4-6,9,21H,1-3,7-8H2,(H,19,23)(H,20,22) OIOMUGZSHNAEMH-UHFFFAOYSA-N 346.306 346.11404 FC(F)(F)COC1=C(C(=O)NCC2NC(=O)CCC2)C=C(O)C=C1 HMDB:HMDB0060832|Chemspider:8648195 chebi_ontology owl:Class CHEBI:67532 biolink:NamedThing prenylcandidusin C A member of the class of dibenzofurans that is 3,6,9-trimethoxydibenzo[b,d]furan-2-ol substituted by a 4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl substituent at position 3. It has been isolated from Aspergillus taichungensis. chebi589dcat7 7-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3,6,9-trimethoxydibenzo[b,d]furan-2-ol 0 C26H26O6 InChI=1S/C26H26O6/c1-14(2)6-7-16-10-15(8-9-19(16)27)17-12-23(30-4)24-18-11-20(28)22(29-3)13-21(18)32-26(24)25(17)31-5/h6,8-13,27-28H,7H2,1-5H3 HWBQSNYBSJLMIS-UHFFFAOYSA-N 434.48100 434.17294 COc1cc2oc3c(OC)c(cc(OC)c3c2cc1O)-c1ccc(O)c(CC=C(C)C)c1 Reaxys:21577513|PMID:21486068 chebi_ontology owl:Class CHEBI:38922 biolink:NamedThing dibenzofurans Any organic heterotricyclic compound based on a dibenzofuran skeleton and its substituted derivatives thereof. chebi589dcat7 chebi_ontology owl:Class CHEBI:68034 biolink:NamedThing Eusynstyelamide F chebi589dcat7 (2S,3R,4S)-1-(4-aminobutyl)-3-(6-bromo-1H-indol-3-yl)-4-[(6-bromo-1H-indol-3-yl)methyl]-N-[4-(diaminomethylideneamino)butyl]-2,4-dihydroxy-5-oxopyrrolidine-2-carboxamide 0 C31H38Br2N8O4 InChI=1S/C31H38Br2N8O4/c32-19-5-7-21-18(16-39-24(21)13-19)15-30(44)26(23-17-40-25-14-20(33)6-8-22(23)25)31(45,41(28(30)43)12-4-1-9-34)27(42)37-10-2-3-11-38-29(35)36/h5-8,13-14,16-17,26,39-40,44-45H,1-4,9-12,15,34H2,(H,37,42)(H4,35,36,38)/t26-,30+,31+/m1/s1 RPGMNINLCSRHGB-JZRGNDHQSA-N 746.49300 744.13828 NCCCCN1C(=O)[C@](O)(Cc2c[nH]c3cc(Br)ccc23)[C@@H](c2c[nH]c3cc(Br)ccc23)[C@]1(O)C(=O)NCCCCNC(N)=N PMID:21370896 chebi_ontology owl:Class CHEBI:92022 biolink:NamedThing 1-phenyl-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one chebi589dcat7 0 C18H18O4 InChI=1S/C18H18O4/c1-20-16-11-13(12-17(21-2)18(16)22-3)9-10-15(19)14-7-5-4-6-8-14/h4-12H,1-3H3 MFDFEQQOFGIZAS-UHFFFAOYSA-N 298.334 298.12051 COC1=CC(=CC(=C1OC)OC)C=CC(=O)C2=CC=CC=C2 LINCS:LSM-1995 chebi_ontology owl:Class CHEBI:141584 biolink:NamedThing cytidine 3'-phospho-5'-diphosphoramidate(4-) Major microspecies at pH 7.3 chebi589dcat7 cytidine 3'-phospho-5'-diphosphoramidate -4 C9H13N4O13P3 InChI=1S/C9H17N4O13P3/c10-5-1-2-13(9(15)12-5)8-6(14)7(25-28(18,19)20)4(24-8)3-23-29(21,22)26-27(11,16)17/h1-2,4,6-8,14H,3H2,(H,21,22)(H2,10,12,15)(H3,11,16,17)(H2,18,19,20)/p-4/t4-,6-,7-,8-/m1/s1 IBTJOXBAHPGOJB-XVFCMESISA-J 478.140 477.97139 [C@H]1(O)[C@H](N2C(N=C(C=C2)N)=O)O[C@H](COP(OP(=O)(N)[O-])(=O)[O-])[C@H]1OP(=O)([O-])[O-] PMID:29578334 chebi_ontology owl:Class CHEBI:60345 biolink:NamedThing organic phosphoramidate anion chebi589dcat7 chebi_ontology owl:Class CHEBI:99043 biolink:NamedThing LSM-10422 chebi589dcat7 0 C29H36N4O5 InChI=1S/C29H36N4O5/c1-18-14-33(19(2)16-34)28(35)25-13-9-8-12-24(25)23-11-7-6-10-22(23)17-37-26(18)15-32(5)29(36)30-27-20(3)31-38-21(27)4/h6-13,18-19,26,34H,14-17H2,1-5H3,(H,30,36)/t18-,19+,26-/m0/s1 SNXQORXMPHKSCQ-ANSQWYIGSA-N 520.621 520.26857 C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@H](C)CO LINCS:LSM-10422 chebi_ontology owl:Class CHEBI:47005 biolink:NamedThing beta-L-ribose chebi589dcat7 beta-L-ribofuranose|beta-L-Rib|WURCS=2.0/1,1,0/[a111h-1b_1-4]/1/ 0 C5H10O5 InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m0/s1 HMFHBZSHGGEWLO-FCAWWPLPSA-N 150.12990 150.05282 OC[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O GlyGen:G69976ZM|GlyTouCan:G69976ZM|Beilstein:1904882 chebi_ontology owl:Class CHEBI:47000 biolink:NamedThing L-ribofuranose An ribofuranose having L-configuration. chebi589dcat7 (3S,4R,5S)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol|WURCS=2.0/1,1,0/[a111h-1x_1-4]/1/|L-ribofuranose 0 C5H10O5 InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m0/s1 HMFHBZSHGGEWLO-OWMBCFKOSA-N 150.12990 150.05282 OC[C@@H]1OC(O)[C@@H](O)[C@H]1O GlyGen:G85582BO|GlyTouCan:G85582BO|Beilstein:1904879 chebi_ontology owl:Class CHEBI:162930 biolink:NamedThing Ser-Asn-Thr chebi589dcat7 (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid 0 C11H20N4O7 InChI=1S/C11H20N4O7/c1-4(17)8(11(21)22)15-10(20)6(2-7(13)18)14-9(19)5(12)3-16/h4-6,8,16-17H,2-3,12H2,1H3,(H2,13,18)(H,14,19)(H,15,20)(H,21,22)/t4-,5+,6+,8+/m1/s1 UGJRQLURDVGULT-LKXGYXEUSA-N 320.302 320.13320 O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CO)CC(=O)N)C(O)=O)C chebi_ontology owl:Class CHEBI:39195 biolink:NamedThing trithiane An organosulfur heterocyclic compound containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and three carbon atoms. chebi589dcat7 Trithian|trithiane 0 C3H6S3 138.278 137.96316 chebi_ontology owl:Class CHEBI:5987 biolink:NamedThing isobrucein A A quassinoid consisting of a heteropentacyclic skeleton containing a delta-lactone moiety which is substituted at the alpha-carbon by a 3-methylbutanoyloxy group. chebi589dcat7 methyl (1beta,11beta,12alpha,15beta)-1,11,12-trihydroxy-15-[(3-methylbutanoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oate 0 C26H34O11 InChI=1S/C26H34O11/c1-10(2)6-15(28)37-17-19-25-9-35-26(19,23(33)34-5)21(31)16(29)18(25)24(4)12(8-14(25)36-22(17)32)11(3)7-13(27)20(24)30/h7,10,12,14,16-21,29-31H,6,8-9H2,1-5H3/t12-,14+,16+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1 NTBOLWMPXFGUHO-FTSLJJEMSA-N 522.54160 522.21011 [H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@]4(OC[C@@]13[C@@]4([H])[C@@H](OC(=O)CC(C)C)C(=O)O2)C(=O)OC PMID:6619884|KNApSAcK:C00003717|KEGG:C08769|CAS:57629-50-2|Reaxys:5677582 chebi_ontology owl:Class CHEBI:27136 biolink:NamedThing triol A chemical compound containing three hydroxy groups. chebi589dcat7 triols chebi_ontology owl:Class CHEBI:68339 biolink:NamedThing multifidol glucoside A monosaccharide derivative that consists of multifidol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. Isolated from Acacia mearnsii, it exhibits anti-inflammatory activity. chebi589dcat7 3,5-dihydroxy-2-[(2S)-2-methylbutanoyl]phenyl beta-D-glucopyranoside 0 C17H24O9 InChI=1S/C17H24O9/c1-3-7(2)13(21)12-9(20)4-8(19)5-10(12)25-17-16(24)15(23)14(22)11(6-18)26-17/h4-5,7,11,14-20,22-24H,3,6H2,1-2H3/t7-,11+,14+,15-,16+,17+/m0/s1 MMJKSUJYDHTZJV-WVSKRKQGSA-N 372.36710 372.14203 CC[C@H](C)C(=O)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O PMID:21192716|Reaxys:6983743|PMID:16252923 chebi_ontology owl:Class CHEBI:138333 biolink:NamedThing diacylglycerol 33:5 chebi589dcat7 DG 33:5|diacylglycerol (33:5) 0 C36H60O5 89.070 572.44408 C(O*)C(O*)CO* chebi_ontology owl:Class CHEBI:170657 biolink:NamedThing PE(18:0/20:4(8Z,11Z,14Z,17Z)) chebi589dcat7 [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate 0 C43H78NO8P InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,41H,3-4,6,8-10,12,14-16,18,20-21,23,25-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,19-17-,24-22-/t41-/m1/s1 YEHAZLUVAZKVRO-PDWSRYNESA-N 768.070 767.54651 P(OC[C@H](OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCC)(OCCN)(O)=O HMDB:HMDB0009004|Chemspider:24768481 chebi_ontology owl:Class CHEBI:100735 biolink:NamedThing 1-[(5S,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea chebi589dcat7 0 C26H33FN4O5 InChI=1S/C26H33FN4O5/c1-16-13-31(18(3)32)17(2)15-36-23-12-21(29-26(34)28-20-8-6-7-19(27)11-20)9-10-22(23)25(33)30(4)14-24(16)35-5/h6-12,16-17,24H,13-15H2,1-5H3,(H2,28,29,34)/t16-,17+,24+/m0/s1 MGTDWSJKTZULMI-OBWXTZQISA-N 500.563 500.24350 C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C LINCS:LSM-12109 chebi_ontology owl:Class CHEBI:83743 biolink:NamedThing (S)-imazamox The (S)-enantiomer of 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-(methoxymethyl)nicotinic acid. chebi589dcat7 5-(methoxymethyl)-2-[(4S)-4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid|2-[(4S)-4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl]-5-(methoxymethyl)nicotinic acid|2-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-5-methoxymethylnicotinic acid 0 C15H19N3O4 InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)/t15-/m0/s1 NUPJIGQFXCQJBK-HNNXBMFYSA-N 305.330 305.13756 C1(=NC=C(C=C1C(=O)O)COC)C=2NC([C@](N2)(C)C(C)C)=O PMID:26508428|Reaxys:9277755 chebi_ontology owl:Class CHEBI:83742 biolink:NamedThing 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-(methoxymethyl)nicotinic acid A pyridinemonocarboxylic acid that is nicotinic acid which is substituted substituted at position 5 by a methoxymethyl group and at position 2 by a 4,5-dihydro-1H-imidazol-2-yl group, that in turn is substituted by isopropyl, methyl, and oxo groups at positions 4, 4, and 5, respectively. chebi589dcat7 5-(methoxymethyl)-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid|2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-(methoxymethyl)nicotinic acid 0 C15H19N3O4 InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) NUPJIGQFXCQJBK-UHFFFAOYSA-N 305.330 305.13756 C1(=NC=C(C=C1C(=O)O)COC)C2=NC(C(N2)(C)C(C)C)=O PPDB:392 chebi_ontology owl:Class CHEBI:141154 biolink:NamedThing ronidazole A carbamate ester that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by methyl and (carbamoyloxy)methyl groups, respectively. An antiprotozoal agent, it is used in veterinary medicine for the treatment of histomoniasis and swine dysentery. chebi589dcat7 ronidazolum|(1-methyl-5-nitro-1H-imidazol-2-yl)methyl carbamate|ronidazol|carbamic acid (1-methyl-5-nitro-2-imidazolyl)methyl ester|ronidazole|1-methyl-5-nitro-1H-imidazole-2-methanol carbamate ester 0 C6H8N4O4 InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11) PQFRTXSWDXZRRS-UHFFFAOYSA-N 200.152 200.05455 C=1(N(C(=NC1)COC(=O)N)C)[N+]([O-])=O CHEBI:94804 PMID:25059163|KEGG:D05752|PMID:21257565|PMID:937800|PMID:25141357|Wikipedia:Ronidazole|VSDB:2406|PMID:22711930|PMID:15287575|PMID:27423157|PMID:564505|PMID:28372197|CAS:7681-76-7|PMID:26662037|PMID:28665122 chebi_ontology owl:Class CHEBI:66150 biolink:NamedThing (2S)-(-)-kurarinone A trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 7, 2' and 4', a lavandulyl group at position 8 and a methoxy group at position 5. Isolated from the roots of Sophora flavescens, it exhibits cytotoxicity against human myeloid leukemia HL-60 cells. chebi589dcat7 7,2',4'-trihydroxy-8-lavandulyl-5-methoxyflavanone|(2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-2,3-dihydro-4H-chromen-4-one 0 C26H30O6 InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-21(29)12-24(31-5)25-22(30)13-23(32-26(19)25)18-9-8-17(27)11-20(18)28/h6,8-9,11-12,16,23,27-29H,3,7,10,13H2,1-2,4-5H3/t16-,23+/m1/s1 LTTQKYMNTNISSZ-MWTRTKDXSA-N 438.51280 438.20424 COc1cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O[C@@H](CC(=O)c12)c1ccc(O)cc1O PMID:10843587|Reaxys:9739392|PMID:22932446|LIPID_MAPS_instance:LMPK12140499|Patent:WO2005095375|PMID:21831037|PMID:23333426|Patent:CN102018697|KEGG:C17446 chebi_ontology owl:Class CHEBI:75048 biolink:NamedThing dabrafenib mesylate A methanesulfonate (mesylate) salt prepared from equimolar amounts of dabrafenib and methanesulfonic acid. Used for treatment of metastatic melanoma. chebi589dcat7 N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide methanesulfonate|Tafinlar|GSK 2118436|dabrafenib monomesylate|GSK 2118436B 0 C24H24F3N5O5S3 InChI=1S/C23H20F3N5O2S2.CH4O3S/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25;1-5(2,3)4/h4-11,31H,1-3H3,(H2,27,28,29);1H3,(H,2,3,4) YKGMKSIHIVVYKY-UHFFFAOYSA-N 615.66800 615.08917 CS(O)(=O)=O.CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(s1)-c1ccnc(N)n1 Wikipedia:Dabrafenib|Reaxys:19690182|Patent:WO2011047238|KEGG:D10104|PMID:23881668|PMID:23035153|CAS:1195768-06-9|PMID:23102194 chebi_ontology owl:Class CHEBI:38037 biolink:NamedThing methanesulfonate salt chebi589dcat7 mesylate salts|mesylate salt|methanesulfonate salts chebi_ontology owl:Class CHEBI:164964 biolink:NamedThing Tyr-Arg-Met chebi589dcat7 (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulanylbutanoic acid 0 C20H32N6O5S InChI=1S/C20H32N6O5S/c1-32-10-8-16(19(30)31)26-18(29)15(3-2-9-24-20(22)23)25-17(28)14(21)11-12-4-6-13(27)7-5-12/h4-7,14-16,27H,2-3,8-11,21H2,1H3,(H,25,28)(H,26,29)(H,30,31)(H4,22,23,24)/t14-,15-,16-/m0/s1 JBBYKPZAPOLCPK-JYJNAYRXSA-N 468.570 468.21549 S(CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CCCN=C(N)N)C(O)=O)C chebi_ontology owl:Class CHEBI:42491 biolink:NamedThing flavone The simplest member of the class of flavones that consists of 4H-chromen-4-one bearing a phenyl substituent at position 2. chebi589dcat7 2-phenylchromone|2-phenyl-4H-benzopyran-4-one|2-phenyl-4H-1-benzopyran-4-one|Flavone|2-phenyl-gamma-benzopyrone|2-phenyl-4H-chromen-4-one|Flavon|2-PHENYL-4H-CHROMEN-4-ONE|flavone|2-Phenyl-4-chromone|2-Phenyl-4-benzopyron|2-Phenylbenzopyran-4-one 0 C15H10O2 InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H VHBFFQKBGNRLFZ-UHFFFAOYSA-N 222.23870 222.06808 O=c1cc(oc2ccccc12)-c1ccccc1 CHEBI:5076|CHEBI:42486 PMID:11370674|Gmelin:1224858|PDBeChem:FLN|MetaCyc:CPD-8485|Beilstein:157598|DrugBank:DB07776|KEGG:C10043|KNApSAcK:C00001040|HMDB:HMDB0003075|PMID:17347140|PMID:18596412|LIPID_MAPS_instance:LMPK12110097|KEGG:C15608|Reaxys:157598|CAS:525-82-6|PMID:12063116 chebi_ontology owl:Class CHEBI:24043 biolink:NamedThing flavones A member of the class of flavonoid with a 2-aryl-1-benzopyran-4-one (2-arylchromen-4-one) skeleton and its substituted derivatives. chebi589dcat7 2-aryl-1-benzopyran-4-one|2-arylchromen-4-one|a flavone|2-aryl-1-benzopyran-4-ones|2-arylchromen-4-ones 0 C15O2R10 212.160 211.98983 O1C2=C(C(C(=C1C3=C(C(=C(C(=C3*)*)*)*)*)*)=O)C(=C(C(=C2*)*)*)* Wikipedia:Flavone|MetaCyc:Flavones chebi_ontology owl:Class CHEBI:135623 biolink:NamedThing ambuside chebi589dcat7 m-Benzenedisulfonamide|ambusid 0 C13H16ClN3O5S2 InChI=1S/C13H16ClN3O5S2/c1-3-5-17-24(21,22)13-8-12(23(15,19)20)10(14)7-11(13)16-6-4-9(2)18/h3-4,6-8,17-18H,1,5H2,2H3,(H2,15,19,20) SGYBHNVEILSSGC-UHFFFAOYSA-N 393.869 393.02199 S(NCC=C)(=O)(=O)C1=C(N=CC=C(C)O)C=C(C(=C1)S(N)(=O)=O)Cl Drug_Central:3668|CAS:3754-19-6 chebi_ontology owl:Class CHEBI:72443 biolink:NamedThing tetramethylrosamine chloride The chloride salt of tetramethylrosamine. Used as a red-orange fluorescent dye. chebi589dcat7 6-(dimethylamino)-N,N-dimethyl-9-phenyl-3H-xanthen-3-iminium chloride 0 C23H23ClN2O InChI=1S/C23H23N2O.ClH/c1-24(2)17-10-12-19-21(14-17)26-22-15-18(25(3)4)11-13-20(22)23(19)16-8-6-5-7-9-16;/h5-15H,1-4H3;1H/q+1;/p-1 KXVADGBQPMPMIQ-UHFFFAOYSA-M 378.89500 378.14989 [Cl-].CN(C)c1ccc2c(-c3ccccc3)c3ccc(cc3oc2c1)=[N+](C)C PMID:2018489|Reaxys:3923809 chebi_ontology owl:Class CHEBI:67855 biolink:NamedThing pescaprein XXV A resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. chebi589dcat7 0 C71H114O25 InChI=1S/C71H114O25/c1-10-12-14-15-16-17-20-23-31-37-49(73)91-65-64(96-67-55(79)53(77)51(75)41(5)83-67)60(93-68-56(80)61(58(43(7)85-68)92-66(82)40(3)4)90-50(74)39-38-46-32-27-25-28-33-46)45(9)87-71(65)94-59-44(8)86-69-57(81)62(59)89-48(72)36-30-24-21-18-19-22-29-35-47(34-26-13-11-2)88-70-63(95-69)54(78)52(76)42(6)84-70/h25,27-28,32-33,38-45,47,51-65,67-71,75-81H,10-24,26,29-31,34-37H2,1-9H3/b39-38+/t41-,42+,43-,44-,45-,47-,51-,52-,53+,54-,55+,56+,57+,58-,59-,60-,61-,62-,63+,64+,65+,67-,68-,69-,70-,71-/m0/s1 GEIFMZOIUWDOQZ-DQRIPJEXSA-N 1367.64990 1366.76492 CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)\C=C\c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O PMID:21338052|Reaxys:21523284 chebi_ontology owl:Class CHEBI:63566 biolink:NamedThing pentasaccharide derivative An oligosaccharide derivative that is formally obtained from a pentasaccharide. chebi589dcat7 pentasaccharide derivatives chebi_ontology owl:Class CHEBI:123223 biolink:NamedThing 1-cyclohexyl-5-(2-phenoxyethylthio)tetrazole chebi589dcat7 0 C15H20N4OS InChI=1S/C15H20N4OS/c1-3-7-13(8-4-1)19-15(16-17-18-19)21-12-11-20-14-9-5-2-6-10-14/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2 OBEVICZVSRHMBU-UHFFFAOYSA-N 304.412 304.13578 C1CCC(CC1)N2C(=NN=N2)SCCOC3=CC=CC=C3 LINCS:LSM-34665 chebi_ontology owl:Class CHEBI:144057 biolink:NamedThing (9Z)-17-hydroxyoctadec-9-enoate 17-O-beta-D-glucoside A long-chain fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-beta-D-glucoside. chebi589dcat7 (9Z)-17-(beta-D-glucopyranosyloxy)octadec-9-enoate|17-(beta-D-glucosyloxy)oleate|17-hydroxyooleate 17-O-beta-D-glucoside|(9Z)-17-hydroxyoctadec-9-enoate 17-O-beta-D-glucoside -1 C24H43O8 InChI=1S/C24H44O8/c1-18(31-24-23(30)22(29)21(28)19(17-25)32-24)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-20(26)27/h2-3,18-19,21-25,28-30H,4-17H2,1H3,(H,26,27)/p-1/b3-2-/t18?,19-,21-,22+,23-,24-/m1/s1 URYIEBAECVJCIQ-GBUXOBLISA-M 459.601 459.29634 [O-]C(CCCCCCC/C=C\CCCCCCC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)=O PMID:21073653|PMID:26298016 chebi_ontology owl:Class CHEBI:82680 biolink:NamedThing monounsaturated fatty acid anion Any unsaturated fatty acid anion with one double or triple bond in the fatty acid chain. chebi589dcat7 monounsaturated fatty acid anions -1 CO2R 44.010 43.98983 [O-]C([*])=O chebi_ontology owl:Class CHEBI:110788 biolink:NamedThing 2-methoxy-N-[(4S,7S,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide chebi589dcat7 0 C28H39N3O6 InChI=1S/C28H39N3O6/c1-19-14-31(15-21-9-7-8-10-24(21)35-5)20(2)17-37-25-12-11-22(29-27(32)18-34-4)13-23(25)28(33)30(3)16-26(19)36-6/h7-13,19-20,26H,14-18H2,1-6H3,(H,29,32)/t19-,20-,26-/m0/s1 PWYLLXJABFYBFY-DYLHXGEVSA-N 513.627 513.28389 C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3OC LINCS:LSM-22232 chebi_ontology owl:Class CHEBI:145006 biolink:NamedThing N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d18:0)(1-) chebi589dcat7 a neolactoside IV(3)-beta-[NeuAc-alpha-(2->3)-Gal-beta-(1->3)-[Fuc-alpha-(1->4)]-GlcNAc],III(3)-alpha-Fuc-nLc4Cer(d18:0)|alpha-NeuNAc-(2->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:0)(1-)|N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphinganine(1-) -1 C82H140N4O49R 1965.990 1964.85862 O([C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@]7(O[C@@]([C@@H]([C@H](C7)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(=O)[O-])O)NC(C)=O)O)CO)O[C@@H]8[C@H]([C@@H](O[C@@H]([C@@H]8O)CO)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)OC[C@@H]([C@@H](CCCCCCCCCCCCCCC)O)NC(=O)*)O)O)O)NC(C)=O chebi_ontology owl:Class CHEBI:70184 biolink:NamedThing militarinone B chebi589dcat7 (3E)-5-[hydroxy-(4-hydroxyphenyl)methyl]-3-[(2E,4E,6E,8R,10R)-1-hydroxy-6,8,10-trimethyldodeca-2,4,6-trienylidene]pyrrolidine-2,4-dione|Militarinone B 0 C26H33NO5 InChI=1S/C26H33NO5/c1-5-16(2)14-18(4)15-17(3)8-6-7-9-21(29)22-25(31)23(27-26(22)32)24(30)19-10-12-20(28)13-11-19/h6-13,15-16,18,23-24,28-30H,5,14H2,1-4H3,(H,27,32)/b8-6+,9-7+,17-15+,22-21+/t16-,18-,23?,24?/m1/s1 NKHVQSJVSMTQID-YNUTZCEOSA-N 439.54390 CC[C@@H](C)C[C@@H](C)\C=C(C)\C=C\C=C\C(O)=C1/C(=O)NC(C(O)c2ccc(O)cc2)C1=O CHEBI:31851 PMID:21158423|KEGG:C12334 chebi_ontology owl:Class CHEBI:84588 biolink:NamedThing trans-2,3-unsaturated fatty aldehyde A fatty aldehyde with a trans-double bond at carbon 2. chebi589dcat7 trans-2-enal|2E-fatty aldehyde|(2E)-fatty aldehyde 0 C3H3OR 55.055 55.01839 [*]\C=C\C=O chebi_ontology owl:Class CHEBI:154264 biolink:NamedThing [(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-Acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate chebi589dcat7 Gal2S(b1-4)GlcNAc|2-O-sulfo-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-D-gluco-hexopyranose|WURCS=2.0/2,2,1/[a2122h-1x_1-5_2*NCC/3=O][a2112h-1b_1-5_2*OSO/3=O/3=O]/1-2/a4-b1 0 C14H25NO14S InChI=1S/C14H25NO14S/c1-4(18)15-7-9(20)11(6(3-17)26-13(7)22)28-14-12(29-30(23,24)25)10(21)8(19)5(2-16)27-14/h5-14,16-17,19-22H,2-3H2,1H3,(H,15,18)(H,23,24,25)/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1 OGXRAUCGICJZBD-RPHKZZMBSA-N 463.410 463.09958 S(O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)O[C@@H]([C@H](O)[C@@H]1O)CO)(O)(=O)=O GlyGen:G82306EN|GlyTouCan:G82306EN chebi_ontology owl:Class CHEBI:97516 biolink:NamedThing N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]cyclobutanecarboxamide chebi589dcat7 0 C20H29N3O4 InChI=1S/C20H29N3O4/c24-13-18-17(23-20(26)15-2-1-3-15)5-4-16(27-18)8-11-22-19(25)12-14-6-9-21-10-7-14/h6-7,9-10,15-18,24H,1-5,8,11-13H2,(H,22,25)(H,23,26)/t16-,17-,18-/m0/s1 CZXCLXHYAUMTPI-BZSNNMDCSA-N 375.463 375.21581 C1CC(C1)C(=O)N[C@H]2CC[C@H](O[C@H]2CO)CCNC(=O)CC3=CC=NC=C3 LINCS:LSM-8895 chebi_ontology owl:Class CHEBI:156473 biolink:NamedThing cyclobutanes Cyclobutane and its derivatives formed by substitution. chebi589dcat7 chebi_ontology owl:Class CHEBI:111898 biolink:NamedThing N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide chebi589dcat7 0 C26H41N3O5 InChI=1S/C26H41N3O5/c1-6-11-29-15-18(2)24(32-5)16-28(4)26(31)22-8-7-21(14-23(22)34-17-19(29)3)27-25(30)20-9-12-33-13-10-20/h7-8,14,18-20,24H,6,9-13,15-17H2,1-5H3,(H,27,30)/t18-,19+,24-/m1/s1 YETRFLOTOCCFGD-YDIMBITNSA-N 475.622 475.30462 CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@@H]1C)C)OC)C LINCS:LSM-23311 chebi_ontology owl:Class CHEBI:67414 biolink:NamedThing (2R,3S,4R)-3a-[(beta-D-glucopyranosyl)oxy]lyoniresinol chebi589dcat7 [(1R,2S,3R)-7-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydro-2-naphthalenyl]methyl beta-D-glucopyranoside 0 C28H38O13 InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14-,15+,19+,20-,23+,25-,26+,28+/m0/s1 PQQRNPDHSJDAGV-BNJSROQMSA-N 582.59350 582.23124 COc1cc(cc(OC)c1O)[C@H]1[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO)Cc2cc(OC)c(O)c(OC)c12 PMID:21500777 chebi_ontology owl:Class CHEBI:118369 biolink:NamedThing 1-(1,3-benzodioxol-5-yl)-3-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-oxanyl]urea chebi589dcat7 0 C26H32N4O6 InChI=1S/C26H32N4O6/c31-16-24-21(28-26(33)27-18-6-9-22-23(14-18)35-17-34-22)8-7-20(36-24)15-25(32)30-12-10-29(11-13-30)19-4-2-1-3-5-19/h1-6,9,14,20-21,24,31H,7-8,10-13,15-17H2,(H2,27,28,33)/t20-,21-,24-/m0/s1 GZDPKZCGLLNMKC-HFMPRLQTSA-N 496.556 496.23218 C1C[C@@H]([C@@H](O[C@@H]1CC(=O)N2CCN(CC2)C3=CC=CC=C3)CO)NC(=O)NC4=CC5=C(C=C4)OCO5 LINCS:LSM-29818 chebi_ontology owl:Class CHEBI:35656 biolink:NamedThing osmiamate chebi589dcat7 nitridotrioxidoosmate(VIII)|nitridotrioxidoosmate(1-)|[OsN(O)3](-) -1 NO3Os InChI=1S/N.3O.Os/q;;;-1; GNDOGZCHPZXPCG-UHFFFAOYSA-N 252.23494 253.94985 [O-][Os](=O)(=O)#N Gmelin:26376 chebi_ontology owl:Class CHEBI:35731 biolink:NamedThing osmium coordination entity chebi589dcat7 osmium coordination entities|osmium coordination compounds|osmium coordination entity chebi_ontology owl:Class CHEBI:96225 biolink:NamedThing 3-[[[(4R,5S)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid chebi589dcat7 0 C29H38N2O6S InChI=1S/C29H38N2O6S/c1-20-16-31(21(2)19-32)38(35,36)28-13-12-24(23-9-5-4-6-10-23)15-26(28)37-27(20)18-30(3)17-22-8-7-11-25(14-22)29(33)34/h7-9,11-15,20-21,27,32H,4-6,10,16-19H2,1-3H3,(H,33,34)/t20-,21-,27-/m1/s1 FZGPYLHWXNIREJ-LGVUCKNBSA-N 542.689 542.24506 C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CC=CC(=C4)C(=O)O)[C@H](C)CO LINCS:LSM-7604 chebi_ontology owl:Class CHEBI:133751 biolink:NamedThing dihydroferulate A monocarboxylic acid anion that is the conjugate base of dihydroferulic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. chebi589dcat7 3-(4-hydroxy-3-methoxyphenyl)propanoate|3-(4-hydroxy-3-methoxyphenyl)propionate|dihydroconiferylate -1 C10H11O4 InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)/p-1 BOLQJTPHPSDZHR-UHFFFAOYSA-M 195.192 195.06628 C=1(C=C(C(=CC1)O)OC)CCC(=O)[O-] chebi_ontology owl:Class CHEBI:61151 biolink:NamedThing poly-ADP-D-ribose A biomacromolecule that is composed of ADP-D-ribose units linked through glycosidic ribose-ribose 1''->2' bonds. Branching may also occur. chebi589dcat7 poly(adenosine diphosphate ribose)|pADPr 0 C30H44N10O27P4.(C15H21N5O13P2)n PMID:20088964|PMID:6206890|PMID:10455009 chebi_ontology owl:Class CHEBI:33694 biolink:NamedThing biomacromolecule A macromolecule formed by a living organism. chebi589dcat7 biopolymer|biopolymers|biomacromolecules|Biopolymere chebi_ontology owl:Class CHEBI:64012 biolink:NamedThing hydroperoxy fatty acid anion A fatty acid anion that is the conjugate base of any hydroperoxy fatty acid, formed by deprotonation of the carboxylic acid moiety. chebi589dcat7 hydroperoxy fatty acid anions chebi_ontology owl:Class CHEBI:18143 biolink:NamedThing rRNA containing N(2)-methylguanine A ribonucleic acid that is ribosomal RNA (rRNA) in which one of the RNA bases is N(2)-methylguanine. chebi589dcat7 N(2)-methylguanine in rRNA|rRNA containing N(2)-methylguanine 0 (C5H8O6PR)n.(C5H8O6PR)n.C11H16N5O8P CHEBI:15012|CHEBI:10638 KEGG:C04153 chebi_ontology owl:Class CHEBI:33697 biolink:NamedThing ribonucleic acid High molecular weight, linear polymers, composed of nucleotides containing ribose and linked by phosphodiester bonds; RNA is central to the synthesis of proteins. chebi589dcat7 RNS|Ribonukleinsaeure|RNA|pentosenucleic acids|ribonucleic acids|yeast nucleic acid|ribonucleic acid|ribose nucleic acid CAS:63231-63-0 chebi_ontology owl:Class CHEBI:35221 biolink:NamedThing antimetabolite A substance which is structurally similar to a metabolite but which competes with it or replaces it, and so prevents or reduces its normal utilization. chebi589dcat7 antimetabolites|antimetabolite Wikipedia:Antimetabolite chebi_ontology owl:Class CHEBI:80212 biolink:NamedThing Thermobiszeaxanthin-13-15 chebi589dcat7 0 C80H128O14 InChI=1S/C80H128O14/c1-55(2)35-27-23-19-16-15-17-21-25-29-43-69(81)89-53-67-71(83)73(85)75(87)77(93-67)91-63-49-61(9)65(79(11,12)51-63)47-45-59(7)41-33-39-57(5)37-31-32-38-58(6)40-34-42-60(8)46-48-66-62(10)50-64(52-80(66,13)14)92-78-76(88)74(86)72(84)68(94-78)54-90-70(82)44-30-26-22-18-20-24-28-36-56(3)4/h31-34,37-42,45-48,55-56,63-64,67-68,71-78,83-88H,15-30,35-36,43-44,49-54H2,1-14H3/b32-31+,39-33+,40-34+,47-45+,48-46+,57-37+,58-38+,59-41+,60-42+/t63-,64-,67-,68-,71-,72-,73+,74+,75-,76-,77?,78?/m1/s1 NNYPEIWREFPFHY-GFVHTRIJSA-N 1313.86390 1312.93041 C1(O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCCCCCCC(C)C)O[C@H]2CC(C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=3C(C[C@@H](CC3C)OC4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)COC(=O)CCCCCCCCCC(C)C)(C)C)/C)/C)\C)\C)=C(C2)C)(C)C KEGG:C15963 chebi_ontology owl:Class CHEBI:60027 biolink:NamedThing polymer A polymer is a mixture, which is composed of macromolecules of different kinds and which may be differentiated by composition, length, degree of branching etc.. chebi589dcat7 Kunststoff|Polymer Wikipedia:Polymer chebi_ontology owl:Class CHEBI:171553 biolink:NamedThing TG(16:0/20:0/16:1(9Z)) chebi589dcat7 [(2S)-1-hexadecanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] icosanoate 0 C55H104O6 InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-34-37-40-43-46-49-55(58)61-52(50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2)51-60-54(57)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3/h20,23,52H,4-19,21-22,24-51H2,1-3H3/b23-20-/t52-/m1/s1 CTJNGANIHXWVQH-AZEUCKTBSA-N 861.431 860.78329 O(C(=O)CCCCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC Chemspider:59653414|HMDB:HMDB0043947 chebi_ontology owl:Class CHEBI:96130 biolink:NamedThing N-[[(2R,3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide chebi589dcat7 0 C23H33N3O6 InChI=1S/C23H33N3O6/c1-15-11-26(16(2)13-27)22(29)18-9-17(7-8-23(3,4)30)10-24-21(18)32-19(15)12-25(5)20(28)14-31-6/h9-10,15-16,19,27,30H,11-14H2,1-6H3/t15-,16+,19+/m1/s1 KFBFJFZZVCOITQ-GJYPPUQNSA-N 447.526 447.23694 C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)(C)O)O[C@H]1CN(C)C(=O)COC)[C@@H](C)CO LINCS:LSM-7509 chebi_ontology owl:Class CHEBI:120355 biolink:NamedThing N-[(2R,3S,6R)-6-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-fluorobenzamide chebi589dcat7 0 C20H28FN3O4 InChI=1S/C20H28FN3O4/c1-24(2)11-5-10-22-19(26)12-14-8-9-17(18(13-25)28-14)23-20(27)15-6-3-4-7-16(15)21/h3-4,6-9,14,17-18,25H,5,10-13H2,1-2H3,(H,22,26)(H,23,27)/t14-,17-,18-/m0/s1 XEUNAZXFOLKMJY-WBAXXEDZSA-N 393.453 393.20638 CN(C)CCCNC(=O)C[C@@H]1C=C[C@@H]([C@@H](O1)CO)NC(=O)C2=CC=CC=C2F LINCS:LSM-31798 chebi_ontology owl:Class CHEBI:162822 biolink:NamedThing Ser-Ala-Asn chebi589dcat7 (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid 0 C10H18N4O6 InChI=1S/C10H18N4O6/c1-4(13-9(18)5(11)3-15)8(17)14-6(10(19)20)2-7(12)16/h4-6,15H,2-3,11H2,1H3,(H2,12,16)(H,13,18)(H,14,17)(H,19,20)/t4-,5-,6-/m0/s1 MWMKFWJYRRGXOR-ZLUOBGJFSA-N 290.276 290.12263 O=C(N[C@@H](CC(=O)N)C(O)=O)[C@@H](NC(=O)[C@@H](N)CO)C chebi_ontology owl:Class CHEBI:98100 biolink:NamedThing (4R,7R,8S)-14-(cyclohexanecarbonylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-[4-(trifluoromethyl)phenyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide chebi589dcat7 0 C32H41F3N4O5 InChI=1S/C32H41F3N4O5/c1-20-17-39(31(42)37-24-12-10-23(11-13-24)32(33,34)35)21(2)19-44-27-15-14-25(36-29(40)22-8-6-5-7-9-22)16-26(27)30(41)38(3)18-28(20)43-4/h10-16,20-22,28H,5-9,17-19H2,1-4H3,(H,36,40)(H,37,42)/t20-,21-,28-/m1/s1 ZLDULQSRVLRGMO-UMQWNRPGSA-N 618.688 618.30290 C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=CC=C(C=C4)C(F)(F)F LINCS:LSM-9479 chebi_ontology owl:Class CHEBI:118155 biolink:NamedThing N-[2-[(2R,5S,6R)-5-acetamido-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclopropanecarboxamide chebi589dcat7 0 C14H24N2O4 InChI=1S/C14H24N2O4/c1-9(18)16-12-5-4-11(20-13(12)8-17)6-7-15-14(19)10-2-3-10/h10-13,17H,2-8H2,1H3,(H,15,19)(H,16,18)/t11-,12+,13+/m1/s1 GIRVAELHWNMQPN-AGIUHOORSA-N 284.352 284.17361 CC(=O)N[C@H]1CC[C@@H](O[C@H]1CO)CCNC(=O)C2CC2 LINCS:LSM-29604 chebi_ontology owl:Class CHEBI:93594 biolink:NamedThing 2,2-dimethylpropanoic acid [(2S)-2-[(3S,9R,10R)-16-[[anilino(oxo)methyl]amino]-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-12-yl]propyl] ester chebi589dcat7 0 C40H53FN4O8S InChI=1S/C40H53FN4O8S/c1-27-24-45(28(2)26-52-38(47)40(4,5)6)37(46)34-23-32(43-39(48)42-31-14-9-8-10-15-31)18-21-35(34)53-29(3)13-11-12-22-51-36(27)25-44(7)54(49,50)33-19-16-30(41)17-20-33/h8-10,14-21,23,27-29,36H,11-13,22,24-26H2,1-7H3,(H2,42,43,48)/t27-,28+,29+,36+/m1/s1 JYLJYHDOXFQHEK-WVEXKQSWSA-N 768.937 768.35681 C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)COC(=O)C(C)(C)C)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F LINCS:LSM-4048 chebi_ontology owl:Class CHEBI:132347 biolink:NamedThing triptonolide A tetracyclic diterpenoid with formula C20H22O4, originally isolated from Tripterygium wilfordii. chebi589dcat7 (3bR,9bS)-6-hydroxy-9b-methyl-7-(propan-2-yl)-3,3b,4,9b,10,11-hexahydrophenanthro[1,2-c]furan-1,5-dione 0 C20H22O4 InChI=1S/C20H22O4/c1-10(2)11-4-5-14-17(18(11)22)16(21)8-15-13-9-24-19(23)12(13)6-7-20(14,15)3/h4-5,10,15,22H,6-9H2,1-3H3/t15-,20+/m1/s1 MHZZHUMKOAYLPH-QRWLVFNGSA-N 326.387 326.15181 O1CC=2[C@@]3([C@@](CCC2C1=O)(C=4C(C(C3)=O)=C(O)C(=CC4)C(C)C)C)[H] PMID:7304185|Reaxys:7440891 chebi_ontology owl:Class CHEBI:165627 biolink:NamedThing CAR(DC3:0(2Me)) chebi589dcat7 (3S)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate 0 C11H19NO6 InChI=1S/C11H19NO6/c1-7(10(15)16)11(17)18-8(5-9(13)14)6-12(2,3)4/h7-8H,5-6H2,1-4H3,(H-,13,14,15,16)/t7?,8-/m0/s1 XROYFEWIXXCPAW-MQWKRIRWSA-N 261.274 261.12124 O([C@H](C[N+](C)(C)C)CC([O-])=O)C(=O)C(C)C(O)=O HMDB:HMDB0013133|Chemspider:35032581|LIPID_MAPS_instance:LMFA07070081 chebi_ontology owl:Class CHEBI:17387 biolink:NamedThing O-acylcarnitine Any carboxylic ester obtained by the O-acylation of carnitine. chebi589dcat7 CHEBI:7673|CHEBI:12712 chebi_ontology owl:Class CHEBI:139408 biolink:NamedThing 4-[7-(hexopyranosyloxy)-5-hydroxy-4-oxo-4H-1-benzopyran-2-yl]phenyl 6-deoxyhexopyranoside chebi589dcat7 0 C27H30O14 InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(37-10)38-12-4-2-11(3-5-12)16-8-15(30)19-14(29)6-13(7-17(19)40-16)39-27-25(36)23(34)21(32)18(9-28)41-27/h2-8,10,18,20-29,31-36H,9H2,1H3 JWESWEUFMKPWPH-UHFFFAOYSA-N 578.520 578.16356 C1(C)C(O)C(C(C(O1)OC2=CC=C(C3=CC(C4=C(C=C(OC5C(C(C(C(CO)O5)O)O)O)C=C4O3)O)=O)C=C2)O)O Chemspider:22370085 chebi_ontology owl:Class CHEBI:151596 biolink:NamedThing (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-Dihydroxy-2-(hydroxymethyl)-6-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chebi589dcat7 WURCS=2.0/2,3,2/[a212h-1b_1-5][a2112h-1b_1-5]/1-2-2/a4-b1_b4-c1|beta-D-galacto-hexopyranosyl-(1->4)-beta-D-galacto-hexopyranosyl-(1->4)-beta-D-xylo-pentopyranose|Gal(b1-4)Gal(b1-4)b-Xyl 0 C17H30O15 InChI=1S/C17H30O15/c18-1-4-7(20)9(22)12(25)17(29-4)32-14-5(2-19)30-16(13(26)10(14)23)31-6-3-28-15(27)11(24)8(6)21/h4-27H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11-,12-,13-,14+,15-,16+,17+/m1/s1 FAHPRFGZGANEGF-XGSZEBMESA-N 474.412 474.15847 O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC2)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO GlyGen:G52008RJ|GlyTouCan:G52008RJ chebi_ontology owl:Class CHEBI:111688 biolink:NamedThing 1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenylurea chebi589dcat7 0 C30H36N4O6S InChI=1S/C30H36N4O6S/c1-20-13-15-24(16-14-20)41(38,39)33(4)18-27-21(2)17-34(22(3)19-35)29(36)25-11-8-12-26(28(25)40-27)32-30(37)31-23-9-6-5-7-10-23/h5-16,21-22,27,35H,17-19H2,1-4H3,(H2,31,32,37)/t21-,22+,27-/m1/s1 KABIQBXSOPPDGJ-UMTXDNHDSA-N 580.697 580.23556 C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@@H](C)CO LINCS:LSM-23102 chebi_ontology owl:Class CHEBI:145055 biolink:NamedThing betaenone A A carbotricyclic compound that is tricyclo[6.2.2.0(2,7)]dodecan-9-one which is substituted by hydroxy groups at positions 1, 4, and 11; by methyl groups at positions 4, 6, 8, and 11; by a hydroxymethylene group at position 10; and by a (2R)-butan-2-yl group at position 12 (the 1S,2S,4R,6R,7S,8R,10Z,11S,12R stereoisomer). A phytotoxin produced by Pleospora betae, the causal fungus of leaf spot disease on sugar beet. chebi589dcat7 (1S,2S,4R,6R,7S,8R,10Z,11S,12R)-12-[(2R)-butan-2-yl]-1,4,11-trihydroxy-10-(hydroxymethylene)-4,6,8,11-tetramethyltricyclo[6.2.2.0(2,7)]dodecan-9-one|betaenone A 0 C21H34O5 InChI=1S/C21H34O5/c1-7-11(2)16-19(5)15-12(3)8-18(4,24)9-13(15)21(26,20(16,6)25)14(10-22)17(19)23/h10-13,15-16,22,24-26H,7-9H2,1-6H3/b14-10+/t11-,12-,13+,15+,16-,18-,19-,20+,21+/m1/s1 FHJXKTOXQHRDTL-PSWVRJCXSA-N 366.498 366.24062 [C@]12(C(/C(/[C@]([C@@]3([C@@]1([C@@](C[C@](C3)(O)C)(C)[H])[H])[H])(O)[C@@]([C@@]2([C@@H](CC)C)[H])(C)O)=C\O)=O)C CAS:85269-22-3|PMID:25530455|PMID:31553484|Wikipedia:Betaenone_A chebi_ontology owl:Class CHEBI:145078 biolink:NamedThing 3-oxo aldehyde Any aldehyde having an oxo substituent at the 3-position. chebi589dcat7 beta-oxo-aldehydes|3-oxo-aldehydes|3-oxo aldehydes|3-oxo-aldehyde|beta-oxo-aldehyde|3-oxoaldehyde 0 C3H3O2R 71.055 71.01330 C(CC(=O)[H])(=O)* chebi_ontology owl:Class CHEBI:70023 biolink:NamedThing sophoraflavanone A A trihydroxyflavanone that is (S)-naringenin substituted by a geranyl group at position 8. Isolated from Macaranga bicolor, it exhibits antibacterial and antineoplastic activities. chebi589dcat7 8-geranylnaringenin|(2S)-8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one 0 C25H28O5 InChI=1S/C25H28O5/c1-15(2)5-4-6-16(3)7-12-19-20(27)13-21(28)24-22(29)14-23(30-25(19)24)17-8-10-18(26)11-9-17/h5,7-11,13,23,26-28H,4,6,12,14H2,1-3H3/b16-7+/t23-/m0/s1 GOAUTULGLLBZSR-YLLUOSTHSA-N 408.48680 408.19367 CC(C)=CCC\C(C)=C\Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1 Reaxys:5641290|PMID:19653666|PMID:21275386|PMID:22738984|LIPID_MAPS_instance:LMPK12140286|PMID:11429999 chebi_ontology owl:Class CHEBI:46050 biolink:NamedThing docosane A straight-chain alkane with 22 carbon atoms. chebi589dcat7 n-docosane|Dokosan|CH3-[CH2]20-CH3|docosane 0 C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 HOWGUJZVBDQJKV-UHFFFAOYSA-N 310.60064 310.35995 CCCCCCCCCCCCCCCCCCCCCC CHEBI:30271|CHEBI:46049 KNApSAcK:C00035592|CAS:629-97-0|Beilstein:1702206|PDBeChem:TWT|PMID:12620357|Reaxys:1702206 chebi_ontology owl:Class CHEBI:83563 biolink:NamedThing long-chain alkane Any alkane having a chain length of at least 13 carbon atoms. chebi589dcat7 a long-chain alkane 0 HR 1.008 1.00783 *[H] chebi_ontology owl:Class CHEBI:75674 biolink:NamedThing (+)-catechin-(4alpha->6)-(+)-gallocatechin A proanthocyanidin consisting of (+)-catechin and (+)-gallocatechin units joined by a (4alpha->6)-linkage. chebi589dcat7 (2R,2'R,3S,3'S,4R)-2-(3,4-dihydroxyphenyl)-2'-(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,6'-bichromene-3,3',5,5',7,7'-hexol 0 C30H26O13 InChI=1S/C30H26O13/c31-12-6-16(34)23-22(7-12)43-30(10-1-2-14(32)15(33)3-10)28(41)25(23)24-17(35)9-21-13(26(24)39)8-20(38)29(42-21)11-4-18(36)27(40)19(37)5-11/h1-7,9,20,25,28-41H,8H2/t20-,25-,28-,29+,30+/m0/s1 AZMXXZBSZWQUMG-UJQPEBFZSA-N 594.51960 594.13734 O[C@H]1Cc2c(O[C@@H]1c1cc(O)c(O)c(O)c1)cc(O)c([C@H]1[C@H](O)[C@H](Oc3cc(O)cc(O)c13)c1ccc(O)c(O)c1)c2O Reaxys:10634491 chebi_ontology owl:Class CHEBI:64897 biolink:NamedThing diacetylchitobiose-6'-phosphate A disaccharide phosphate that is diacetylchitobiose substituted at position 6' by a phospho group. chebi589dcat7 2-acetamido-4-O-(2-acetamido-2-deoxy-6-O-phosphono-beta-D-glucopyranosyl)-2-deoxy-D-glucopyranose|2-acetamido-2-deoxy-6-O-phosphono-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose 0 C16H29N2O14P InChI=1S/C16H29N2O14P/c1-5(20)17-9-13(24)14(7(3-19)30-15(9)25)32-16-10(18-6(2)21)12(23)11(22)8(31-16)4-29-33(26,27)28/h7-16,19,22-25H,3-4H2,1-2H3,(H,17,20)(H,18,21)(H2,26,27,28)/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1 KYKNQNQCPWDNAK-CBTAGEKQSA-N 504.38020 504.13564 CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O MetaCyc:DIACETYLCHITOBIOSE-6-PHOSPHATE chebi_ontology owl:Class CHEBI:23843 biolink:NamedThing disaccharide phosphate chebi589dcat7 disaccharide phosphates chebi_ontology owl:Class CHEBI:37588 biolink:NamedThing phosphonic acid derivative chebi589dcat7 phosphonic acid derivatives chebi_ontology owl:Class CHEBI:36359 biolink:NamedThing phosphorus oxoacid derivative chebi589dcat7 phosphorus oxoacid derivative chebi_ontology owl:Class CHEBI:123247 biolink:NamedThing 3-[(3,3-dimethyl-1-oxobutyl)amino]-1H-indole-2-carboxylic acid ethyl ester chebi589dcat7 0 C17H22N2O3 InChI=1S/C17H22N2O3/c1-5-22-16(21)15-14(19-13(20)10-17(2,3)4)11-8-6-7-9-12(11)18-15/h6-9,18H,5,10H2,1-4H3,(H,19,20) LDUFOWFRGBGJGT-UHFFFAOYSA-N 302.369 302.16304 CCOC(=O)C1=C(C2=CC=CC=C2N1)NC(=O)CC(C)(C)C LINCS:LSM-34689 chebi_ontology owl:Class CHEBI:85845 biolink:NamedThing phosphatidylcholine O-32:0 An alkyl,acyl-sn-glycero-3-phosphocholine in which the alkyl or acyl groups at positions 1 and 2 contain a total of 32 carbons and 0 double bond. chebi589dcat7 GPCho(O-32:0)|phosphatidylcholine(O-32:0)|PC(O-32:0)|PC O-32:0 0 C40H82NO7P 720.055342 719.58289 C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*] chebi_ontology owl:Class CHEBI:68489 biolink:NamedThing alkyl,acyl-sn-glycero-3-phosphocholine A glycerophosphocholine that is sn-glycero-3-phosphocholine in which positions 1 and 2 are substituted by unspecified acyl and alkyl groups, and in which the positions of the acyl and alkyl groups are also unspecified. chebi589dcat7 acyl,alkyl-sn-glycero-3-phosphocholines|acyl,alkyl-sn-glycero-3-phosphocholine|alkyl,acyl-sn-glycero-3-phosphocholines 0 C8H18NO6PR2 255.206 255.08717 [H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*] chebi_ontology owl:Class CHEBI:167489 biolink:NamedThing avenanthramide B A monohydroxybenzoic acid resulting from the formal condensation of the carboxy group of ferulic acid with the amino group of 2-amino-5-hydroxybenzoic acid. It is an oat phytoalexin produced in response to pathogen attack and elicitation. chebi589dcat7 avenanthramide 1|N-feruloyl-5-hydroxyanthranilic acid|5-hydroxy-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino}benzoic acid|5-hydroxy-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]amino}benzoic acid|N-[4'-hydroxy-3'-methoxy-(E)-cinnamoyl]-5-hydroxyanthranilic acid|avenanthramide BF|avenanthramide 2F 0 C17H15NO6 InChI=1S/C17H15NO6/c1-24-15-8-10(2-6-14(15)20)3-7-16(21)18-13-5-4-11(19)9-12(13)17(22)23/h2-9,19-20H,1H3,(H,18,21)(H,22,23)/b7-3+ JXFZHMCSCYADIX-XVNBXDOJSA-N 329.308 329.08994 COC1=C(O)C=CC(\C=C\C(=O)NC2=CC=C(O)C=C2C(O)=O)=C1 PMID:31487918|Reaxys:3625397|HMDB:HMDB0038575|Chemspider:8263492|PMID:17432911|CAS:108605-69-2|FooDB:FDB000285|PMID:33158678|AGR:IND605604853|PMID:10739096|PMID:15272874|PMID:30204484 chebi_ontology owl:Class CHEBI:153265 biolink:NamedThing (2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S,4R,5R,6S)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid chebi589dcat7 NeuAc(a2-3)Gal(b1-3)GalNAc(b1-4)[NeuAc(a2-3)]Gal(b1-4)Glc|WURCS=2.0/4,6,5/[a2122h-1x_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][a2112h-1b_1-5_2*NCC/3=O]/1-2-3-4-2-3/a4-b1_b3-c2_b4-d1_d3-e1_e3-f2|5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-beta-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galacto-hexopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)]-beta-D-galacto-hexopyranosyl-(1->4)-D-gluco-hexopyranose 0 C48H79N3O37 InChI=1S/C48H79N3O37/c1-12(58)49-23-15(61)4-47(45(74)75,85-37(23)26(65)17(63)6-52)87-39-29(68)20(9-55)80-43(32(39)71)84-36-25(51-14(3)60)42(79-19(8-54)28(36)67)83-35-22(11-57)81-44(82-34-21(10-56)78-41(73)31(70)30(34)69)33(72)40(35)88-48(46(76)77)5-16(62)24(50-13(2)59)38(86-48)27(66)18(64)7-53/h15-44,52-57,61-73H,4-11H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)(H,74,75)(H,76,77)/t15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-,30+,31+,32+,33+,34+,35-,36+,37+,38+,39-,40+,41?,42-,43-,44-,47-,48-/m0/s1 JTEVUKRIOKYPOS-NRJJTGQISA-N 1290.144 1289.43924 O([C@@H]1[C@H](O[C@]2(O[C@H]([C@H](NC(=O)C)[C@@H](O)C2)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O)[C@@H]4O[C@@H]([C@H](O)[C@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O[C@]6(O[C@H]([C@H](NC(=O)C)[C@@H](O)C6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)CO)[C@H]4NC(=O)C)CO GlyTouCan:G69277LC|GlyGen:G69277LC chebi_ontology owl:Class CHEBI:18430 biolink:NamedThing 3-hydroxy-16-methoxy-2,3-dihydrotabersonine chebi589dcat7 16-Methoxy-2,3-dihydro-3-hydroxytabersonine|methyl 3beta-hydroxy-16-methoxy-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate|16-methoxy-2,3-dihydro-3-hydroxytabersonine 0 C22H28N2O4 InChI=1S/C22H28N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,17-18,23,26H,4,9-11,13H2,1-3H3/t17-,18+,20+,21+,22-/m1/s1 MLIQIRKAHMVCDD-MMGCJVFTSA-N 384.46880 384.20491 [H][C@@]12Nc3cc(OC)ccc3[C@@]11CCN3CC=C[C@@](CC)(C[C@]2(O)C(=O)OC)[C@@]13[H] CHEBI:19160|CHEBI:768|CHEBI:11331 KEGG:C04578 chebi_ontology owl:Class CHEBI:145217 biolink:NamedThing epoxy steroid Any steroid whose structure includes an epoxy group. chebi589dcat7 epoxy steroids|epoxy-steroids|epoxy-steroid chebi_ontology owl:Class CHEBI:106409 biolink:NamedThing N-[(5S,6S,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide chebi589dcat7 0 C27H35N3O6 InChI=1S/C27H35N3O6/c1-18-14-30(25(31)17-34-4)19(2)16-36-23-13-21(28-26(32)20-9-7-6-8-10-20)11-12-22(23)27(33)29(3)15-24(18)35-5/h6-13,18-19,24H,14-17H2,1-5H3,(H,28,32)/t18-,19+,24+/m0/s1 RXTVBUOGJRMDEF-XLNZFTOWSA-N 497.584 497.25259 C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC LINCS:LSM-17768 chebi_ontology owl:Class CHEBI:141421 biolink:NamedThing Asn-Ile A dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-isoleucine. chebi589dcat7 NI|N-I|L-Asn-L-Ile|N-I dipeptide|asparagine isoleucine dipeptide|asparaginyl-isoleucine|(2S,3S)-2-{[(2S)-2,4-diamino-4-oxobutanoyl]amino}-3-methylpentanoic acid|H-L-Asn-L-Ile-OH|asparaginylisoleucine|asparagine-isoleucine dipeptide|L-asparaginyl-L-isoleucine|NI dipeptide 0 C10H19N3O4 InChI=1S/C10H19N3O4/c1-3-5(2)8(10(16)17)13-9(15)6(11)4-7(12)14/h5-6,8H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t5-,6-,8-/m0/s1 MQLZLIYPFDIDMZ-HAFWLYHUSA-N 245.276 245.13756 C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)[C@H](CC)C Patent:EP2161029|HMDB:HMDB0028734|Reaxys:27312733 chebi_ontology owl:Class CHEBI:39098 biolink:NamedThing pyrethrins The active insecticidal constituents of Chrysanthemum cinerariifolium flowers. chebi589dcat7 Pyrethrum|pyrethrins KEGG:C14941|CAS:8003-34-7 chebi_ontology owl:Class CHEBI:50351 biolink:NamedThing cyclopropanecarboxylate ester A carboxylic ester resulting from the formal condensation of the hydroxy group of an alcohol or phenol with the carboxy group of cyclopropanecarboxylic acid or its substituted derivatives. chebi589dcat7 cyclopropanecarboxylic ester|cyclopropanecarboxylate ester|cyclopropanecarboxylic esters|cyclopropanecarboxylate esters chebi_ontology owl:Class CHEBI:66200 biolink:NamedThing (+)-tephrorin B A monohydroxyflavanone that is (2S)-7-hydroxyflavanone substituted at position 8 by a tetrahydrofuran ring which in turn is substituted by geminal methyl groups at position 2 and a cinnamoyloxy group at position 3. Isolated from Tephrosia purpurea, it exhibits antineoplastic activity. chebi589dcat7 (3S,4S)-4-[(2S)-3,4-dihydro-7-hydroxy-4-oxo-2-phenyl-2H-1-benzopyran-8-yl]tetrahydro-2,2-dimethyl-3-furanyl(2E)-3-phenyl-2-propenoate 0 C30H28O6 InChI=1S/C30H28O6/c1-30(2)29(36-26(33)16-13-19-9-5-3-6-10-19)22(18-34-30)27-23(31)15-14-21-24(32)17-25(35-28(21)27)20-11-7-4-8-12-20/h3-16,22,25,29,31H,17-18H2,1-2H3/b16-13+/t22-,25+,29+/m1/s1 QBEVDWJGVNNOGT-NTWNTOQNSA-N 484.53970 484.18859 [H][C@@]1(COC(C)(C)[C@@]1([H])OC(=O)\C=C\c1ccccc1)c1c(O)ccc2C(=O)C[C@H](Oc12)c1ccccc1 Reaxys:8656625|PMID:10814365|LIPID_MAPS_instance:LMPK12140009 chebi_ontology owl:Class CHEBI:26912 biolink:NamedThing oxolanes Any oxacycle having an oxolane (tetrahydrofuran) skeleton. chebi589dcat7 chebi_ontology owl:Class CHEBI:122151 biolink:NamedThing 5-bromo-N-(4-propan-2-ylphenyl)-2-furancarboxamide chebi589dcat7 0 C14H14BrNO2 InChI=1S/C14H14BrNO2/c1-9(2)10-3-5-11(6-4-10)16-14(17)12-7-8-13(15)18-12/h3-9H,1-2H3,(H,16,17) AUKGEVZMXPNOHI-UHFFFAOYSA-N 308.171 307.02079 CC(C)C1=CC=C(C=C1)NC(=O)C2=CC=C(O2)Br LINCS:LSM-33594 chebi_ontology owl:Class CHEBI:137724 biolink:NamedThing 7-oxotaurolithocholate A cholanic acid conjugate anion that is the conjugate base of 7-oxotaurolithocholic acid, obtained by deprotonation of the sulfonic acid group; major species at pH 7.3. chebi589dcat7 7-ketotaurolithocholate|N-(3alpha-hydroxy-7-oxo-5beta-cholan-24-oyl)taurine(1-)|7-oxotaurolithocholate|2-{[(3alpha,5beta)-3-hydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonate|2-[(3alpha-hydroxy-7,24-dioxo-5beta-cholan-24-yl)amino]ethane-1-sulfonate -1 C26H42NO6S InChI=1S/C26H43NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-21,24,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17+,18-,19-,20+,21+,24+,25+,26-/m1/s1 QNRIYEYAHVEGQJ-SWQVIYSDSA-M 496.682 496.27383 C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])[H])C)[H])C PMID:2007545 chebi_ontology owl:Class CHEBI:133393 biolink:NamedThing prostaglandin B1(1-) A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin B1, obtained by deprotonation of the carboxy group; major species at pH 7.3. chebi589dcat7 Prostaglandin B1|(13E,15S)-15-hydroxy-9-oxoprosta-8(12),13-dien-1-oate|PGB1|prostaglandin B1 -1 C20H31O4 InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/p-1/b14-12+/t17-/m0/s1 YBHMPNRDOVPQIN-VSOYFRJCSA-M 335.459 335.22278 C=1(C(CCC1/C=C/[C@H](CCCCC)O)=O)CCCCCCC([O-])=O chebi_ontology owl:Class CHEBI:137056 biolink:NamedThing cholic acid glucuronide chebi589dcat7 0 C30H48O11 InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1 RBLDVEUUCHVWMW-SXYQVCRBSA-N 584.697 584.31966 [C@]12([C@]([C@]3([C@](C[C@@H]1O)([C@@]4([C@](C[C@@H](CC4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(O)=O)O)O)O)([H])C[C@H]3O)C)[H])[H])(CC[C@@]2([C@@H](CCC(=O)O)C)[H])[H])C Chemspider:13628368|HMDB:HMDB0002577 chebi_ontology owl:Class CHEBI:26763 biolink:NamedThing steroid glucosiduronic acid chebi589dcat7 steroid glucosiduronic acid|steroid glucosiduronic acids chebi_ontology owl:Class CHEBI:124348 biolink:NamedThing N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide chebi589dcat7 0 C23H36N4O5 InChI=1S/C23H36N4O5/c1-16-14-27(17(2)15-28)23(30)19-12-18(4-5-20(19)32-21(16)13-24-3)25-22(29)6-7-26-8-10-31-11-9-26/h4-5,12,16-17,21,24,28H,6-11,13-15H2,1-3H3,(H,25,29)/t16-,17+,21+/m1/s1 SRNCQLLCPQDCIA-WWMYMODYSA-N 448.557 448.26857 C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CNC)[C@@H](C)CO LINCS:LSM-35790 chebi_ontology owl:Class CHEBI:131175 biolink:NamedThing 2-methyl-2-butenoic acid [(9R)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h][1]benzopyran-9-yl] ester chebi589dcat7 0 C19H20O5 InChI=1S/C19H20O5/c1-5-11(2)18(21)22-15-10-13-14(24-19(15,3)4)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/t15-/m1/s1 RRHCDWLSHIIIIT-OAHLLOKOSA-N 328.360 328.13107 CC=C(C)C(=O)O[C@@H]1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C LINCS:LSM-2141 chebi_ontology owl:Class CHEBI:41832 biolink:NamedThing N-[(4-methylpiperazin-1-yl)carbonyl]-L-phenylalanin-(N-{(1S)-3-phenyl-1-[2-(benzenesulfonyl)ethyl]propyl})amide chebi589dcat7 chebi_ontology owl:Class CHEBI:84144 biolink:NamedThing L-phenylalanine derivative A proteinogenic amino acid derivative resulting from reaction of L-phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of L-phenylalanine by a heteroatom. chebi589dcat7 L-phenylalanine derivatives chebi_ontology owl:Class CHEBI:22200 biolink:NamedThing acetylgentamycin chebi589dcat7 acetylgentamycins|acetylgentamicin chebi_ontology owl:Class CHEBI:17833 biolink:NamedThing gentamycin Any of a group of aminoglycoside antibiotics produced by fermentation of some Micromonospora spp. chebi589dcat7 4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)pentopyranosyloxy]-2-hydroxycyclohexyl 2-amino-2,3,4,6,7-pentadeoxy-6-(methylamino)heptopyranoside|gentamycins|Gentamicin CHEBI:5306|CHEBI:24206|CHEBI:24212|CHEBI:14293 DrugBank:DB00798|KEGG:C00505|CAS:1403-66-3 chebi_ontology owl:Class CHEBI:114900 biolink:NamedThing N2-[[4-(dimethylamino)phenyl]methylideneamino]-N4-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine chebi589dcat7 0 C21H23N7O3 InChI=1S/C21H23N7O3/c1-14-19(28(29)30)20(24-16-7-11-18(31-4)12-8-16)25-21(23-14)26-22-13-15-5-9-17(10-6-15)27(2)3/h5-13H,1-4H3,(H2,23,24,25,26) MQAYHVCYUJWVEG-UHFFFAOYSA-N 421.453 421.18624 CC1=C(C(=NC(=N1)NN=CC2=CC=C(C=C2)N(C)C)NC3=CC=C(C=C3)OC)[N+](=O)[O-] LINCS:LSM-26363 chebi_ontology owl:Class CHEBI:122658 biolink:NamedThing N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide chebi589dcat7 0 C27H34N4O5 InChI=1S/C27H34N4O5/c1-17-14-31(26(33)20-9-11-28-12-10-20)18(2)16-36-23-13-21(29-25(32)19-5-6-19)7-8-22(23)27(34)30(3)15-24(17)35-4/h7-13,17-19,24H,5-6,14-16H2,1-4H3,(H,29,32)/t17-,18-,24-/m1/s1 YAZRVZYRDGQLIX-QZTZHPFYSA-N 494.584 494.25292 C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=NC=C4 LINCS:LSM-34101 chebi_ontology owl:Class CHEBI:48210 biolink:NamedThing cyclopentafurofurochromene chebi589dcat7 cyclopentafurofurochromenes chebi_ontology owl:Class CHEBI:38164 biolink:NamedThing organic heteropentacyclic compound chebi589dcat7 organic heteropentacyclic compounds chebi_ontology owl:Class CHEBI:29537 biolink:NamedThing avermectin B1b chebi589dcat7 abamectin component B1b|(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-6'-isopropyl-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside|(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-6'-(propan-2-yl)-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside|Avermectin B1b 0 C47H70O14 InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1 ZFUKERYTFURFGA-PVVXTEPVSA-N 859.05030 858.47656 [H][C@@]12C\C=C(C)\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\C=C\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(O2)O[C@]([H])(C(C)C)[C@@H](C)C=C1)[C@]34O Beilstein:8399072|LIPID_MAPS_instance:LMPK04000020|KEGG:C11967|MetaCyc:CPD-12964|CAS:65195-56-4 chebi_ontology owl:Class CHEBI:50344 biolink:NamedThing avermectin Any of the macrolides obtained as fermentation products from the bacterium Streptomyces avermitilis and consisting of a 16-membered macrocyclic backbone that is fused both benzofuran and spiroketal functions and contains a disaccharide substituent. They have significant anthelmintic and insecticidal properties. chebi589dcat7 avermectins|avermectin PMID:22039784|PMID:22039799|PMID:22542398|PMID:23165468|Wikipedia:Avermectin|PMID:8688633 chebi_ontology owl:Class CHEBI:78780 biolink:NamedThing pyraclostrobin A carbamate ester that is the methyl ester of [2-({[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]methoxycarbamic acid. A fungicide used to control major plant pathogens including Septoria tritici, Puccinia spp. and Pyrenophora teres. chebi589dcat7 methyl [2-({[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]methoxycarbamate|Pyraclostrobine 0 C19H18ClN3O4 InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3 HZRSNVGNWUDEFX-UHFFFAOYSA-N 387.81700 387.09858 CON(C(=O)OC)c1ccccc1COc1ccn(n1)-c1ccc(Cl)cc1 PMID:23998307|PMID:23554042|PMID:24380616|PMID:23793800|PMID:22730168|Pesticides:pyraclostrobin|PMID:24908975|CAS:175013-18-0|PMID:24533668|PPDB:564|Reaxys:10095527|PMID:24144943|PMID:24772573|KEGG:C18561 chebi_ontology owl:Class CHEBI:87066 biolink:NamedThing carbanilate fungicide Any carbamate fungicide that has a phenyl or substituted-phenyl group attached to the nitrogen of the carbamate group. chebi589dcat7 carbanilate fungicides chebi_ontology owl:Class CHEBI:39086 biolink:NamedThing linkable Ro 320-1195 analogue A racemic analogue of Ro 320-1195, where the terminal hydroxy group is replaced by an amino group. chebi589dcat7 linkable Ro-320-1195 analogue|[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl][3-(3-amino-2-hydroxypropoxy)phenyl]methanone 0 C19H19FN4O3 InChI=1S/C19H19FN4O3/c20-13-4-6-14(7-5-13)24-19(22)17(10-23-24)18(26)12-2-1-3-16(8-12)27-11-15(25)9-21/h1-8,10,15,25H,9,11,21-22H2 IWTHDTIMGKIRDQ-UHFFFAOYSA-N 370.37772 370.14412 NCC(O)COc1cccc(c1)C(=O)c1cnn(-c2ccc(F)cc2)c1N chebi_ontology owl:Class CHEBI:68187 biolink:NamedThing (E)-4-(hept-1-enyl)-7-(3-methylbut-2-enyl)-2,3-dihydrobenzofuran-2,5-diol chebi589dcat7 0 C20H28O3 InChI=1S/C20H28O3/c1-4-5-6-7-8-9-16-17-13-19(22)23-20(17)15(12-18(16)21)11-10-14(2)3/h8-10,12,19,21-22H,4-7,11,13H2,1-3H3/b9-8+ GWSQXMVDKLYNRT-CMDGGOBGSA-N 316.43450 316.20384 CCCCC\C=C\c1c(O)cc(CC=C(C)C)c2OC(O)Cc12 PMID:21667972 chebi_ontology owl:Class CHEBI:70143 biolink:NamedThing robustaside E A beta-glucoside having 4-hydroxyphenoxy residue as the anomeric substituent and a [(2E)-3-(1,4-dihydroxy-6-oxocyclohex-2-en-1-yl)prop-2-enoyl]oxy residue at position 6. Isolated from Grevillea, it exhibits antimalarial activity. chebi589dcat7 4-hydroxyphe