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 close_match comment default_namespace deprecated has_alternative_id 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:90536 biolink:NamedThing PQIP A member of the class of imidazopyrazines that is imidazo[1,5-a]pyrazin-8-amine carrying additional 2-phenylquinolin-7-yl and 3-(4-methylpiperazin-1-yl)cyclobutyl groups at positions 1 and 3 respectively. It is an inhibitor of insulin growth factor 1 receptor (IGF-1 receptor, IGFR1R) tyrosine kinase. tmp52fbn6jp_chebi_relaxed.owl 3-[cis-3-(4-methylpiperazin-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine 0 C30H31N7 InChI=1S/C30H31N7/c1-35-13-15-36(16-14-35)24-17-23(18-24)30-34-27(28-29(31)32-11-12-37(28)30)22-8-7-21-9-10-25(33-26(21)19-22)20-5-3-2-4-6-20/h2-12,19,23-24H,13-18H2,1H3,(H2,31,32)/t23-,24+ PDJARQSWGDDFHH-PSWAGMNNSA-N 489.615 489.26409 NC1=NC=CN2C1=C(N=C2[C@@]3(C[C@@](C3)(N4CCN(CC4)C)[H])[H])C5=CC6=NC(C7=CC=CC=C7)=CC=C6C=C5 PMID:23239200|PMID:22101930|Reaxys:12423292|PMID:20943761|PMID:21850397|PMID:17671083|PDBeChem:D94|Reaxys:12923638|PMID:18566589 chebi_ontology owl:Class CHEBI:37847 biolink:NamedThing imidazopyrazine tmp52fbn6jp_chebi_relaxed.owl imidazopyrazines|imidazopyrazine chebi_ontology owl:Class CHEBI:99648 biolink:NamedThing N-[(3,4-dichlorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]acetamide tmp52fbn6jp_chebi_relaxed.owl 0 C23H27Cl2N3O5 InChI=1S/C23H27Cl2N3O5/c1-32-20-5-3-2-4-18(20)27-23(31)28-19-9-7-15(33-21(19)13-29)11-22(30)26-12-14-6-8-16(24)17(25)10-14/h2-6,8,10,15,19,21,29H,7,9,11-13H2,1H3,(H,26,30)(H2,27,28,31)/t15-,19+,21-/m1/s1 XCDRDXJNPKYISK-MFMILTCTSA-N 496.384 495.13278 COC1=CC=CC=C1NC(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl LINCS:LSM-11027 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. tmp52fbn6jp_chebi_relaxed.owl C-glycosides|C-glycoside|C-glycosyl compounds chebi_ontology owl:Class CHEBI:130288 biolink:NamedThing LSM-41837 tmp52fbn6jp_chebi_relaxed.owl 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+/m0/s1 HLSMAPUQSFTYPM-RGIVZKHGSA-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-41837 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. tmp52fbn6jp_chebi_relaxed.owl Laktame|lactams|lactam|Laktam chebi_ontology owl:Class CHEBI:121327 biolink:NamedThing 2-(4-benzofuro[3,2-d]pyrimidinylthio)-1-thiophen-2-ylethanone tmp52fbn6jp_chebi_relaxed.owl 0 C16H10N2O2S2 InChI=1S/C16H10N2O2S2/c19-11(13-6-3-7-21-13)8-22-16-15-14(17-9-18-16)10-4-1-2-5-12(10)20-15/h1-7,9H,8H2 OFQHSVSIMICVEF-UHFFFAOYSA-N 326.396 326.01837 C1=CC=C2C(=C1)C3=C(O2)C(=NC=N3)SCC(=O)C4=CC=CS4 LINCS:LSM-32770 chebi_ontology owl:Class CHEBI:35259 biolink:NamedThing benzofurans tmp52fbn6jp_chebi_relaxed.owl CHEBI:22721 chebi_ontology owl:Class CHEBI:168923 biolink:NamedThing Threoninyl-Lysine tmp52fbn6jp_chebi_relaxed.owl 6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoic acid 0 C10H21N3O4 InChI=1S/C10H21N3O4/c1-6(14)8(12)9(15)13-7(10(16)17)4-2-3-5-11/h6-8,14H,2-5,11-12H2,1H3,(H,13,15)(H,16,17) YKRQRPFODDJQTC-UHFFFAOYSA-N 247.295 247.15321 OC(C(N)C(=O)NC(CCCCN)C(O)=O)C Chemspider:16239835|HMDB:HMDB0029066 chebi_ontology owl:Class CHEBI:46761 biolink:NamedThing dipeptide Any molecule that contains two amino-acid residues connected by peptide linkages. tmp52fbn6jp_chebi_relaxed.owl Dipeptide|dipeptides|Dipeptid KEGG:C00107 CHEBI:23835|CHEBI:4634 chebi_ontology owl:Class CHEBI:37316 biolink:NamedThing (E,E)-piperic acid A monocarboxylic acid that is (E)-penta-2,4-dienoic acid substituted by a 1,3-benzodioxol-5-yl group at position 5. It has been isolated from black pepper (Piper nigrum). tmp52fbn6jp_chebi_relaxed.owl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid|Piperic acid (E,E)-form|trans,trans-piperinic acid 0 C12H10O4 InChI=1S/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/b3-1+,4-2+ RHBGITBPARBDPH-ZPUQHVIOSA-N 218.20540 218.05791 OC(=O)\C=C\C=C\c1ccc2OCOc2c1 Reaxys:85624|PMID:24289580|PMID:3564049|HMDB:HMDB0033779|Wikipedia:Piperic_acid|Beilstein:85624|CAS:136-72-1 chebi_ontology owl:Class CHEBI:38298 biolink:NamedThing benzodioxoles tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:137263 biolink:NamedThing Leu-Met-Ala tmp52fbn6jp_chebi_relaxed.owl LMA|L-leucyl-L-methionyl-L-alanine|L-M-A 0 C14H27N3O4S InChI=1S/C14H27N3O4S/c1-8(2)7-10(15)12(18)17-11(5-6-22-4)13(19)16-9(3)14(20)21/h8-11H,5-7,15H2,1-4H3,(H,16,19)(H,17,18)(H,20,21)/t9-,10-,11-/m0/s1 CPONGMJGVIAWEH-DCAQKATOSA-N 333.449 333.17223 C(=O)([C@@H](N)CC(C)C)N[C@H](C(=O)N[C@H](C(=O)O)C)CCSC Chemspider:16572489 chebi_ontology owl:Class CHEBI:47923 biolink:NamedThing tripeptide Any oligopeptide that consists of three amino-acid residues connected by peptide linkages. tmp52fbn6jp_chebi_relaxed.owl tripeptides|Tripeptide 0 C6H8N3O4R3 186.146 186.05148 C(=O)(NC(C(NC(C(=O)O)*)=O)*)C(N)* KEGG:C00316|Wikipedia:Tripeptide CHEBI:9742|CHEBI:27138 chebi_ontology owl:Class CHEBI:132983 biolink:NamedThing 3-hydroxydecanoic acid A medium-chain fatty acid that is decanoic acid substituted at position 3 by a hydroxy group. tmp52fbn6jp_chebi_relaxed.owl beta-hydroxydecanoic acid|3-hydroxydecanoic acid|3-Hydroxycapric acid|3-hydroxy-decanoic acid|beta-Hydroxydecanoic acid|myrmicacin|beta-hydroxycapric acid 0 C10H20O3 InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13) FYSSBMZUBSBFJL-UHFFFAOYSA-N 188.264 188.14124 C(CC(CCCCCCC)O)(=O)O PMID:17616609|Reaxys:1723419|PMID:15240249|Patent:KR20080112708|Wikipedia:Myrmicacin|PMID:7318031|PMID:15031653|PMID:693915|LIPID_MAPS_instance:LMFA01050153|HMDB:HMDB0002203|CAS:14292-26-3|PMID:4995467 chebi_ontology owl:Class CHEBI:59845 biolink:NamedThing 3-hydroxy fatty acid Any fatty acid with a hydroxy functional group in the beta- or 3-position. beta-Hydroxy fatty acids accumulate during cardiac hypoxia, and can also be used as chemical markers of bacterial endotoxins. tmp52fbn6jp_chebi_relaxed.owl beta-OH fatty acids|3-OH fatty acids|3-OH fatty acid|3-hydroxy fatty acids|beta-hydroxy fatty acids|beta-OH fatty acid|beta-hydroxy fatty acid 0 C3H5O3R 89.07000 89.02387 OC([*])CC(O)=O PMID:17392575|PMID:3094448|PMID:1226425|PMID:7406063 chebi_ontology owl:Class CHEBI:104806 biolink:NamedThing 1-[(3S,9S,10R)-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]-3-(4-methoxyphenyl)urea tmp52fbn6jp_chebi_relaxed.owl 0 C30H44N4O6 InChI=1S/C30H44N4O6/c1-20-18-34(21(2)19-35)29(36)26-16-24(33-30(37)32-23-9-12-25(38-5)13-10-23)11-14-27(26)40-22(3)8-6-7-15-39-28(20)17-31-4/h9-14,16,20-22,28,31,35H,6-8,15,17-19H2,1-5H3,(H2,32,33,37)/t20-,21-,22+,28-/m1/s1 QZYXNEJVPTWBHC-SITKICAQSA-N 556.695 556.32609 C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC LINCS:LSM-16169 chebi_ontology owl:Class CHEBI:140630 biolink:NamedThing methyl 4-nitrobenzyl carbonate A carbonate ester that is dimethyl carbonate in which one of the methyl groups has been replaced by a 4-nitrobenzyl group. tmp52fbn6jp_chebi_relaxed.owl carbonic acid methyl ester 4-nitrobenzyl ester|p-nitrobenzyl methyl carbonate|carbonic acid, methyl (4-nitrophenyl)methyl ester 0 C9H9NO5 InChI=1S/C9H9NO5/c1-14-9(11)15-6-7-2-4-8(5-3-7)10(12)13/h2-5H,6H2,1H3 CTKAQWBPFDASQZ-UHFFFAOYSA-N 211.172 211.04807 C=1(C=CC(=CC1)[N+]([O-])=O)COC(OC)=O Reaxys:3311877|PMID:29496413 chebi_ontology owl:Class CHEBI:46722 biolink:NamedThing carbonate ester Any carbonate that is carbonic acid in which the hydrogens have been replaced by organyl groups. tmp52fbn6jp_chebi_relaxed.owl carbonate ester Wikipedia:Carbonate_ester chebi_ontology owl:Class CHEBI:152911 biolink:NamedThing N-[(2S,3R,4R,5S,6R)-4-Hydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide tmp52fbn6jp_chebi_relaxed.owl WURCS=2.0/3,3,2/[h2112h][a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-2-3/a3-b1_b4-c1 0 C20H37NO15 InChI=1S/C20H37NO15/c1-6-12(28)15(31)16(32)20(33-6)36-18-10(5-24)34-19(11(14(18)30)21-7(2)25)35-17(9(27)4-23)13(29)8(26)3-22/h6,8-20,22-24,26-32H,3-5H2,1-2H3,(H,21,25)/t6-,8+,9-,10+,11+,12+,13-,14+,15+,16-,17+,18+,19-,20-/m0/s1 NMFDPLIEKOFOSK-SYDKOKFJSA-N 531.508 531.21632 O1[C@@H]([C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O)[C@@H](NC(=O)C)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)CO)CO GlyGen:G67059BJ|GlyTouCan:G67059BJ 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. tmp52fbn6jp_chebi_relaxed.owl O-glycosylglycoside|O-glycosylglycosides|oligosacarido|oligosacaridos|Oligosaccharide|oligosaccharides KEGG:C00930 CHEBI:25679|CHEBI:35319|CHEBI:7758 chebi_ontology owl:Class CHEBI:131498 biolink:NamedThing quercetin 3,4'-di-O-beta-D-glucoside A quercetin O-glucoside that is quercetin with two beta-D-glucosyl residues attached at positions 3 and 4'. tmp52fbn6jp_chebi_relaxed.owl 4-[3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl]-2-hydroxyphenyl beta-D-glucopyranoside|Quercetin 3,4'-di-O-beta-D-glucopyranoside|Quercetin 3,4'-diglucoside|quercetin 3,4'-O-diglucoside 0 C27H30O17 InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 RPVIQWDFJPYNJM-DEFKTLOSSA-N 626.518 626.14830 C1=CC(=C(C=C1C2=C(C(C3=C(C=C(C=C3O2)O)O)=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O PMID:25212303|PMID:23656415|KNApSAcK:C00005436|AGR:IND44428178|Wikipedia:Quercetin_3,4%27-diglucoside|PMID:25038704|CAS:29125-80-2|HMDB:HMDB0037363|LIPID_MAPS_instance:LMPK12112104|Chemspider:4478806|AGR:IND43965226|MetaCyc:CPD-14753|Reaxys:4345290 chebi_ontology owl:Class CHEBI:27116 biolink:NamedThing trihydroxyflavone Any hydroxyflavone carrying three hydroxy groups at unspecified positions. tmp52fbn6jp_chebi_relaxed.owl trihydroxyflavones chebi_ontology owl:Class CHEBI:100360 biolink:NamedThing 1-[(4R,7R,8S)-5-[(2-fluorophenyl)-oxomethyl]-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-propylurea tmp52fbn6jp_chebi_relaxed.owl 0 C28H37FN4O5 InChI=1S/C28H37FN4O5/c1-6-13-30-28(36)31-20-11-12-24-22(14-20)26(34)32(4)16-25(37-5)18(2)15-33(19(3)17-38-24)27(35)21-9-7-8-10-23(21)29/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H2,30,31,36)/t18-,19-,25-/m1/s1 IESMZGXEKVWDTA-MPCDZSKCSA-N 528.617 528.27480 CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C LINCS:LSM-11735 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. tmp52fbn6jp_chebi_relaxed.owl aza macrocyclic compound|aza macrocycle|aza-macrocycle|azamacrocycles chebi_ontology owl:Class CHEBI:59337 biolink:NamedThing methylamine hydrochloride The hydrochloride formed from methylamine. tmp52fbn6jp_chebi_relaxed.owl Methylammonium chloride|Monomethylammonium chloride|Methanamine, hydrochloride (1:1)|Monomethylamine hydrochloride|N-Methylammonium chloride|methanaminium chloride 0 CH6ClN InChI=1S/CH5N.ClH/c1-2;/h2H2,1H3;1H NQMRYBIKMRVZLB-UHFFFAOYSA-N 67.51800 67.01888 [Cl-].C[NH3+] CAS:593-51-1 chebi_ontology owl:Class CHEBI:64708 biolink:NamedThing one-carbon compound An organic molecular entity containing a single carbon atom (C1). tmp52fbn6jp_chebi_relaxed.owl one-carbon compounds chebi_ontology owl:Class CHEBI:113437 biolink:NamedThing 3-fluoro-N-[[(8R,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-methylbenzenesulfonamide tmp52fbn6jp_chebi_relaxed.owl 0 C22H32FN5O5S InChI=1S/C22H32FN5O5S/c1-16-11-28(17(2)14-29)22(30)8-5-9-27-12-19(24-25-27)15-33-21(16)13-26(3)34(31,32)20-7-4-6-18(23)10-20/h4,6-7,10,12,16-17,21,29H,5,8-9,11,13-15H2,1-3H3/t16-,17+,21-/m1/s1 HYLLQKBLPQWSSO-LLGFUMIMSA-N 497.585 497.21082 C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)N=N2)[C@@H](C)CO LINCS:LSM-24847 chebi_ontology owl:Class CHEBI:158431 biolink:NamedThing Ala-Phe-Pro tmp52fbn6jp_chebi_relaxed.owl (2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid 0 C17H23N3O4 InChI=1S/C17H23N3O4/c1-11(18)15(21)19-13(10-12-6-3-2-4-7-12)16(22)20-9-5-8-14(20)17(23)24/h2-4,6-7,11,13-14H,5,8-10,18H2,1H3,(H,19,21)(H,23,24)/t11-,13-,14+/m0/s1 OSRZOHXQCUFIQG-FPMFFAJLSA-N 333.388 333.16886 O=C(N1[C@H](CCC1)C(O)=O)[C@@H](NC(=O)[C@@H](N)C)CC2=CC=CC=C2 Chemspider:5382933 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. tmp52fbn6jp_chebi_relaxed.owl Peptid|Peptide|peptido|peptides|peptidos 0 (C2H2NOR)nC2H3NOR KEGG:C00012 CHEBI:25906|CHEBI:14753|CHEBI:7990 chebi_ontology owl:Class CHEBI:171173 biolink:NamedThing TG(16:1(9Z)/18:3(6Z,9Z,12Z)/18:1(9Z)) tmp52fbn6jp_chebi_relaxed.owl [(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-octadec-9-enoate 0 C55H96O6 InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h17,20-21,24-28,34,37,52H,4-16,18-19,22-23,29-33,35-36,38-51H2,1-3H3/b20-17-,24-21-,27-25-,28-26-,37-34-/t52-/m0/s1 XUOLMCLGWGLYGT-APUPBLNDSA-N 853.367 852.72069 O(C(=O)CCCCCCC/C=C\CCCCCCCC)C[C@@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCC Chemspider:59657866|HMDB:HMDB0048767 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. tmp52fbn6jp_chebi_relaxed.owl Triglyzerid|a triacylglycerol|triglycerides|Triglycerid|Triacylglycerol|triacylglycerols|Triglyceride 0 C6H5O6R3 173.10030 173.00861 [*]C(=O)OCC(COC([*])=O)OC([*])=O KEGG:C00422|LIPID_MAPS_class:LMGL0301|PMID:2474544 CHEBI:9664|CHEBI:27085|CHEBI:15255 chebi_ontology owl:Class CHEBI:100726 biolink:NamedThing 1-[(5R,6R,9S)-8-(cyclopropylmethyl)-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-(3,5-dimethyl-4-isoxazolyl)urea tmp52fbn6jp_chebi_relaxed.owl 0 C27H39N5O5 InChI=1S/C27H39N5O5/c1-16-12-32(13-20-7-8-20)17(2)15-36-23-11-21(28-27(34)29-25-18(3)30-37-19(25)4)9-10-22(23)26(33)31(5)14-24(16)35-6/h9-11,16-17,20,24H,7-8,12-15H2,1-6H3,(H2,28,29,34)/t16-,17+,24+/m1/s1 BVCIWUWSCCLIPT-KCYKTTMJSA-N 513.630 513.29512 C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4 LINCS:LSM-12100 chebi_ontology owl:Class CHEBI:106855 biolink:NamedThing N-[(3S,9S,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]-4-pyridinecarboxamide tmp52fbn6jp_chebi_relaxed.owl 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+/m0/s1 UGHRLCJQQBYBPV-HJJDGDTKSA-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-18210 chebi_ontology owl:Class CHEBI:9061 biolink:NamedThing scullcapflavone II A tetramethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7, 8 and 6' and hydroxy groups at positons 5 and 2' respectively. tmp52fbn6jp_chebi_relaxed.owl 5,2'-dihydroxy-6,7,8,6'-tetramethoxyflavone|5-hydroxy-2-(2-hydroxy-6-methoxy-phenyl)-6,7,8-trimethoxy-chromen-4-one|neobaicalein|skullcapflavone II|5-hydroxy-2-(2-hydroxy-6-methoxyphenyl)-6,7,8-trimethoxy-4H-1-benzopyran-4-one 0 C19H18O8 InChI=1S/C19H18O8/c1-23-11-7-5-6-9(20)13(11)12-8-10(21)14-15(22)17(24-2)19(26-4)18(25-3)16(14)27-12/h5-8,20,22H,1-4H3 GMQFOKBGMKVUQZ-UHFFFAOYSA-N 374.34140 374.10017 COc1cccc(O)c1-c1cc(=O)c2c(O)c(OC)c(OC)c(OC)c2o1 PMID:25546119|KNApSAcK:C00001099|PMID:22314230|LIPID_MAPS_instance:LMPK12111423|KEGG:C10183|CAS:55084-08-7|Reaxys:3634558 chebi_ontology owl:Class CHEBI:76875 biolink:NamedThing tetramethoxyflavone Any methoxyflavone with four methoxy substituents. tmp52fbn6jp_chebi_relaxed.owl tetramethoxyflavones chebi_ontology owl:Class CHEBI:127554 biolink:NamedThing N-[(3R,9R,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]-2-thiophenesulfonamide tmp52fbn6jp_chebi_relaxed.owl 0 C32H44N4O6S2 InChI=1S/C32H44N4O6S2/c1-23-19-36(24(2)22-37)32(38)28-18-27(34-44(39,40)31-9-7-17-43-31)10-11-29(28)42-25(3)8-5-6-16-41-30(23)21-35(4)20-26-12-14-33-15-13-26/h7,9-15,17-18,23-25,30,34,37H,5-6,8,16,19-22H2,1-4H3/t23-,24+,25+,30-/m0/s1 PUGQOLSXQKZMDA-RPQPUBLWSA-N 644.848 644.27023 C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4 LINCS:LSM-39111 chebi_ontology owl:Class CHEBI:77923 biolink:NamedThing sodium[alpha-Kdo-(2->8)-alpha-Kdo-OAll II(1),I(7)-lactone] The sodium salt of a carbohydrate lactone formed from alpha-Kdo-(2->8)-alpha-Kdo-OAll by lactone formation between the carboxy group of the non-reducing alpha-Kdo residue and O-7 of the alpha-Kdo-OAll residue. tmp52fbn6jp_chebi_relaxed.owl [alpha-Kdo-(2->8)-alpha-Kdo-OAll II(1),I(7)-lactone] sodium salt|sodium 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-(allyl 3-deoxy-alpha-D-manno-oct-2-ulopyranosid)onate II(1),I(7)-lactone|sodium (2R,4R,5R,6S)-2-(allyloxy)-6-{(3R,6R,8R,9R,10R)-8-[(1R)-1,2-dihydroxyethyl]-9,10-dihydroxy-5-oxo-1,4,7-trioxaspiro[5.5]undec-3-yl}-4,5-dihydroxytetrahydro-2H-pyran-2-carboxylate|Na[alpha-Kdo-(2->8)-alpha-Kdo-OAll II(1),I(7)-lactone]|Kdo-(2->8)-Kdo-1.7-lactone allyl glycoside sodium salt|sodium 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-(prop-2-en-1-yl 3-deoxy-alpha-D-manno-oct-2-ulopyranosid)onate II(1),I(7)-lactone 0 C19H27NaO14 InChI=1S/C19H28O14.Na/c1-2-3-29-18(16(26)27)4-8(21)13(25)15(33-18)11-7-30-19(17(28)31-11)5-9(22)12(24)14(32-19)10(23)6-20;/h2,8-15,20-25H,1,3-7H2,(H,26,27);/q;+1/p-1/t8-,9-,10-,11-,12-,13-,14-,15-,18-,19-;/m1./s1 CMRYYCZEIZHONA-WFFHLMICSA-M 502.39900 502.12985 [Na+].OC[C@@H](O)[C@H]1O[C@@]2(C[C@@H](O)[C@H]1O)OC[C@@H](OC2=O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C([O-])=O PMID:19665108 chebi_ontology owl:Class CHEBI:38700 biolink:NamedThing organic sodium salt tmp52fbn6jp_chebi_relaxed.owl organic sodium salt|organic sodium salts chebi_ontology owl:Class CHEBI:93798 biolink:NamedThing (2S)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-amino-3-mercaptopropyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester tmp52fbn6jp_chebi_relaxed.owl 0 C26H45N3O6S2 InChI=1S/C26H45N3O6S2/c1-6-19(4)23(28-15-21(27)17-36)16-34-24(14-20-10-8-7-9-11-20)25(30)29-22(12-13-37(5,32)33)26(31)35-18(2)3/h7-11,18-19,21-24,28,36H,6,12-17,27H2,1-5H3,(H,29,30)/t19?,21-,22+,23-,24+/m1/s1 PGOKBMWPBDRDGN-LVCZELDUSA-N 559.785 559.27498 CCC(C)[C@@H](CO[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@H](CS)N LINCS:LSM-4321 chebi_ontology owl:Class CHEBI:35850 biolink:NamedThing sulfone An organosulfur compound having the structure RS(=O)2R (R =/= H). tmp52fbn6jp_chebi_relaxed.owl sulfone|sulfones chebi_ontology owl:Class CHEBI:140912 biolink:NamedThing Lewis Y antigen One of the blood groups of the Lewis antigen system tmp52fbn6jp_chebi_relaxed.owl LeY|R-alpha-D-Gal-1,3-alpha-D-GlcNAc-(alpha1,3-Fuc)-1,4-D-Gal-1,2-alpha-D-Fuc chebi_ontology owl:Class CHEBI:50860 biolink:NamedThing organic molecular entity Any molecular entity that contains carbon. tmp52fbn6jp_chebi_relaxed.owl organic molecular entities|organic entity|organic compounds CHEBI:33244|CHEBI:25700 chebi_ontology owl:Class CHEBI:129701 biolink:NamedThing [(1S)-7-methoxy-1',9-dimethyl-2-(4-methylphenyl)sulfonyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol tmp52fbn6jp_chebi_relaxed.owl 0 C26H33N3O4S InChI=1S/C26H33N3O4S/c1-18-5-8-20(9-6-18)34(31,32)29-17-26(11-13-27(2)14-12-26)24-21-10-7-19(33-4)15-22(21)28(3)25(24)23(29)16-30/h5-10,15,23,30H,11-14,16-17H2,1-4H3/t23-/m1/s1 SVRMGLGOVLSVPJ-HSZRJFAPSA-N 483.625 483.21918 CC1=CC=C(C=C1)S(=O)(=O)N2CC3(CCN(CC3)C)C4=C([C@H]2CO)N(C5=C4C=CC(=C5)OC)C LINCS:LSM-41252 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. tmp52fbn6jp_chebi_relaxed.owl harmala alkaloids chebi_ontology owl:Class CHEBI:143764 biolink:NamedThing 3-hydroxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]pentanedioic acid tmp52fbn6jp_chebi_relaxed.owl 0 C16H24O7 InChI=1S/C16H24O7/c1-14(2)9-4-5-15(14,3)10(6-9)23-13(21)16(22,7-11(17)18)8-12(19)20/h9-10,22H,4-8H2,1-3H3,(H,17,18)(H,19,20) OAWJOZQLMVETKE-UHFFFAOYSA-N 328.358 328.152 O=C(OC1C2(C(C)(C)C(C1)CC2)C)C(O)(CC(=O)O)CC(=O)O 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). tmp52fbn6jp_chebi_relaxed.owl monoterpenoids LIPID_MAPS_class:LMPR0102 chebi_ontology owl:Class CHEBI:33896 biolink:NamedThing guluronic acids tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:24592 biolink:NamedThing hexuronic acid tmp52fbn6jp_chebi_relaxed.owl hexuronic acid|hexuronic acids chebi_ontology owl:Class CHEBI:81702 biolink:NamedThing (S)-Hemiketal tmp52fbn6jp_chebi_relaxed.owl 0 C16H16O6 InChI=1S/C16H16O6/c1-16(21)14-9(6-10(22-16)7-12(18)19)5-8-3-2-4-11(17)13(8)15(14)20/h2-4,10,17,21H,5-7H2,1H3,(H,18,19)/t10-,16?/m0/s1 YIEUIGLDTPWIHC-VQVVDHBBSA-N 304.29460 304.09469 CC1(O)O[C@H](CC(O)=O)CC2=C1C(=O)c1c(O)cccc1C2 KEGG:C18356 chebi_ontology owl:Class CHEBI:36963 biolink:NamedThing organooxygen compound An organochalcogen compound containing at least one carbon-oxygen bond. tmp52fbn6jp_chebi_relaxed.owl organooxygen compounds|organooxygen compound PMID:17586126 chebi_ontology owl:Class CHEBI:126024 biolink:NamedThing LSM-37591 tmp52fbn6jp_chebi_relaxed.owl 0 C22H31N3OS InChI=1S/C22H31N3OS/c1-5-7-16-8-10-17(11-9-16)21-19(12-23-15(3)4)25(20(21)13-26)22-24-18(6-2)14-27-22/h5,7-11,14-15,19-21,23,26H,6,12-13H2,1-4H3/t19-,20-,21+/m0/s1 JGSPVHKLUFJULS-PCCBWWKXSA-N 385.568 385.21878 CCC1=CSC(=N1)N2[C@H]([C@H]([C@@H]2CO)C3=CC=C(C=C3)C=CC)CNC(C)C LINCS:LSM-37591 chebi_ontology owl:Class CHEBI:22712 biolink:NamedThing benzenes Any benzenoid aromatic compound consisting of the benzene skeleton and its substituted derivatives. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:147921 biolink:NamedThing N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5S)-5-Acetamido-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(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-4,5-dihydroxy-6-(hydroxymethyl)oxan-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-3-yl]acetamide tmp52fbn6jp_chebi_relaxed.owl WURCS=2.0/4,9,8/[h2122h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-2-3-4-4-4-4-4-4/a4-b1_b4-c1_c3-d1_c6-g1_d2-e1_e2-f1_g3-h1_g6-i1 0 C58H100N2O46 InChI=1S/C58H100N2O46/c1-13(69)59-15(3-61)26(72)45(16(71)4-62)101-51-25(60-14(2)70)34(80)46(22(10-68)98-51)102-56-44(90)48(104-57-50(39(85)31(77)20(8-66)96-57)106-58-49(38(84)30(76)21(9-67)97-58)105-55-42(88)37(83)29(75)19(7-65)95-55)33(79)24(100-56)12-92-53-43(89)47(103-54-41(87)36(82)28(74)18(6-64)94-54)32(78)23(99-53)11-91-52-40(86)35(81)27(73)17(5-63)93-52/h15-58,61-68,71-90H,3-12H2,1-2H3,(H,59,69)(H,60,70)/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+,55+,56-,57+,58+/m0/s1 NVJRPSSXVCLQKJ-GRVFUIDLSA-N 1561.406 1560.55472 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]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]6O[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O)CO)CO)CO GlyTouCan:G15317IZ|GlyGen:G15317IZ chebi_ontology owl:Class CHEBI:173843 biolink:NamedThing 1-(4-Methoxyphenyl)-2-nitroethylene tmp52fbn6jp_chebi_relaxed.owl 1-methoxy-4-[(E)-2-nitroethenyl]benzene 0 C9H9NO3 InChI=1S/C9H9NO3/c1-13-9-4-2-8(3-5-9)6-7-10(11)12/h2-7H,1H3/b7-6+ JKQUXSHVQGBODD-VOTSOKGWSA-N 179.175 179.05824 O(C1=CC=C(C=C1)/C=C/[N+]([O-])=O)C Chemspider:608130|HMDB:HMDB0032595 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. tmp52fbn6jp_chebi_relaxed.owl methoxybenzene chebi_ontology owl:Class CHEBI:131259 biolink:NamedThing 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide tmp52fbn6jp_chebi_relaxed.owl 0 C22H25FN2O6S InChI=1S/C22H25FN2O6S/c1-32(28,29)25-14-6-7-19-16(8-14)17-9-15(30-20(12-26)22(17)31-19)10-21(27)24-11-13-4-2-3-5-18(13)23/h2-8,15,17,20,22,25-26H,9-12H2,1H3,(H,24,27)/t15-,17+,20-,22-/m0/s1 YAXGDUBZOVIXTE-XFSCSUFISA-N 464.509 464.14174 CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=C4F LINCS:LSM-21871 chebi_ontology owl:Class CHEBI:35358 biolink:NamedThing sulfonamide An amide of a sulfonic acid RS(=O)2NR'2. tmp52fbn6jp_chebi_relaxed.owl sulfonamides 0 NO2SR3 78.07100 77.96497 [*]S(=O)(=O)N([*])[*] PMID:2434548|PMID:26832216|PMID:26811268|PMID:11498380|Wikipedia:Sulfonamide chebi_ontology owl:Class CHEBI:151762 biolink:NamedThing beta-D-Glcp-(1->5)-beta-D-Xylf A glycosylxylose consisting of beta-D-glucopyranose and beta-D-xylofuranose residues joined in sequence by a (1->5) glycosidic bond. tmp52fbn6jp_chebi_relaxed.owl WURCS=2.0/2,2,1/[a212h-1b_1-4][a2122h-1b_1-5]/1-2/a5-b1|beta-D-gluco-hexopyranosyl-(1->5)-beta-D-xylo-pentofuranose|5-O-beta-D-glucopyranosyl-beta-D-xylofuranose|Glc(b1-5)b-Xylf|(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxane-3,4,5-triol 0 C11H20O10 InChI=1S/C11H20O10/c12-1-3-5(13)7(15)9(17)11(21-3)19-2-4-6(14)8(16)10(18)20-4/h3-18H,1-2H2/t3-,4-,5-,6+,7+,8-,9-,10-,11-/m1/s1 KMIKSOYDDIZGBV-AVJUFXKRSA-N 312.271 312.10565 O1[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO GlyTouCan:G53874UJ|GlyGen:G53874UJ chebi_ontology owl:Class CHEBI:35380 biolink:NamedThing glycosylxylose Any xylose in which one of the hydroxy groups has undergone formal glycosylation. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:76607 biolink:NamedThing macitentan A member of the class of sulfamides in which the two amino groups of sulfonamide are substituted by 5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl and propyl groups. An orphan drug used for the treatment of pulmonary arterial hypertension. tmp52fbn6jp_chebi_relaxed.owl ACT-064992|macitentanum|N-[5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]-N'-propylsulfuric diamide|macitentan|OPSUMIT|ACT064992|ACT 064992 0 C19H20Br2N6O4S InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27) JGCMEBMXRHSZKX-UHFFFAOYSA-N 588.27300 585.96335 CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 PMID:21403842|PMID:22311911|Wikipedia:Macitentan|PMID:23830395|PMID:23204120|PMID:23817130|PMID:22189899|Drug_Central:4809|PMID:22525377|Patent:WO2007119214|PMID:24249746|PMID:22348175|PMID:24261583|Patent:US2008233188|PMID:23192269|KEGG:D10135|PMID:23077657|PMID:23682110|PMID:23068290|PMID:24122306|PMID:24297706|Patent:WO2008026156|PMID:24122797|PMID:23900878|PMID:23353592|PMID:22458347|Reaxys:11340634|PMID:23568224|PMID:23984728|PMID:22862294|CAS:441798-33-0|PMID:23997048 chebi_ontology owl:Class CHEBI:35618 biolink:NamedThing aromatic ether Any ether in which the oxygen is attached to at least one aryl substituent. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:83507 biolink:NamedThing N-ethylperfluorooctane sulfonamidoacetic acid A sulfonamide that is the N-ethyl derivative of perfluorooctane sulfonamidoacetic acid. tmp52fbn6jp_chebi_relaxed.owl 2-(N-ethyl-perfluorooctane sulfonamido) acetic acid 0 C12H8F17NO4S InChI=1S/C12H8F17NO4S/c1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h2-3H2,1H3,(H,31,32) CKRXVVGETMYFIO-UHFFFAOYSA-N 585.23400 584.99026 CCN(CC(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F CAS:2991-50-6|Reaxys:1811212 chebi_ontology owl:Class CHEBI:37143 biolink:NamedThing organofluorine compound An organofluorine compound is a compound containing at least one carbon-fluorine bond. tmp52fbn6jp_chebi_relaxed.owl organofluorine compound|fluoroorganics|fluoroorganic compounds|fluororganische Verbindungen|organofluorine compounds|fluoroorganic compound 0 FR 18.998 18.99840 *F MetaCyc:Fluorides chebi_ontology owl:Class CHEBI:88414 biolink:NamedThing (S)-2-methylbutanal A 2-methylbutanal that has S configuration. tmp52fbn6jp_chebi_relaxed.owl (2S)-2-methylbutyraldehyde|(S)-alpha-methylbutyric aldehyde|(S)-2-methylbutyraldehyde|(2S)-2-methylbutanal|(S)-2-methylbutyric aldehyde|(2S)-2-methylbutyric aldehyde 0 C5H10O InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3/t5-/m0/s1 BYGQBDHUGHBGMD-YFKPBYRVSA-N 86.132 86.07316 CC[C@H](C)C(=O)[H] PMID:17314143|PMID:26717969|PMID:12848563|HMDB:HMDB0031525 chebi_ontology owl:Class CHEBI:16182 biolink:NamedThing 2-methylbutanal A methylbutanal in which the methyl substituent is at position 2. tmp52fbn6jp_chebi_relaxed.owl 2-Methylbutanal|2-methylbutyraldehyde|2-methylbutanal|2-Methylbutyraldehyde 0 C5H10O InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3 BYGQBDHUGHBGMD-UHFFFAOYSA-N 86.13230 86.07316 [H]C(=O)C(C)CC CAS:96-17-3|HMDB:HMDB0031526|KEGG:C02223|PMID:25148982|PMID:15667998|PMID:24281757|PMID:23461409|PMID:24295708|Reaxys:1633540|PMID:25315151 CHEBI:1200|CHEBI:19692|CHEBI:11615 chebi_ontology owl:Class CHEBI:21362 biolink:NamedThing L-methioninamide An amino acid amide that is L-methionine in which the carboxy OH group is replaced by NH2. tmp52fbn6jp_chebi_relaxed.owl L-methionine amide|L-methioninamide 0 C5H12N2OS InChI=1S/C5H12N2OS/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H2,7,8)/t4-/m0/s1 GSYTVXOARWSQSV-BYPYZUCNSA-N 148.22700 148.06703 CSCC[C@H](N)C(N)=O CAS:4510-08-1|PMID:23712791|Patent:CH688677|Reaxys:1722287 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. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:10050 biolink:NamedThing XV638 A member of the class of diazepanones that is 1,3-diazepane which is substituted by a 3-(1,3-thiazol-2-ylcarbamoyl)benzyl group at positions 1 and 3, oxo group at position 2, hydroxy groups at positions 5S and 6S, and benzyl groups at positions 4R and 7R. It is a potent HIV-1 protease inhibitor. tmp52fbn6jp_chebi_relaxed.owl XV-638|3,3'-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepane-1,3-diyl]dimethanediyl}bis[N-(1,3-thiazol-2-yl)benzamide]|XV638|3,3'-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepane-1,3-diyl]bis(methylene)}bis[N-(1,3-thiazol-2-yl)benzamide]|[4R-(4alpha,5alpha,6beta,7beta)]-3,3'-[[tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepine-1,3(2H)-diyl]bis(methylene)]bis[N-2-thiazolylbenzamide] 0 C41H38N6O5S2 InChI=1S/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34-,35+,36+/m1/s1 JDALSSGOBMTZEP-NWJWHWDBSA-N 758.910 758.23451 O[C@@H]1[C@@H](O)[C@@H](CC2=CC=CC=C2)N(CC2=CC=CC(=C2)C(=O)NC2=NC=CS2)C(=O)N(CC2=CC(=CC=C2)C(=O)NC2=NC=CS2)[C@@H]1CC1=CC=CC=C1 KEGG:C06488|PMID:9575185|PDBeChem:XV6|PMID:16054372|PMID:9790666|DrugBank:DB02702|PMID:9003516|CAS:183854-11-7 CHEBI:46527 chebi_ontology owl:Class CHEBI:22702 biolink:NamedThing benzamides tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:88268 biolink:NamedThing (7Z,10Z)-hexadecadienoyl-containing glycerolipid A glycerolipid where one of the acyl groups is specified as (7Z,10Z)-hexadecadienoyl. tmp52fbn6jp_chebi_relaxed.owl a (7Z,10Z)-hexadecadienoyl-containing glycerolipid 0 C16H27OR 235.386 235.20619 *C(CCCCC/C=C\C/C=C\CCCCC)=O chebi_ontology owl:Class CHEBI:35741 biolink:NamedThing glycerolipid Any member of the group of lipids containing a common glycerol backbone to which at least one fatty acid-derived group is attached. tmp52fbn6jp_chebi_relaxed.owl glycerolipids PMID:18606873 chebi_ontology owl:Class CHEBI:64022 biolink:NamedThing nebivolol A racemate consisting of equal amounts of (R,S,S,S)-nebivolol and (S,R,R,R)-nebivolol. A cardioselective beta blocker, it has vasodilatory activity but lacks intrinsic sympathomimetic and membrane-stabilising activity. It is used as the hydrochloride salt for the management of hypertension, and as an adjunct to standard therapy in elderly patients with stable chronic heart failure. tmp52fbn6jp_chebi_relaxed.owl dl-nebivolol|(1RS,1'RS)-2,2'-iminobis{1-[(2RS,2'SR)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanol}|nebivololum|nebivolol|(1RS,1'RS)-1,1'-[(2RS,2'SR)-bis(6-fluorochroman-2-yl)]-2,2'-iminodiethanol Reaxys:4789059|PMID:19815121|PMID:18786089|PMID:19443516|PMID:20620250|PMID:17661735|PMID:18083889|DrugBank:DB04861|Wikipedia:Nebivolol|PMID:18221115|CAS:118457-14-0|PMID:23314750|PMID:18078016|Patent:US4654362|KEGG:D05127 chebi_ontology owl:Class CHEBI:60911 biolink:NamedThing racemate A racemate is an equimolar mixture of a pair of enantiomers. tmp52fbn6jp_chebi_relaxed.owl racemic mixture|melange racemique|racemates chebi_ontology owl:Class CHEBI:68513 biolink:NamedThing 3,4-dihydroxy-4-methylhexadecanoic acid A dihydroxy monocarboxylic acid that consists of palmitic acid bearing two hydroxy substituents at positions 3 and 4 and a methyl substituent at position 4. tmp52fbn6jp_chebi_relaxed.owl 2,5-dideoxy-4-C-dodecylpentonic acid|3,4-dihydroxy-4-methylpalmitic acid 0 C17H34O4 InChI=1S/C17H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-17(2,21)15(18)14-16(19)20/h15,18,21H,3-14H2,1-2H3,(H,19,20) NACNPFXTZNCJJY-UHFFFAOYSA-N 302.44950 302.24571 CCCCCCCCCCCCC(C)(O)C(O)CC(O)=O chebi_ontology owl:Class CHEBI:15904 biolink:NamedThing long-chain fatty acid A fatty acid with a chain length ranging from C13 to C22. tmp52fbn6jp_chebi_relaxed.owl Higher fatty acid|LCFA|Long-chain fatty acid|LCFAs|long-chain fatty acids 0 CHO2R 45.017 44.99765 OC([*])=O KEGG:C00638 CHEBI:13655|CHEBI:6528|CHEBI:14529|CHEBI:25075 chebi_ontology owl:Class CHEBI:148214 biolink:NamedThing (2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,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-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid tmp52fbn6jp_chebi_relaxed.owl Gal(b1-3)GlcNAc(b1-3)[NeuAc(a2-6)]a-GalNAc|beta-D-galacto-hexopyranosyl-(1->3)-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-alpha-D-galacto-hexopyranose|WURCS=2.0/4,4,3/[a2112h-1a_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4/a3-b1_a6-d2_b3-c1 0 C33H55N3O24 InChI=1S/C33H55N3O24/c1-9(40)34-17-12(43)4-33(32(52)53,60-28(17)20(45)13(44)5-37)54-8-16-23(48)26(18(29(51)55-16)35-10(2)41)58-30-19(36-11(3)42)27(22(47)15(7-39)56-30)59-31-25(50)24(49)21(46)14(6-38)57-31/h12-31,37-39,43-51H,4-8H2,1-3H3,(H,34,40)(H,35,41)(H,36,42)(H,52,53)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22+,23-,24-,25+,26+,27+,28+,29-,30-,31-,33+/m0/s1 XYIZBPCRLINKPW-ZTBYRVLPSA-N 877.800 877.31755 O([C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1NC(=O)C)CO[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]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]3NC(=O)C)CO GlyTouCan:G19749DC|GlyGen:G19749DC chebi_ontology owl:Class CHEBI:25508 biolink:NamedThing neuraminic acids tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:48900 biolink:NamedThing thiazoloisoindole tmp52fbn6jp_chebi_relaxed.owl thiazoloisoindoles 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. tmp52fbn6jp_chebi_relaxed.owl organic heterotricyclic compounds|heterotricyclic compounds chebi_ontology owl:Class CHEBI:103557 biolink:NamedThing N-[(3R,9S,10R)-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]cyclohexanecarboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C33H54N4O6 InChI=1S/C33H54N4O6/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/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24+,25-,30-/m1/s1 PLFJTCJSGHSPAZ-FJRSXGRASA-N 602.806 602.40434 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)C(=O)NC(C)C LINCS:LSM-14901 chebi_ontology owl:Class CHEBI:38377 biolink:NamedThing cis-9-dodecenoic acid A 9-dodecenoic acid having cis-configuration. tmp52fbn6jp_chebi_relaxed.owl 12:1, n-3 cis|(Z)-9-dodecenoic acid|Dodec-9c-ensaeure|cis-dodec-9-enoic acid|(9Z)-dodec-9-enoic acid|C12:1, n-3 cis|dodec-9c-enoic acid|9Z-dodecenoic acid|(Z)-dodec-9-enoic acid|9Z-Dodecensaeure|lauroleic acid 0 C12H22O2 InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-4H,2,5-11H2,1H3,(H,13,14)/b4-3- FKLSONDBCYHMOQ-ARJAWSKDSA-N 198.30188 198.16198 CC\C=C/CCCCCCCC(O)=O Reaxys:1933804|LIPID_MAPS_instance:LMFA01030229 chebi_ontology owl:Class CHEBI:38375 biolink:NamedThing 9-dodecenoic acid A dodecenoic acid having its double bond in the 9-position. tmp52fbn6jp_chebi_relaxed.owl dodec-9-enoic acid|C12:1, n-3|9-lauroleic acid|Dodec-9-ensaeure|9-Dodecensaeure|12:1, n-3 0 C12H22O2 InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-4H,2,5-11H2,1H3,(H,13,14) FKLSONDBCYHMOQ-UHFFFAOYSA-N 198.30188 198.16198 [H]C(CCCCCCCC(O)=O)=CCC PMID:4300983|LIPID_MAPS_instance:LMFA01030041|CAS:2382-40-3 chebi_ontology owl:Class CHEBI:96235 biolink:NamedThing 1-[[(8R,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]-1-methyl-3-(1-naphthalenyl)urea tmp52fbn6jp_chebi_relaxed.owl 0 C27H36N6O4 InChI=1S/C27H36N6O4/c1-19-14-33(20(2)17-34)26(35)12-7-13-32-15-22(29-30-32)18-37-25(19)16-31(3)27(36)28-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,15,19-20,25,34H,7,12-14,16-18H2,1-3H3,(H,28,36)/t19-,20+,25-/m1/s1 XVJRXGRWNAMAGP-OHUGHZGNSA-N 508.614 508.27980 C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)N=N2)[C@@H](C)CO LINCS:LSM-7614 chebi_ontology owl:Class CHEBI:91080 biolink:NamedThing tetrasodium 5'-phosphonatopyridoxal-6-azobenzene-2,4-disulfonate An organic sodium salt that is the tetrasodium salt of 5'-phosphopyridoxal-6-azobenzene-2,4-disulfonic acid tmp52fbn6jp_chebi_relaxed.owl PPADS tetrasodium salt|sodium 5'-phosphonatopyridoxal-6-azobenzene-2,4-disulfonate|tetrasodium 4-({4-formyl-5-hydroxy-6-methyl-3-[(phosphonatooxy)methyl]pyridin-2-yl}diazenyl)benzene-1,3-disulfonate 0 C14H10N3Na4O12PS2 InChI=1S/C14H14N3O12PS2.4Na/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28;;;;/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28);;;;/q;4*+1/p-4 KURWUCJJNVPCHT-UHFFFAOYSA-J 599.308 598.90343 C=1(C(=C(C(=NC1N=NC2=CC=C(C=C2S([O-])(=O)=O)S([O-])(=O)=O)C)O)C(=O)[H])COP([O-])(=O)[O-].[Na+].[Na+].[Na+].[Na+] PMID:1330591|PMID:26647910|PMID:26680209|PMID:8306091|Reaxys:8180951|PMID:26472871 chebi_ontology owl:Class CHEBI:64382 biolink:NamedThing organosulfonate salt Any organic salt prepared using an organosulfonic acid as the acid component. tmp52fbn6jp_chebi_relaxed.owl organosulphonate salts|organosulphonate salt|organosulfonate salts chebi_ontology owl:Class CHEBI:30421 biolink:NamedThing bismuthane tmp52fbn6jp_chebi_relaxed.owl trihydridobismuth|[BiH3]|BiH3|bismuthine|bismuthane|bismuth trihydride 0 BiH3 InChI=1S/Bi.3H BPBOBPIKWGUSQG-UHFFFAOYSA-N 212.00420 212.00388 [H][Bi]([H])[H] KEGG:C15471|Gmelin:1083|CAS:7440-69-9|CAS:18288-22-7 chebi_ontology owl:Class CHEBI:37176 biolink:NamedThing mononuclear parent hydride tmp52fbn6jp_chebi_relaxed.owl mononuclear parent hydrides|mononuclear hydride|mononuclear hydrides chebi_ontology owl:Class CHEBI:123963 biolink:NamedThing N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C36H40N4O4 InChI=1S/C36H40N4O4/c1-25-21-40(26(2)24-41)35(42)20-31-19-32(38-36(43)30-15-17-37-18-16-30)13-14-33(31)44-34(25)23-39(3)22-27-9-11-29(12-10-27)28-7-5-4-6-8-28/h4-19,25-26,34,41H,20-24H2,1-3H3,(H,38,43)/t25-,26+,34-/m1/s1 IQSVNIDGIMJPQN-NWDSAUNBSA-N 592.729 592.30496 C[C@@H]1CN(C(=O)CC2=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-35405 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. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:140117 biolink:NamedThing Peruvianoside I tmp52fbn6jp_chebi_relaxed.owl 0 C23H26O12 InChI=1S/C23H26O12/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/h3-6,12,17,20-25,27-30H,7-8H2,1-2H3/t12-,17?,20-,21?,22+,23-/m1/s1 JUTUYETVYPXSNI-KAFZJIQCSA-N 494.446 494.14243 C1(=CC2=C(C(=C1)O[C@H]3[C@H](C([C@@H](C(O3)CO)O)O)O)C(C[C@@H](O2)C4=CC(=C(C(=C4)OC)O)OC)=O)O LIPID_MAPS_instance:LMPK12140456 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. tmp52fbn6jp_chebi_relaxed.owl glycosides|O-glycosides|O-glycoside chebi_ontology owl:Class CHEBI:24392 biolink:NamedThing glycolipid antibiotic tmp52fbn6jp_chebi_relaxed.owl glycolipid antibiotics chebi_ontology owl:Class CHEBI:23007 biolink:NamedThing carbohydrate-containing antibiotic Any carbohydrate derivative that exhibits antibiotic activity. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:97418 biolink:NamedThing (3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(2-pyridin-4-ylethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C32H35N5O3S InChI=1S/C32H35N5O3S/c1-32(2,3)41(40)37-21-26-20-27(31(39)35-17-9-22-7-13-33-14-8-22)36-30(29(26)28(37)12-18-38)25-6-4-5-24(19-25)23-10-15-34-16-11-23/h4-8,10-11,13-16,19-20,28,38H,9,12,17-18,21H2,1-3H3,(H,35,39)/t28-,41-/m0/s1 UNXBJJPJSXSVQI-VELXTTODSA-N 569.719 569.24606 CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=NC=C4)C(=O)NCCC5=CC=NC=C5 LINCS:LSM-8797 chebi_ontology owl:Class CHEBI:38193 biolink:NamedThing phenylpyridine tmp52fbn6jp_chebi_relaxed.owl phenylpyridines chebi_ontology owl:Class CHEBI:140312 biolink:NamedThing [beta-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-N-(beta-D-Asp)-L-Lys-D-Ala-D-Ala)]n polyanion A polyanionic polymer corresponding to the major form of [beta-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-N-(beta-D-Asp)-L-Lys-D-Ala-D-Ala)]n at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl [beta-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-N-(beta-D-Asp)-L-Lys-D-Ala-D-Ala)]n -2 (C43H67N9O22)n.H2O chebi_ontology owl:Class CHEBI:61469 biolink:NamedThing polyanionic polymer A polymer, composed of polyanion macromolecules. tmp52fbn6jp_chebi_relaxed.owl polyanion|polyanions chebi_ontology owl:Class CHEBI:37162 biolink:NamedThing trans-2-dodecenoic acid The trans isomer of 2-dodecenoic acid. tmp52fbn6jp_chebi_relaxed.owl 2t-Dodecensaeure|(E)-2-dodecenoic acid|2-lauroleic acid|(2E)-dodec-2-enoic acid|trans-2-lauroleic acid|trans-dodec-2-enoic acid|12:1, n-10 trans|Dodecen-(2t)-saeure|C12:1, n-10 trans 0 C12H22O2 InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10+ PAWGRNGPMLVJQH-ZHACJKMWSA-N 198.302 198.16198 C(CCCCCCCC)/C=C/C(=O)O Beilstein:1722819|Reaxys:1722819|PMID:3943313|LIPID_MAPS_instance:LMFA01030037 chebi_ontology owl:Class CHEBI:38371 biolink:NamedThing 2-dodecenoic acid A dodecenoic acid having its double bond at position 2. tmp52fbn6jp_chebi_relaxed.owl Dodec-2-ensaeure|dodec-2-enoic acids|2-dodecenoic acids|C12:1|12:1|2-Dodecensaeure|dodec-2-enoic acid 0 C12H22O2 InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14) PAWGRNGPMLVJQH-UHFFFAOYSA-N 198.30188 198.16198 [H]C(CCCCCCCCC)=CC(O)=O CAS:4412-16-2 chebi_ontology owl:Class CHEBI:521033 biolink:NamedThing dutasteride An aza-steroid that is inasteride in which the tert-butyl group is replaced by a 2,5-bis(trifluoromethyl)phenyl group. A synthetic 4-azasteroid, dutasteride is a selective inhibitor of both the type 1 and type 2 isoforms of steroid 5alpha-reductase, an intracellular enzyme that converts testosterone to 5alpha-dihydrotestosterone. Dutasteride is used for the treatment of symptomatic benign prostatic hyperplasia in men with an enlarged prostate gland. tmp52fbn6jp_chebi_relaxed.owl alpha,alpha,alpha,alpha',alpha',alpha'-hexafluoro-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxy-2',5'-xylidide|N-[2,5-bis(trifluoromethyl)phenyl]-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxamide|(5alpha,17beta)-N-(2,5-bis(trifluoromethyl)phenyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide 0 C27H30F6N2O2 InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1 JWJOTENAMICLJG-QWBYCMEYSA-N 528.531 528.22115 C=1C(N[C@]2([C@@](C1)(C)[C@]3(CC[C@@]4([C@](CC[C@]4([C@]3([H])CC2)[H])(C(=O)NC5=CC(=CC=C5C(F)(F)F)C(F)(F)F)[H])C)[H])[H])=O Wikipedia:Dutasteride|CAS:164656-23-9|Drug_Central:973|Patent:WO9507927|DrugBank:DB01126|Beilstein:7401530|KEGG:D03820 chebi_ontology owl:Class CHEBI:35726 biolink:NamedThing aza-steroid An aza-steroid is a steroid where in the carbon skeleton a carbon atom is replaced by nitrogen. tmp52fbn6jp_chebi_relaxed.owl aza-steroid|aza-steroids chebi_ontology owl:Class CHEBI:66216 biolink:NamedThing tetrahydroxysqualene A triterpenoid that is squalene substituted by four hydroxy groups. It is isolated from Rhus taitensis and has been shown to exhibit antimycobacterial activity. tmp52fbn6jp_chebi_relaxed.owl (6E,10E,14E,18E)-2,23-bis(hydroxymethyl)-6,10,15,19-tetramethyltetracosa-2,6,10,14,18,22-hexaene-1,24-diol 0 C30H50O4 InChI=1S/C30H50O4/c1-25(13-7-15-27(3)17-9-19-29(21-31)22-32)11-5-6-12-26(2)14-8-16-28(4)18-10-20-30(23-33)24-34/h11-12,15-16,19-20,31-34H,5-10,13-14,17-18,21-24H2,1-4H3/b25-11+,26-12+,27-15+,28-16+ YMMHDITUHQNNKU-DKTKHUEWSA-N 474.71560 474.37091 C\C(CC\C=C(/C)CCC=C(CO)CO)=C/CC\C=C(/C)CC\C=C(/C)CCC=C(CO)CO PMID:18710283|Reaxys:19220861 chebi_ontology owl:Class CHEBI:33573 biolink:NamedThing tetrol A polyol that contains 4 hydroxy groups. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:140688 biolink:NamedThing cis-9,10-methylenehexadecanoyl-CoA(4-) tmp52fbn6jp_chebi_relaxed.owl -4 C38H62N7O17P3S InChI=1S/C38H66N7O17P3S/c1-4-5-6-10-13-25-20-26(25)14-11-8-7-9-12-15-29(47)66-19-18-40-28(46)16-17-41-36(50)33(49)38(2,3)22-59-65(56,57)62-64(54,55)58-21-27-32(61-63(51,52)53)31(48)37(60-27)45-24-44-30-34(39)42-23-43-35(30)45/h23-27,31-33,37,48-49H,4-22H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-4/t25-,26+,27+,31+,32+,33-,37+/m0/s1 BFNSTMZTKHJMAT-FEJRGTKPSA-J 1013.924 1013.31577 CCCCCC[C@H]1C[C@H]1CCCCCCCC(=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 chebi_ontology owl:Class CHEBI:182145 biolink:NamedThing 2-[(2-Aminobenzoyl)amino]propanoic acid tmp52fbn6jp_chebi_relaxed.owl 2-[(2-aminobenzoyl)amino]propanoic acid 0 C10H12N2O3 InChI=1S/C10H12N2O3/c1-6(10(14)15)12-9(13)7-4-2-3-5-8(7)11/h2-6H,11H2,1H3,(H,12,13)(H,14,15) URJSQVJWZNGFOL-UHFFFAOYSA-N 208.217 208.08479 O=C(NC(C)C(O)=O)C=1C(N)=CC=CC1 Chemspider:10556293 chebi_ontology owl:Class CHEBI:16180 biolink:NamedThing N-acylglycine An N-acyl-amino acid in which amino acid specified is glycine. tmp52fbn6jp_chebi_relaxed.owl N-Acylglycine 0 C3H4NO3R 102.06880 102.01912 OC(=O)CNC([*])=O MetaCyc:CPD-426|KEGG:C02055 CHEBI:7238|CHEBI:21660|CHEBI:12484 chebi_ontology owl:Class CHEBI:90372 biolink:NamedThing succinic acid-d4 A deuterated compound that is succinic acid in which the four methylene hydrogens are replaced by deuterium. tmp52fbn6jp_chebi_relaxed.owl succinic acid-2,2,3,3-d4|2,2,3,3-tetradeuteriosuccinic acid|((2)H4)butanedioic acid 0 C4H2D4O4 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/i1D2,2D2 KDYFGRWQOYBRFD-LNLMKGTHSA-N 122.112 122.05172 C(C(C(C(=O)O)([2H])[2H])([2H])[2H])(O)=O Reaxys:1781784 CHEBI:132287 chebi_ontology owl:Class CHEBI:28383 biolink:NamedThing alpha,omega-dicarboxylic acid tmp52fbn6jp_chebi_relaxed.owl alpha,omega-Dicarboxylic acid|alpha(omega)-Dicarboxylic acid|alpha,omega-dicarboxylic acids KEGG:C04025 CHEBI:13780|CHEBI:22361|CHEBI:10197 chebi_ontology owl:Class CHEBI:126624 biolink:NamedThing cyclohexyl-[(2S,3R)-1-ethylsulfonyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone tmp52fbn6jp_chebi_relaxed.owl 0 C21H30N2O4S InChI=1S/C21H30N2O4S/c1-2-28(26,27)23-18(13-24)19(16-9-5-3-6-10-16)21(23)14-22(15-21)20(25)17-11-7-4-8-12-17/h3,5-6,9-10,17-19,24H,2,4,7-8,11-15H2,1H3/t18-,19-/m1/s1 GUKKEXQSLJZPKQ-RTBURBONSA-N 406.541 406.19263 CCS(=O)(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3CCCCC3)C4=CC=CC=C4)CO LINCS:LSM-38187 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. tmp52fbn6jp_chebi_relaxed.owl ring assemblies|ring assembly chebi_ontology owl:Class CHEBI:91265 biolink:NamedThing rotundifuran A labdane diterpenoid that is isolated from the fruits of Vitex rotundifolia. tmp52fbn6jp_chebi_relaxed.owl (1R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyldecahydronaphthalen-1-yl acetate 0 C22H34O4 InChI=1S/C22H34O4/c1-15-13-18(26-16(2)23)19-20(3,4)9-6-10-21(19,5)22(15,24)11-7-17-8-12-25-14-17/h8,12,14-15,18-19,24H,6-7,9-11,13H2,1-5H3/t15-,18-,19+,21+,22-/m1/s1 QKHCQFQIJKXMOE-UGFIEOPBSA-N 362.504 362.24571 C(CC=1C=COC1)[C@]2([C@@H](C[C@H]([C@]3(C(CCC[C@@]32C)(C)C)[H])OC(=O)C)C)O PMID:11536386|PMID:10865453|PMID:23662135|PMID:17262892|PMID:17883902|Reaxys:1435870|PMID:15621610|PMID:11140517|CAS:50656-65-0 chebi_ontology owl:Class CHEBI:36785 biolink:NamedThing carbobicyclic compound A bicyclic compound in which all the ring atoms are carbon. tmp52fbn6jp_chebi_relaxed.owl carbobicyclic compounds chebi_ontology owl:Class CHEBI:142258 biolink:NamedThing Ganoderic acid F tmp52fbn6jp_chebi_relaxed.owl 0 C32H42O9 InChI=1S/C32H42O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h15-16,19,21,27H,9-14H2,1-8H3,(H,39,40)/t15-,16?,19-,21+,27-,30+,31+,32+/m1/s1 BWCNWXLKMWWVBT-AIMUVTGPSA-N 570.672 570.28288 [C@@]12([C@@H](C(C3=C([C@@]1(C(C[C@@]2([C@@H](CC(CC(C(O)=O)C)=O)C)[H])=O)C)C(C[C@@]4([C@@]3(CCC(C4(C)C)=O)C)[H])=O)=O)OC(=O)C)C HMDB:HMDB0035988|Chemspider:10356961 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). tmp52fbn6jp_chebi_relaxed.owl triterpenoids|Triterpenoid|triterpenoides KEGG:C06085 CHEBI:27151|CHEBI:9748 chebi_ontology owl:Class CHEBI:69908 biolink:NamedThing Ieodomycin D tmp52fbn6jp_chebi_relaxed.owl (2E,4E,9R)-9-hydroxydeca-2,4-dienoic acid 0 C10H16O3 InChI=1S/C10H16O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h2,4,6,8-9,11H,3,5,7H2,1H3,(H,12,13)/b4-2+,8-6+/t9-/m1/s1 BUNUAXLBBKVLBE-WMCYJUNYSA-N 184.23220 184.10994 C[C@@H](O)CCC\C=C\C=C\C(O)=O PMID:21699149 chebi_ontology owl:Class CHEBI:24654 biolink:NamedThing hydroxy fatty acid Any fatty acid carrying one or more hydroxy substituents. tmp52fbn6jp_chebi_relaxed.owl hydroxy fatty acids PMID:18296335|PMID:8274032|LIPID_MAPS_class:LMFA0105|PMID:6419288 chebi_ontology owl:Class CHEBI:109141 biolink:NamedThing 2-[(2-phenyl-4-benzofuro[3,2-d]pyrimidinyl)thio]acetic acid tmp52fbn6jp_chebi_relaxed.owl 0 C18H12N2O3S InChI=1S/C18H12N2O3S/c21-14(22)10-24-18-16-15(12-8-4-5-9-13(12)23-16)19-17(20-18)11-6-2-1-3-7-11/h1-9H,10H2,(H,21,22) JJPOVMZLCXNDCU-UHFFFAOYSA-N 336.366 336.05686 C1=CC=C(C=C1)C2=NC3=C(C(=N2)SCC(=O)O)OC4=CC=CC=C43 LINCS:LSM-20539 chebi_ontology owl:Class CHEBI:64547 biolink:NamedThing imidazoindole Any organic heterotricyclic compound that consists of an imidazole ring ortho-fused to an indole. tmp52fbn6jp_chebi_relaxed.owl imidazoindoles chebi_ontology owl:Class CHEBI:131787 biolink:NamedThing dopamine receptor D2 antagonist An antagonist that binds to and deactivates the dopamine receptor D2, the main receptor for all antipsychotic drugs. tmp52fbn6jp_chebi_relaxed.owl D2R antagonist|D2 receptor antagonist PMID:23323533|Wikipedia:Dopamine_receptor_D2 chebi_ontology owl:Class CHEBI:48706 biolink:NamedThing antagonist Substance that attaches to and blocks cell receptors that normally bind naturally occurring substances. tmp52fbn6jp_chebi_relaxed.owl antagonista|antagonist|antagoniste|antagonists chebi_ontology owl:Class CHEBI:141021 biolink:NamedThing alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-beta-(1->2)]-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-ceramide(t18:0) tmp52fbn6jp_chebi_relaxed.owl alpha-D-GalNAc-(1->3)-SSEA-3b(t18:0)|type IV A(t18:0)|alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-beta-(1->2)]-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-N-acyl-(4R)-hydroxysphinganine|N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-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|globoside Globo-A (t18:0)|N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-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 C65H114N3O38R 1545.601 1544.70803 O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(*)=O)[C@@H]([C@H]1O)O)CO)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[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)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)O[C@@H]7O[C@H]([C@H]([C@H]([C@@H]7O)O)O)C)NC(=O)C)O)O)O chebi_ontology owl:Class CHEBI:140789 biolink:NamedThing alpha-D-GalNAc-(1->3)-(alpha-L-Fuc-(1->2))-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1)-Cer tmp52fbn6jp_chebi_relaxed.owl N-acetyl-beta-D-galactosaminyl-(1->3)-(alpha-L-fucosyl-(1->2))-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide|Globo-A ceramide|GalNAc-Globo-H|globoside Globo-A 0 C50H83N3O37R2 1318.194 1317.47054 O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](*)O)NC(*)=O)[C@@H]([C@H]1O)O)CO)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[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)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)O[C@@H]7O[C@H]([C@H]([C@H]([C@@H]7O)O)O)C)NC(=O)C)O)O)O chebi_ontology owl:Class CHEBI:133742 biolink:NamedThing 17-hydroxypregnenolone 3-sulfate(1-) A steroid sulfate oxoanion obtained by deprotonation of the sulfo group of 17-hydroxypregnenolone 3-sulfate. tmp52fbn6jp_chebi_relaxed.owl (3beta)-17-hydroxy-20-oxopregn-5-en-3-yl sulfate|17alpha-hydroxypregnenolone sulfate(1-)|17-hydroxy-20-oxopregn-5-en-3beta-yl sulfate|17-hydroxy-pregnenolone sulfate(1-)|17-hydroxypregnenolone sulfate(1-) -1 C21H31O6S InChI=1S/C21H32O6S/c1-13(22)21(23)11-8-18-16-5-4-14-12-15(27-28(24,25)26)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23H,5-12H2,1-3H3,(H,24,25,26)/p-1/t15-,16+,17-,18-,19-,20-,21-/m0/s1 OMOKWYAQVYBHMG-TVWVXWENSA-M 411.534 411.18468 C1[C@@]2([C@]3(CC[C@]4(C)[C@](CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS([O-])(=O)=O)[H])[H])(C(C)=O)O)[H])C chebi_ontology owl:Class CHEBI:59696 biolink:NamedThing steroid sulfate oxoanion A steroid sulfonic acid derivative in which an oxygen atom of the sulfate group(s) has been deprotonated. tmp52fbn6jp_chebi_relaxed.owl steroid sulphate anion|steroid sulfate anions chebi_ontology owl:Class CHEBI:104506 biolink:NamedThing N-[(5R,6R,9R)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C26H40N4O5 InChI=1S/C26H40N4O5/c1-17-13-30(24(31)15-28(3)4)18(2)16-35-22-12-20(27-25(32)19-8-7-9-19)10-11-21(22)26(33)29(5)14-23(17)34-6/h10-12,17-19,23H,7-9,13-16H2,1-6H3,(H,27,32)/t17-,18-,23+/m1/s1 OGUHNRNBJHRPNW-PNCHPQGNSA-N 488.621 488.29987 C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C LINCS:LSM-15870 chebi_ontology owl:Class CHEBI:133840 biolink:NamedThing yanuthone E A class I yanuthone that is 22-deacetylyanuthone A in which the primary alcohol has been esterified by condensation with one of the carboxy groups of 3-hydroxy-3-methylglutaric acid. tmp52fbn6jp_chebi_relaxed.owl 3-hydroxy-5-({(1R,2R,6R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl}methoxy)-3-methyl-5-oxopentanoic acid 0 C28H40O8 InChI=1S/C28H40O8/c1-18(2)8-6-9-19(3)10-7-11-20(4)12-13-28-22(29)14-21(25(33)26(28)36-28)17-35-24(32)16-27(5,34)15-23(30)31/h8,10,12,14,25-26,33-34H,6-7,9,11,13,15-17H2,1-5H3,(H,30,31)/b19-10+,20-12+/t25-,26-,27?,28+/m1/s1 FNYGZAACUPOPCK-UUISPAEBSA-N 504.613 504.27232 C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)COC(CC(CC(O)=O)(O)C)=O)=O)/CCC=C(C)C PMID:25293978|PMID:24684908|PMID:11031048|PMID:26468641|Reaxys:8741889 chebi_ontology owl:Class CHEBI:133075 biolink:NamedThing class I yanuthone Any of the yanuthones whose 5,6-epoxycyclohex-2-en-1-one core is substituted at position 3 by a methyl group or its oxidised (hydroxymethyl or acyloxymethyl) derivatives. It is thought that the core may be derived from 6-methylsalicylic acid, resulting in a C7 scaffold through a decarboxylation. tmp52fbn6jp_chebi_relaxed.owl class 1 yanuthone|class I yanuthones|class 1 yanuthones PMID:25293978 chebi_ontology owl:Class CHEBI:41126 biolink:NamedThing (6S,8aS)-2-(benzylsulfonyl)-N-{[1-(N'-hydroxycarbamimidoyl)piperidin-4-yl]methyl}-4-oxooctahydropyrrolo[1,2-a]pyrazine-6-carboxamide tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:24436 biolink:NamedThing guanidines Any organonitrogen compound containing a carbamimidamido (guanidino) group. Guanidines have the general structure (R(1)R(2)N)(R(3)R(4)N)C=N-R(5) and are related structurally to amidines and ureas. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:176638 biolink:NamedThing 4-fluoro-4'-hydroxybenzophenone A member of the class of benzophenones that is phenol substituted by a 4-fluorobenzoyl group at position 4. tmp52fbn6jp_chebi_relaxed.owl 1-(4-fluorophenyl)-1-(4-hydroxyphenyl)methanone|4-(4-fluorobenzoyl)phenol|4-(p-fluorobenzoyl)phenol|p-(4-fluorobenzoyl)phenol|(4-luorophenyl)-(4-hydroxyphenyl)methanone 0 C13H9FO2 InChI=1S/C13H9FO2/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,15H HLRVUOFDBXRZBI-UHFFFAOYSA-N 216.211 216.05866 OC1=CC=C(C=C1)C(=O)C1=CC=C(F)C=C1 Reaxys:2049955|CAS:25913-05-7|Chemspider:105152|PMID:21126002 chebi_ontology owl:Class CHEBI:83575 biolink:NamedThing monofluorobenzenes Any member of the class of fluorobenzenes containing a mono- or poly-substituted benzene ring carrying a single fluorine substitutent. tmp52fbn6jp_chebi_relaxed.owl monofluorobenzenes chebi_ontology owl:Class CHEBI:160746 biolink:NamedThing Met-Gly-Leu tmp52fbn6jp_chebi_relaxed.owl (2S)-2-[[2-[[(2S)-2-amino-4-methylsulanylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid 0 C13H25N3O4S InChI=1S/C13H25N3O4S/c1-8(2)6-10(13(19)20)16-11(17)7-15-12(18)9(14)4-5-21-3/h8-10H,4-7,14H2,1-3H3,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1 MYAPQOBHGWJZOM-UWVGGRQHSA-N 319.420 319.15658 S(CC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(O)=O)C Chemspider:8443434 chebi_ontology owl:Class CHEBI:25676 biolink:NamedThing oligopeptide A peptide containing a relatively small number of amino acids. tmp52fbn6jp_chebi_relaxed.owl oligopeptides|oligopeptido|Oligopeptid Wikipedia:Oligopeptide CHEBI:7755 chebi_ontology owl:Class CHEBI:65300 biolink:NamedThing phosphatidylcholine 30:3 A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 30 carbons in total with 3 double bonds. tmp52fbn6jp_chebi_relaxed.owl phosphatidylcholine(30:3)|PC 30:3|GPCho(30:3)|PC(30:3) 0 C38H70NO8P 699.940 699.48390 [H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O 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. tmp52fbn6jp_chebi_relaxed.owl 3-sn-phosphatidylcholines|1,2-diacyl-sn-glycero-3-phosphocholines|lecithin|1,2-diacyl-sn-glycero-3-phosphocholine betaine|Phosphatidylcholine|Diacyl PC|PC|3-sn-phosphatidylcholine|a 1,2-diacyl-sn-glycero-3-phosphocholine 0 C10H18NO8PR2 311.226 311.07700 [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)([O-])=O LIPID_MAPS_instance:LMGP01010000 CHEBI:64613|CHEBI:59796 chebi_ontology owl:Class CHEBI:33874 biolink:NamedThing mannaric acid derivative A hexaric acid derivative that is formally obtained from mannaric acid. tmp52fbn6jp_chebi_relaxed.owl mannaric acid derivatives|mannaric acids chebi_ontology owl:Class CHEBI:63438 biolink:NamedThing hexaric acid derivative An aldaric acid derivative that is formally obtained from a hexaric acid. tmp52fbn6jp_chebi_relaxed.owl hexaric acid derivatives chebi_ontology owl:Class CHEBI:84693 biolink:NamedThing alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFoO[CH2]5C(O)NH2CH2CH2NH2-3,4-dioxocyclobutylaminomethyl group An organyl group consisting of a hexasaccharide of N-formyl-alpha-D-perosamine residues linked (1->2) throughout, and linked at the reducing end glycosidically to a 2-[2-(hexanamido)ethylamino]-3,4-dioxocyclobutylaminomethyl group used as a tether for conjugation to proteins. tmp52fbn6jp_chebi_relaxed.owl {[2-({2-[(6-{[4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl]oxy}hexanoyl)amino]ethyl}amino)-3,4-dioxocyclobutyl]amino}methyl|alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFoO[CH2]5C(O)NH2CH2CH2NH2-3,4-dioxocyclobutylaminomethyl|2-({2-[(6-{[N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl]oxy}hexanoyl)amino]ethyl}amino)-3,4-dioxocyclobutylaminomethyl|{[2-({2-[(6-{[4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl]oxy}hexanoyl)amino]ethyl}amino)-3,4-dioxocyclobutyl]amino}methyl 0 C55H88N9O28 1323.33070 1322.57388 C[C@H]1O[C@H](OCCCCCC(=O)NCCNC2C(NC-*)C(=O)C2=O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1NC=O PMID:25263136 chebi_ontology owl:Class CHEBI:33249 biolink:NamedThing organyl group Any organic substituent group, regardless of functional type, having one free valence at a carbon atom. tmp52fbn6jp_chebi_relaxed.owl organyl groups|groupe organyle|grupos organilo|grupo organilo|organyl group chebi_ontology owl:Class CHEBI:77271 biolink:NamedThing 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate A 1-phosphatidyl-1D-myo-inositol 4-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. tmp52fbn6jp_chebi_relaxed.owl 1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate|1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate|(2R)-1-[(hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate 0 C47H84O16P2 InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)46(43(51)45(47)53)62-64(54,55)56/h11,13,17,19,22,24,28,30,39,42-47,50-53H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43+,44-,45-,46+,47+/m1/s1 ROKMWIUSHIHOGI-BWTMTLBLSA-N 967.121 966.52346 O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)OP(O)(=O)O)O)O)(=O)O)COC(=O)CCCCCCCCCCCCCCCCC PDBeChem:2Y5|PMID:31243363|PMID:26206936 chebi_ontology owl:Class CHEBI:17526 biolink:NamedThing 1-phosphatidyl-1D-myo-inositol 4-phosphate A phosphatidylinositol 4-phosphate having 1D-myo-configuration. tmp52fbn6jp_chebi_relaxed.owl PtdIns-4-P|PtdIns4P|1-Phosphatidyl-1D-myo-inositol 4-phosphate|1-phosphatidyl-1D-myo-inositol 4-monophosphate|1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-4'-phosphate)|1-O-(3-sn-phosphatidyl)-1D-myo-inositol 4-(dihydrogen phosphate)|Phosphatidylinositol 4-phosphate 0 C11H18O16P2R2 468.19850 468.00701 [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 KEGG:C01277 CHEBI:675|CHEBI:11289|CHEBI:19085 chebi_ontology owl:Class CHEBI:30511 biolink:NamedThing molybdenum(5+) tmp52fbn6jp_chebi_relaxed.owl molybdenum(V) cation|Mo(5+)|molybdenum(5+) ion|molybdenum(5+)|Molybdenum, ion (Mo5+) +5 Mo InChI=1S/Mo/q+5 UMOJXGMTIHBUTN-UHFFFAOYSA-N 95.94000 97.90266 [Mo+5] Gmelin:17731|CAS:22541-84-0 chebi_ontology owl:Class CHEBI:37239 biolink:NamedThing molybdenum cation tmp52fbn6jp_chebi_relaxed.owl molybdenum cations|molybdenum cation Mo 95.931 97.90541 chebi_ontology owl:Class CHEBI:98691 biolink:NamedThing (3S,6aS,8S,10aS)-N-(3-chlorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C26H32ClN3O5 InChI=1S/C26H32ClN3O5/c1-17(18-6-3-2-4-7-18)28-25(32)13-22-10-11-23-24(35-22)16-34-15-21(31)14-30(23)26(33)29-20-9-5-8-19(27)12-20/h2-9,12,17,21-24,31H,10-11,13-16H2,1H3,(H,28,32)(H,29,33)/t17-,21+,22+,23+,24-/m1/s1 QYSMODXJNCJWNA-ADWPFFDDSA-N 502.003 501.20305 C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3C(=O)NC4=CC(=CC=C4)Cl)O LINCS:LSM-10070 chebi_ontology owl:Class CHEBI:47857 biolink:NamedThing ureas tmp52fbn6jp_chebi_relaxed.owl urea derivatives CHEBI:36947|CHEBI:27220 chebi_ontology owl:Class CHEBI:134956 biolink:NamedThing picilorex tmp52fbn6jp_chebi_relaxed.owl picilorex hydrochloride|picilorex HCl|roxenan|picilorex succinate 0 C14H18ClN InChI=1S/C14H18ClN/c1-9-13(8-14(16-9)11-2-3-11)10-4-6-12(15)7-5-10/h4-7,9,11,13-14,16H,2-3,8H2,1H3 PZJBWSQQDMRZHY-UHFFFAOYSA-N 235.753 235.11278 C1(C2=CC=C(C=C2)Cl)C(NC(C1)C3CC3)C CAS:62510-56-9|Drug_Central:3817 chebi_ontology owl:Class CHEBI:38260 biolink:NamedThing pyrrolidines Any of a class of heterocyclic amines having a saturated five-membered ring. tmp52fbn6jp_chebi_relaxed.owl CHEBI:38191|CHEBI:26922 chebi_ontology owl:Class CHEBI:128624 biolink:NamedThing LSM-40178 tmp52fbn6jp_chebi_relaxed.owl 0 C28H39N3O5 InChI=1S/C28H39N3O5/c1-30-15-12-21-10-11-23(34-3)24(36-21)18-35-26-20(17-29)8-7-9-22(26)27(33)31(2)19-28(16-25(30)32)13-5-4-6-14-28/h7-9,21,23-24H,4-6,10-16,18-19H2,1-3H3/t21-,23-,24+/m0/s1 USUYHJGFHZZIFO-OEMFJLHTSA-N 497.627 497.28897 CN1CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(CC4(CCCCC4)CC1=O)C)C#N)OC LINCS:LSM-40178 chebi_ontology owl:Class CHEBI:32268 biolink:NamedThing trolnitrate phosphate tmp52fbn6jp_chebi_relaxed.owl Trolnitrate phosphate 0 C6H18N4O17P2|C6H12N4O9.2H3O4P InChI=1S/C6H12N4O9.2H3O4P/c11-8(12)17-4-1-7(2-5-18-9(13)14)3-6-19-10(15)16;2*1-5(2,3)4/h1-6H2;2*(H3,1,2,3,4) UOCLRXFKRLRMKV-UHFFFAOYSA-N 480.172 480.01422 C(CN(CCO[N+](=O)[O-])CCO[N+](=O)[O-])O[N+]([O-])=O.P(O)(O)(O)=O.P(O)(O)(O)=O CAS:588-42-1|KEGG:D01756 chebi_ontology owl:Class CHEBI:37509 biolink:NamedThing organoammonium phosphate tmp52fbn6jp_chebi_relaxed.owl organoammonium phosphates chebi_ontology owl:Class CHEBI:156340 biolink:NamedThing ddhUMP tmp52fbn6jp_chebi_relaxed.owl ddh-UMP 0 C9H11N2O8P InChI=1S/C9H11N2O8P/c12-6-3-5(4-18-20(15,16)17)19-8(6)11-2-1-7(13)10-9(11)14/h1-3,6,8,12H,4H2,(H,10,13,14)(H2,15,16,17)/t6-,8-/m1/s1 XWQHPOOTBKFPTQ-HTRCEHHLSA-N 306.167 306.02530 P(OCC=1O[C@@H](N2C=CC(NC2=O)=O)[C@H](O)C1)(O)(O)=O chebi_ontology owl:Class CHEBI:38337 biolink:NamedThing pyrimidone A pyrimidine carrying one or more oxo substituents. tmp52fbn6jp_chebi_relaxed.owl pyrimidones chebi_ontology owl:Class CHEBI:144246 biolink:NamedThing Vinetorin tmp52fbn6jp_chebi_relaxed.owl 0 C15H11ClO5 InChI=1S/C15H11ClO5/c1-6-3-9(18)13(16)15-11(6)14(19)12-8(17)4-7(20-2)5-10(12)21-15/h3-5,17-18H,1-2H3 CCCPQTCGPQONAG-UHFFFAOYSA-N 306.698 306.030 ClC1=C2OC3=C(C(O)=CC(=C3)OC)C(C2=C(C)C=C1O)=O chebi_ontology owl:Class CHEBI:51149 biolink:NamedThing xanthones Any member of the class of xanthenes based on a xanthone skeleton. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:58840 biolink:NamedThing N-hydroxydihomomethioninate Conjugate base of N-hydroxydihomomethionine. tmp52fbn6jp_chebi_relaxed.owl 2-(hydroxyamino)-6-(methylsulfanyl)hexanoate|N-hydroxy-6-(methylsulfanyl)norleucinate -1 C7H14NO3S InChI=1S/C7H15NO3S/c1-12-5-3-2-4-6(8-11)7(9)10/h6,8,11H,2-5H2,1H3,(H,9,10)/p-1 UCJWADAPVIQJLU-UHFFFAOYSA-M 192.25600 192.06999 CSCCCCC(NO)C([O-])=O chebi_ontology owl:Class CHEBI:59258 biolink:NamedThing N-hydroxy-alpha-amino-acid anion An N-hydroxylated alpha-amino-acid anion. tmp52fbn6jp_chebi_relaxed.owl N-hydroxy-alpha-amino-acid anions chebi_ontology owl:Class CHEBI:32205 biolink:NamedThing tetracenomycin F1 A tetracenomycin that is 1-methyl-11-oxo-6,11-dihydrotetracene-2-carboxylic acid bearing four hydroxy substituents at positions 3, 8, 10 and 12. tmp52fbn6jp_chebi_relaxed.owl 3,8,10,12-tetrahydroxy-1-methyl-11-oxo-6,11-dihydrotetracene-2-carboxylic acid|Tetracenomycin F1|Tcm F1 0 C20H14O7 InChI=1S/C20H14O7/c1-7-14-10(5-12(22)15(7)20(26)27)3-8-2-9-4-11(21)6-13(23)16(9)19(25)17(8)18(14)24/h3-6,21-24H,2H2,1H3,(H,26,27) BJSNGVYBQJIGRT-UHFFFAOYSA-N 366.32096 366.07395 Cc1c(C(O)=O)c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12 PMID:8229013|CAS:149791-45-7|MetaCyc:CPD-14353|KEGG:C12367|PMID:8218177|PMID:8329392|Reaxys:8806831|PMID:8244926 chebi_ontology owl:Class CHEBI:48132 biolink:NamedThing tetracenomycin A polyketide based on a tetracene ring structure. tmp52fbn6jp_chebi_relaxed.owl tetracenomycins chebi_ontology owl:Class CHEBI:121387 biolink:NamedThing N-(2-methylpropyl)-4-(phenylmethyl)-1-piperidinecarbothioamide tmp52fbn6jp_chebi_relaxed.owl 0 C17H26N2S InChI=1S/C17H26N2S/c1-14(2)13-18-17(20)19-10-8-16(9-11-19)12-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,18,20) TXTGJTDNZIVVAA-UHFFFAOYSA-N 290.468 290.18167 CC(C)CNC(=S)N1CCC(CC1)CC2=CC=CC=C2 LINCS:LSM-32830 chebi_ontology owl:Class CHEBI:26151 biolink:NamedThing piperidines tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:122465 biolink:NamedThing 2-[(2R,5S,6S)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(4-methoxyphenyl)methyl]acetamide tmp52fbn6jp_chebi_relaxed.owl 0 C24H29N3O7 InChI=1S/C24H29N3O7/c1-31-17-5-2-15(3-6-17)12-25-23(29)11-18-7-8-19(22(13-28)34-18)27-24(30)26-16-4-9-20-21(10-16)33-14-32-20/h2-6,9-10,18-19,22,28H,7-8,11-14H2,1H3,(H,25,29)(H2,26,27,30)/t18-,19+,22-/m1/s1 BXPDQGCNKCQIEP-XQBPLPMBSA-N 471.504 471.20055 COC1=CC=C(C=C1)CNC(=O)C[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4 LINCS:LSM-33908 chebi_ontology owl:Class CHEBI:146697 biolink:NamedThing N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(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-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]acetamide tmp52fbn6jp_chebi_relaxed.owl WURCS=2.0/2,5,4/[a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O]/1-2-1-2-1/a3-b1_b4-c1_c3-d1_d4-e1|Gal(b1-4)GlcNAc(b1-3)Gal(b1-4)GlcNAc(b1-3)b-Gal|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->3)-beta-D-galacto-hexopyranose 0 C34H58N2O26 InChI=1S/C34H58N2O26/c1-8(42)35-15-21(48)27(14(7-41)57-31(15)61-28-18(45)11(4-38)54-30(53)24(28)51)60-34-25(52)29(19(46)12(5-39)56-34)62-32-16(36-9(2)43)20(47)26(13(6-40)58-32)59-33-23(50)22(49)17(44)10(3-37)55-33/h10-34,37-41,44-53H,3-7H2,1-2H3,(H,35,42)(H,36,43)/t10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20-,21-,22+,23-,24-,25-,26-,27-,28+,29+,30-,31+,32+,33+,34+/m1/s1 CLLVOCMXIULFPB-SFPDIFALSA-N 910.826 910.32778 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]3[C@@H](O)[C@H](O[C@@H](O)[C@@H]3O)CO)O[C@@H]([C@@H]1O)CO)[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 GlyTouCan:G04165AB|GlyGen:G04165AB chebi_ontology owl:Class CHEBI:129653 biolink:NamedThing 3-cyclohexyl-1-[[(2S,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea tmp52fbn6jp_chebi_relaxed.owl 0 C25H40N4O4 InChI=1S/C25H40N4O4/c1-17-14-29(18(2)16-30)24(31)21-13-20(27(3)4)11-12-22(21)33-23(17)15-28(5)25(32)26-19-9-7-6-8-10-19/h11-13,17-19,23,30H,6-10,14-16H2,1-5H3,(H,26,32)/t17-,18-,23+/m0/s1 AMJJCKBOWHOXQT-IUKKYPGJSA-N 460.610 460.30496 C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO LINCS:LSM-41204 chebi_ontology owl:Class CHEBI:23665 biolink:NamedThing dialkylarylamine tmp52fbn6jp_chebi_relaxed.owl CHEBI:4487 chebi_ontology owl:Class CHEBI:179657 biolink:NamedThing (E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol tmp52fbn6jp_chebi_relaxed.owl [5-[(Z)-3,4-dihydro-2H-pyridin-5-ylidenemethyl]uran-2-yl]methanol 0 C11H13NO2 InChI=1S/C11H13NO2/c13-8-11-4-3-10(14-11)6-9-2-1-5-12-7-9/h3-4,6-7,13H,1-2,5,8H2/b9-6- HKIPZBSQJPFABU-TWGQIWQCSA-N 191.230 191.09463 O1C(\C=C/2\CCCN=C2)=CC=C1CO Chemspider:30777022|HMDB:HMDB0033560 chebi_ontology owl:Class CHEBI:26921 biolink:NamedThing tetrahydropyridine tmp52fbn6jp_chebi_relaxed.owl tetrahydropyridines chebi_ontology owl:Class CHEBI:120013 biolink:NamedThing N-tert-butyl-2-[(2-chloro-1-oxoethyl)-(2-furanylmethyl)amino]-2-(4-chlorophenyl)acetamide tmp52fbn6jp_chebi_relaxed.owl 0 C19H22Cl2N2O3 InChI=1S/C19H22Cl2N2O3/c1-19(2,3)22-18(25)17(13-6-8-14(21)9-7-13)23(16(24)11-20)12-15-5-4-10-26-15/h4-10,17H,11-12H2,1-3H3,(H,22,25) IAPJRCFFOMMGON-UHFFFAOYSA-N 397.296 396.10075 CC(C)(C)NC(=O)C(C1=CC=C(C=C1)Cl)N(CC2=CC=CO2)C(=O)CCl LINCS:LSM-31456 chebi_ontology owl:Class CHEBI:125526 biolink:NamedThing LSM-37036 tmp52fbn6jp_chebi_relaxed.owl 0 C19H23NSi InChI=1S/C19H23NSi/c1-19-16-8-6-5-7-13(16)11-18(20-19)15-10-9-14(12-17(15)19)21(2,3)4/h5-10,12,18,20H,11H2,1-4H3/t18-,19+/m0/s1 BLHSKYSSIQJRPI-RBUKOAKNSA-N 293.479 293.15998 C[C@]12C3=CC=CC=C3C[C@H](N1)C4=C2C=C(C=C4)[Si](C)(C)C LINCS:LSM-37036 chebi_ontology owl:Class CHEBI:38163 biolink:NamedThing organic heterotetracyclic compound tmp52fbn6jp_chebi_relaxed.owl organic heterotetracyclic compounds chebi_ontology owl:Class CHEBI:142507 biolink:NamedThing 13,14-dihydro-15-keto PGF2alpha isopropyl ester tmp52fbn6jp_chebi_relaxed.owl 0 C23H40O5 InChI=1S/C23H40O5/c1-4-5-8-11-18(24)14-15-20-19(21(25)16-22(20)26)12-9-6-7-10-13-23(27)28-17(2)3/h6,9,17,19-22,25-26H,4-5,7-8,10-16H2,1-3H3/b9-6-/t19-,20-,21+,22-/m1/s1 HMEIMGKBZAEAEM-KKWQAXMHSA-N 396.562 396.28757 [C@H]1([C@H]([C@H](C[C@H]1O)O)C/C=C\CCCC(OC(C)C)=O)CCC(CCCCC)=O Chemspider:8354404 chebi_ontology owl:Class CHEBI:35725 biolink:NamedThing isopropyl ester Any carboxylic ester resulting from the formal condensation of a carboxylic acid with the hydroxy group of propan-2-ol. tmp52fbn6jp_chebi_relaxed.owl propan-2-yl esters|propan-2-yl ester 0 C4H7O2R 87.097 87.04460 C(OC(C)C)(*)=O chebi_ontology owl:Class CHEBI:71042 biolink:NamedThing beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-D-GlcpNAc A branched hexasaccharide consisting of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-mannose and N-acetyl-D-glucosamine residues linked (1->4), (1->3) and (1->4), to the galactose residue of which is (1->6)-linked a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit. tmp52fbn6jp_chebi_relaxed.owl beta-D-galactosyl-(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)-N-acetyl-beta-D-glucosamine|beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-D-GlcNAc|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->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose|Galb1-4GlcNAcb1-6(Galb1-4GlcNAcb1-3)Galb1-4GlcNAc|WURCS=2.0/3,6,5/[a2122h-1x_1-5_2*NCC/3=O][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O]/1-2-3-2-3-2/a4-b1_b3-c1_b6-e1_c4-d1_e4-f1|Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAc 0 C42H71N3O31 InChI=1S/C42H71N3O31/c1-10(51)43-19-25(57)33(15(6-48)67-37(19)65)75-42-32(64)36(76-39-21(45-12(3)53)27(59)35(17(8-50)71-39)74-41-31(63)29(61)23(55)14(5-47)69-41)24(56)18(72-42)9-66-38-20(44-11(2)52)26(58)34(16(7-49)70-38)73-40-30(62)28(60)22(54)13(4-46)68-40/h13-42,46-50,54-65H,4-9H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)/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+/m1/s1 IQQCFGGKWQNBRR-GZISVQOKSA-N 1114.01460 1113.40715 CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[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)[C@H](O)[C@H](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]3NC(C)=O)[C@H]2O)[C@@H]1O GlyGen:G30558XQ|PMID:31537530|PMID:19443021|GlyTouCan:G30558XQ 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. tmp52fbn6jp_chebi_relaxed.owl amino hexasaccharides chebi_ontology owl:Class CHEBI:67936 biolink:NamedThing ophioglonin 7-O-beta-D-glucopyranoside A homoflavonoid glycoside that is ophioglonin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has been isolated from Ophioglossum pedunculosum. tmp52fbn6jp_chebi_relaxed.owl 3,4,8-trihydroxy-7-oxo-5,7-dihydroisochromeno[4,3-b]chromen-10-yl beta-D-glucopyranoside 0 C22H20O12 InChI=1S/C22H20O12/c23-5-13-16(27)18(29)19(30)22(34-13)32-7-3-11(25)14-12(4-7)33-20-8-1-2-10(24)15(26)9(8)6-31-21(20)17(14)28/h1-4,13,16,18-19,22-27,29-30H,5-6H2/t13-,16-,18+,19-,22-/m1/s1 ZBYBUYZJKQWRDO-FSFQXNNFSA-N 476.38700 476.09548 OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc2-c4ccc(O)c(O)c4COc2c3=O)[C@H](O)[C@@H](O)[C@@H]1O PMID:21401115|Reaxys:15769001 chebi_ontology owl:Class CHEBI:76405 biolink:NamedThing hydroxy homoflavonoid Any homoflavonoid substituted by one or more hydroxy groups at unspecified positions. tmp52fbn6jp_chebi_relaxed.owl hydroxy homoflavonoids chebi_ontology owl:Class CHEBI:76200 biolink:NamedThing clonixin A pyridinemonocarboxylic acid that is nicotinic acid substituted at position 2 by a (2-methyl-3-chlorophenyl)amino group. Used (as its lysine salt) for treatment of renal colic, muscular pain and moderately severe migraine attacks. tmp52fbn6jp_chebi_relaxed.owl 2-[(3-chloro-2-methylphenyl)amino]nicotinic acid|CBA 93626|clonixinum|Sch 10304|2-(3-Chloro-2-methylanilino)nicotinic acid|2-(2'-Methyl-3'-chloro)anilinonicotinic acid|2-(3-Chloro-o-toluidino)nicotinic acid|Clonixic acid|clonixine|clonixino|clonixin 0 C13H11ClN2O2 InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18) CLOMYZFHNHFSIQ-UHFFFAOYSA-N 262.69200 262.05091 Cc1c(Cl)cccc1Nc1ncccc1C(O)=O PMID:9171201|PMID:2379799|PMID:21030957|PMID:6782234|PMID:15766721|PMID:2852616|PMID:10985545|PMID:15858845|Drug_Central:705|PMID:7690001|PMID:7590098|PMID:1380935|Patent:US2008014272|PMID:977253|CAS:17737-65-4|PMID:2606329|Reaxys:483212|PMID:6119218|PMID:2744398|Patent:US2005163847|PMID:7724891|KEGG:D03555|PMID:1245606|PMID:1092517|PMID:6870163 chebi_ontology owl:Class CHEBI:36683 biolink:NamedThing organochlorine compound An organochlorine compound is a compound containing at least one carbon-chlorine bond. tmp52fbn6jp_chebi_relaxed.owl organochlorine compounds|organochloride compounds|organochloride compound|chloroorganic compounds|organochlorides|an organochlorine molecule|organochloride|chlororganische Verbindungen|organochlorine compound 0 ClR 35.453 34.96885 *Cl Wikipedia:Organochloride|MetaCyc:Chlorides chebi_ontology owl:Class CHEBI:68324 biolink:NamedThing bastadin 6 tmp52fbn6jp_chebi_relaxed.owl (12E,25E)-4,16,21,31,36,38-hexabromo-17,32-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.2(20,23).1(3,7).1(14,18)]octatriaconta-1(32),3(38),4,6,14(37),15,17,20,22,30,33,35-dodecaene-11,26-dione|bastadin-6 0 C34H26Br6N4O8 InChI=1S/C34H26Br6N4O8/c35-19-3-1-18-6-8-42-34(48)24(44-50)13-16-9-20(36)29(45)26(14-16)52-31-21(37)10-15(11-22(31)38)12-23(43-49)33(47)41-7-5-17-2-4-25(30(46)27(17)39)51-32(19)28(18)40/h1-4,9-11,14,45-46,49-50H,5-8,12-13H2,(H,41,47)(H,42,48)/b43-23+,44-24+ PKTKAHOYUVDXHU-ADHDEERNSA-N 1098.01600 1091.68509 O\N=C1/Cc2cc(Br)c(Oc3cc(C\C(C(=O)NCCc4ccc(Br)c(Oc5ccc(CCNC1=O)c(Br)c5O)c4Br)=N/O)cc(Br)c3O)c(Br)c2 Reaxys:4226682|PMID:21214221 chebi_ontology owl:Class CHEBI:37407 biolink:NamedThing cyclic ether Any ether in which the oxygen atom forms part of a ring. tmp52fbn6jp_chebi_relaxed.owl cyclic ether|cyclic ethers|epoxy compounds CHEBI:37406 chebi_ontology owl:Class CHEBI:179966 biolink:NamedThing 2,6-Dimethyl-5-heptenyl octanoate tmp52fbn6jp_chebi_relaxed.owl 2,6-dimethylheptyl octanoate 0 C17H34O2 InChI=1S/C17H34O2/c1-5-6-7-8-9-13-17(18)19-14-16(4)12-10-11-15(2)3/h15-16H,5-14H2,1-4H3 QLVHYLFZYNWOCF-UHFFFAOYSA-N 270.457 270.25588 O(CC(CCCC(C)C)C)C(=O)CCCCCCC LIPID_MAPS_instance:LMFA07010596 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. tmp52fbn6jp_chebi_relaxed.owl fatty acid esters|FAEE|a fatty acid ester 0 CO2R2 44.00950 43.98983 [*]OC([*])=O CHEBI:78205|CHEBI:27315|CHEBI:35747 chebi_ontology owl:Class CHEBI:63448 biolink:NamedThing PD173074 A member of the class of ureas that is 1-tert-butylurea in which one of the hydrogens attached to N(3) is substituted by a pyrido[2,3-d]pyrimidin-7-yl group, which is itself substituted at positions 2 and 6 by a 4-(diethylamino)butyl]amino group and a 3,5-dimethoxyphenyl group, respectively. It is a FGF/VEGF receptor tyrosine kinase inhibitor. tmp52fbn6jp_chebi_relaxed.owl PD-173074|PD 173074|1-tert-butyl-3-[2-{[4-(diethylamino)butyl]amino}-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea 0 C28H41N7O3 InChI=1S/C28H41N7O3/c1-8-35(9-2)13-11-10-12-29-26-30-18-20-16-23(19-14-21(37-6)17-22(15-19)38-7)25(31-24(20)32-26)33-27(36)34-28(3,4)5/h14-18H,8-13H2,1-7H3,(H3,29,30,31,32,33,34,36) DXCUKNQANPLTEJ-UHFFFAOYSA-N 523.67020 523.32709 CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1 PMID:14960493|PMID:14598292|PMID:14715624|PMID:19903855|PMID:16448042|CAS:219580-11-7|Reaxys:10130688|PMID:19340397|LINCS:LSM-1026|PMID:19955487|PMID:17356708 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. tmp52fbn6jp_chebi_relaxed.owl arylamines|aryl amines|arylamine|aryl amine|aromatic amines CHEBI:2863|CHEBI:22622|CHEBI:13827|CHEBI:22646|CHEBI:2834 chebi_ontology owl:Class CHEBI:60601 biolink:NamedThing delta-opioid agent Any agent that acts on a delta-opioid receptor. tmp52fbn6jp_chebi_relaxed.owl delta-opioid agents chebi_ontology owl:Class CHEBI:60598 biolink:NamedThing opioid agent Any agent that acts on an opioid receptor or affects the life cycle of an opioid transmitter. tmp52fbn6jp_chebi_relaxed.owl opioid agents chebi_ontology owl:Class CHEBI:128626 biolink:NamedThing N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-[1-oxo-2-(3-pyridinyl)ethyl]-3-phenyl-2-azetidinyl]methyl]-2-methoxy-N-methylacetamide tmp52fbn6jp_chebi_relaxed.owl 0 C22H27N3O4 InChI=1S/C22H27N3O4/c1-24(21(28)15-29-2)13-18-22(17-8-4-3-5-9-17)19(14-26)25(18)20(27)11-16-7-6-10-23-12-16/h3-10,12,18-19,22,26H,11,13-15H2,1-2H3/t18-,19+,22-/m0/s1 XFIZHOKMCRTVSA-JQVVWYNYSA-N 397.468 397.20016 CN(C[C@H]1[C@@H]([C@H](N1C(=O)CC2=CN=CC=C2)CO)C3=CC=CC=C3)C(=O)COC LINCS:LSM-40180 chebi_ontology owl:Class CHEBI:38777 biolink:NamedThing azetidines tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:78287 biolink:NamedThing 8-demethyl-8-(2,3,4-O-trimethyl-alpha-L-rhamnosyl)tetracenomycin C A member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogen at position 8 is replaced by a 2,3,4-tri-O-methyl-alpha-L-rhamnosyl residue. tmp52fbn6jp_chebi_relaxed.owl 8-demethyl-8-(2,3,4-tri-O-methyl-alpha-L-rhamnosyl)-tetracenomycin C|methyl (6aR,7S,10aR)-3-[(6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranosyl)oxy]-6a,7,10a,12-tetrahydroxy-8-methoxy-1-methyl-6,10,11-trioxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate|12-demethylelloramycin A 0 C31H34O15 InChI=1S/C31H34O15/c1-11-18-13(9-15(19(11)28(37)44-7)46-29-24(43-6)23(42-5)22(41-4)12(2)45-29)8-14-20(21(18)33)27(36)30(38)17(32)10-16(40-3)26(35)31(30,39)25(14)34/h8-10,12,22-24,26,29,33,35,38-39H,1-7H3/t12-,22-,23+,24+,26+,29-,30+,31+/m0/s1 GDMKCWSZMAFALT-WNSZSYCKSA-N 646.59270 646.18977 CO[C@H]1[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(O)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@H](OC)[C@@H]1OC MetaCyc:CPD-16638|PMID:11376004 chebi_ontology owl:Class CHEBI:27848 biolink:NamedThing alpha-L-rhamnoside tmp52fbn6jp_chebi_relaxed.owl alpha-L-Rhamnoside|alpha-L-rhamnosides|6-deoxy-alpha-L-mannopyranoside 0 C6H11O5R 163.14850 163.06065 C[C@@H]1O[C@@H](O[*])[C@H](O)[C@H](O)[C@H]1O KEGG:C02757 CHEBI:10294|CHEBI:22426 chebi_ontology owl:Class CHEBI:76998 biolink:NamedThing aryl hydrocarbon receptor antagonist An antagonist that binds to and activates aryl hydrocarbon receptors (AhRs). tmp52fbn6jp_chebi_relaxed.owl AhR antagonists|AhR antagonist|AhR receptor antagonist|aryl hydrocarbon receptor antagonists|AhR receptor antagonists chebi_ontology owl:Class CHEBI:101082 biolink:NamedThing N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C27H39N3O6 InChI=1S/C27H39N3O6/c31-17-24-26-22(15-20(35-24)16-25(32)28-8-11-30-9-2-1-3-10-30)21-14-19(4-5-23(21)36-26)29-27(33)18-6-12-34-13-7-18/h4-5,14,18,20,22,24,26,31H,1-3,6-13,15-17H2,(H,28,32)(H,29,33)/t20-,22+,24+,26-/m0/s1 XIMMKRXXDKAOMK-RXDHMRHRSA-N 501.616 501.28389 C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5 LINCS:LSM-12454 chebi_ontology owl:Class CHEBI:74927 biolink:NamedThing furopyran Any organic heterobicyclic compound containing ortho-fused furan and pyran rings. tmp52fbn6jp_chebi_relaxed.owl furopyrans chebi_ontology owl:Class CHEBI:33983 biolink:NamedThing deoxymannose tmp52fbn6jp_chebi_relaxed.owl deoxymannoses chebi_ontology owl:Class CHEBI:23628 biolink:NamedThing deoxyhexose Any C6 deoxy sugar having at least one hydroxy group replaced by hydrogen. tmp52fbn6jp_chebi_relaxed.owl deoxyhexoses|deoxyhexose chebi_ontology owl:Class CHEBI:66238 biolink:NamedThing TMC-52A An epoxide which is a carboxamide obtained by the formal condensation of one of the carboxy groups of oxirane-2,3-dicarboxylic acid with N-{3-[(4-aminobutyl)amino]propyl}-L-tyrosinamide. It is a natural product, isolated from Gliocladium sp. F-2665. TMC-52A acts as an inhibitor of cysteine proteinases, particularly cathepsin B (EC 3.4.22.1), cathepsin L (EC 3.4.22.15), and papain (EC 3.4.22.2); IC50 values are 320 nM, 13 nM, and 44 nM, respectively. The epoxide group has trans configuration but its exact stereochemistry is uncertain: it is either (2R,3R) or (2S,3S). tmp52fbn6jp_chebi_relaxed.owl (2R*,3R*)-3-{[(2S)-1-({3-[(4-aminobutyl)amino]propyl}amino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}oxirane-2-carboxylic acid 0 C20H30N4O6 InChI=1S/C20H30N4O6/c21-8-1-2-9-22-10-3-11-23-18(26)15(12-13-4-6-14(25)7-5-13)24-19(27)16-17(30-16)20(28)29/h4-7,15-17,22,25H,1-3,8-12,21H2,(H,23,26)(H,24,27)(H,28,29)/t15-,16?,17?/m0/s1 PRCZPOBZJVCPKL-GTPINHCMSA-N 422.47540 422.21653 NCCCCNCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1OC1C(O)=O PMID:9727388|Reaxys:8171444 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. tmp52fbn6jp_chebi_relaxed.owl arenols|Aryl alcohol|a phenol|phenols 0 C6HOR5 89.072 89.00274 C1(=C(C(=C(C(=C1*)*)*)*)*)O Wikipedia:Phenols|KEGG:C15584|MetaCyc:Phenols CHEBI:13664|CHEBI:25969|CHEBI:2857|CHEBI:13825 chebi_ontology owl:Class CHEBI:20302 biolink:NamedThing 4-acetamido-2-amino-6-nitrotoluene A member of the class of amino-nitrotoluenes that is 2-amino-6-nitrotoluene bearing an additional acetamido group at position 4. tmp52fbn6jp_chebi_relaxed.owl 4-acetylamino-2-amino-6-nitrotoluene|N-(3-amino-4-methyl-5-nitrophenyl)acetamide 0 C9H11N3O3 InChI=1S/C9H11N3O3/c1-5-8(10)3-7(11-6(2)13)4-9(5)12(14)15/h3-4H,10H2,1-2H3,(H,11,13) VVBFFAYCAFLAAG-UHFFFAOYSA-N 209.20190 209.08004 CC(=O)Nc1cc(N)c(C)c(c1)[N+]([O-])=O KEGG:C16420|Reaxys:3314627 chebi_ontology owl:Class CHEBI:62733 biolink:NamedThing aromatic amide An amide in which the amide linkage is bonded directly to an aromatic system. tmp52fbn6jp_chebi_relaxed.owl aromatic amides chebi_ontology owl:Class CHEBI:28679 biolink:NamedThing 5-hydroxy-2,4-dioxopentanoic acid An oxo monocarboxylic acid that is acetylpyruvic acid in which one of the hydrogens of the methyl group is replaced by a hydroxy group. tmp52fbn6jp_chebi_relaxed.owl 5-hydroxy-2,4-dioxopentanoic acid|5-hydroxy-2,4-dioxovaleric acid|hydroxyacetylpyruvic acid 0 C5H6O5 InChI=1S/C5H6O5/c6-2-3(7)1-4(8)5(9)10/h6H,1-2H2,(H,9,10) PHPQIPPBBQUFII-UHFFFAOYSA-N 146.09810 146.02152 OCC(=O)CC(=O)C(O)=O KEGG:C05406 CHEBI:230|CHEBI:86000|CHEBI:18580 chebi_ontology owl:Class CHEBI:35871 biolink:NamedThing oxo monocarboxylic acid Any monocarboxylic acid having at least one additional oxo functional group. tmp52fbn6jp_chebi_relaxed.owl oxo monocarboxylic acids chebi_ontology owl:Class CHEBI:110769 biolink:NamedThing (5S,6R,9R)-14-acetamido-N-(2-fluorophenyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C26H33FN4O5 InChI=1S/C26H33FN4O5/c1-16-13-31(26(34)29-22-9-7-6-8-21(22)27)17(2)15-36-23-12-19(28-18(3)32)10-11-20(23)25(33)30(4)14-24(16)35-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,32)(H,29,34)/t16-,17-,24-/m1/s1 FNYMCKICCBEBHQ-HOZJOUCCSA-N 500.563 500.24350 C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC3=CC=CC=C3F LINCS:LSM-22213 chebi_ontology owl:Class CHEBI:69252 biolink:NamedThing 2-(4-hydroxyphenyl)-5-(E)-propenylbenzofuran A member of the class of benzofurans that is 1-benzofuran substituted by a 4-hydroxyphenyl group at position 2 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. tmp52fbn6jp_chebi_relaxed.owl 4-{5-[(1E)-prop-1-en-1-yl]-1-benzofuran-2-yl}phenol 0 C17H14O2 InChI=1S/C17H14O2/c1-2-3-12-4-9-16-14(10-12)11-17(19-16)13-5-7-15(18)8-6-13/h2-11,18H,1H3/b3-2+ OAMUEWCGJSSPRS-NSCUHMNNSA-N 250.29190 250.09938 C\C=C\c1ccc2oc(cc2c1)-c1ccc(O)cc1 Reaxys:4187814|PMID:21800856 chebi_ontology owl:Class CHEBI:53699 biolink:NamedThing 4-arsonophenyldiazenyl group An organoheteryl group consisting of arsonophenyl attached to diazene at the 4-position and having the beta-nitrogen as the point of attachment. tmp52fbn6jp_chebi_relaxed.owl 4-arsonophenyldiazenyl 0 C6H6AsN2O3 244.07960 228.95944 C=1(C=CC(=CC1)[As](O)(=O)O)/N=N/* PMID:53840 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. tmp52fbn6jp_chebi_relaxed.owl organoelement group|grupo organoheterilo|grupos organoheterilo|groupe organoheteryle|organoheteryl groups|organoheteryl group chebi_ontology owl:Class CHEBI:117392 biolink:NamedThing 2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide tmp52fbn6jp_chebi_relaxed.owl 0 C25H30FN3O5 InChI=1S/C25H30FN3O5/c1-29(2)13-24(32)28-17-6-7-21-19(9-17)20-10-18(33-22(14-30)25(20)34-21)11-23(31)27-12-15-4-3-5-16(26)8-15/h3-9,18,20,22,25,30H,10-14H2,1-2H3,(H,27,31)(H,28,32)/t18-,20-,22+,25+/m1/s1 AANFNNZNKVIOFO-NARIEAHCSA-N 471.522 471.21695 CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC(=CC=C4)F LINCS:LSM-28841 chebi_ontology owl:Class CHEBI:69087 biolink:NamedThing glycycoumarin A member of the class of coumarins that is coumarin substituted by a hydroxy group at position 7, a methoxy group at position 5, a prenyl group at position 6 and a 2,4-dihydroxyphenyl group at position 3. Isolated from Glycyrrhiza uralensis, it exhibits antispasmodic activity. tmp52fbn6jp_chebi_relaxed.owl 3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one|3-(2,4-dihydroxy-phenyl)-7-hydroxy-5-methoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-2-one 0 C21H20O6 InChI=1S/C21H20O6/c1-11(2)4-6-14-18(24)10-19-16(20(14)26-3)9-15(21(25)27-19)13-7-5-12(22)8-17(13)23/h4-5,7-10,22-24H,6H2,1-3H3 NZYSZZDSYIBYLC-UHFFFAOYSA-N 368.37990 368.12599 COc1c(CC=C(C)C)c(O)cc2oc(=O)c(cc12)-c1ccc(O)cc1O PMID:20724155|CAS:94805-82-0|Reaxys:5632912|HMDB:HMDB0038225|PMID:23164761|LIPID_MAPS_instance:LMPK12160018|PMID:16387459|PMID:23790887|Patent:JP2001253823|PMID:12808302|PMID:22074222 chebi_ontology owl:Class CHEBI:33572 biolink:NamedThing resorcinols Any benzenediol in which the two hydroxy groups are meta to one another. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:133243 biolink:NamedThing O-[S-(long-chain fatty acyl)pantetheine-4'-phosphoryl]serine(1-) residue An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is derived from a long-chain fatty acid. tmp52fbn6jp_chebi_relaxed.owl O-(S-[long-chain fatty acyl]pantetheine-4'-phosphoryl)serine 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: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. tmp52fbn6jp_chebi_relaxed.owl O-(S-acylpantetheine-4'-phosphoryl)-L-serine(1-) residue|O-(S-acylpantetheine-4'-phosphoryl)serine residue|fatty acyl-4'-phosphopantetheine-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:92252 biolink:NamedThing (1,2-dimethyl-3-indolyl)-diphenyl-sulfanylidenephosphorane tmp52fbn6jp_chebi_relaxed.owl 0 C22H20NPS InChI=1S/C22H20NPS/c1-17-22(20-15-9-10-16-21(20)23(17)2)24(25,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-16H,1-2H3 WDONIORMRMFDPK-UHFFFAOYSA-N 361.442 361.10541 CC1=C(C2=CC=CC=C2N1C)P(=S)(C3=CC=CC=C3)C4=CC=CC=C4 LINCS:LSM-2304 chebi_ontology owl:Class CHEBI:24828 biolink:NamedThing indoles Any compound containing an indole skeleton. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:8115 biolink:NamedThing Phomenone tmp52fbn6jp_chebi_relaxed.owl Phomenone 0 C15H20O4 InChI=1S/C15H20O4/c1-8(7-16)15-12(18)6-10-4-5-11(17)9(2)14(10,3)13(15)19-15/h6,9,11,13,16-17H,1,4-5,7H2,2-3H3/t9-,11+,13+,14+,15-/m0/s1 WKZMDQXEUJZALS-OANMRLRGSA-N 264.317 264.13616 C[C@H]1[C@H](O)CCC2=CC(=O)[C@@]3(O[C@@H]3[C@]12C)C(=C)CO KEGG:C09708|CAS:55785-58-5|KNApSAcK:C00003171 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). tmp52fbn6jp_chebi_relaxed.owl sesquiterpenoids|sesquiterpenoides LIPID_MAPS_class:LMPR0103 chebi_ontology owl:Class CHEBI:143555 biolink:NamedThing 3-hydroxy-3-methylhexanoate A hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxy-3-methylhexanoic acid, arising from deprotonation of the carboxy group. tmp52fbn6jp_chebi_relaxed.owl 3-hydroxy-3-methylhexanoic acid(1-)|3-hydroxy-3-methylhexanoate -1 C7H13O3 InChI=1S/C7H14O3/c1-3-4-7(2,10)5-6(8)9/h10H,3-5H2,1-2H3,(H,8,9)/p-1 RGRNSTGIHROKJB-UHFFFAOYSA-M 145.179 145.08702 CCCC(CC([O-])=O)(O)C MetaCyc:CPD-21072|PMID:17193210|PMID:12468539 chebi_ontology owl:Class CHEBI:83972 biolink:NamedThing 3-methyl fatty acid anion A methyl-branched fatty acid anion obtained by deprotonation of the carboxy group of any 3-methyl fatty acid; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl 3-methyl-branched fatty acid(1-)|3-methyl-branched fatty acid anion|3-methyl fatty acid -1 C4H6O2R 86.089 86.03678 CC([*])CC([O-])=O chebi_ontology owl:Class CHEBI:34248 biolink:NamedThing 2,6-dichloro-4'-biphenylol A member of the class of hydroxybiphenyls that is biphenyl-4-ol with chlorine atoms substituted at positions 2 and 6. tmp52fbn6jp_chebi_relaxed.owl 2',6'-dichlorobiphenyl-4-ol|2',6'-Dichloro-(1,1'-biphenyl)-4-ol|2,6-Dichloro-4'-biphenylol 0 C12H8Cl2O InChI=1S/C12H8Cl2O/c13-10-2-1-3-11(14)12(10)8-4-6-9(15)7-5-8/h1-7,15H WJZSSXLAIVPJLA-UHFFFAOYSA-N 239.09700 237.99522 Oc1ccc(cc1)-c1c(Cl)cccc1Cl CAS:79881-33-7|Reaxys:8685526|KEGG:C14192 chebi_ontology owl:Class CHEBI:23697 biolink:NamedThing dichlorobenzene Any member of the class of chlorobenzenes carrying two chloro groups at unspecified positions. tmp52fbn6jp_chebi_relaxed.owl Dichlorbenzol|dichlorobenzenes|dichlorobenzene 0 C6H4Cl2 147.002 145.96901 chebi_ontology owl:Class CHEBI:28992 biolink:NamedThing 2-hydroxychromene-2-carboxylic acid A chromenemonocarboxylic acid that consists of chromene bearing carboxy and hydroxy substituents at the 2-position. tmp52fbn6jp_chebi_relaxed.owl 2-Hydroxy-2H-chromene-2-carboxylate|2-hydroxy-2H-chromene-2-carboxylic acid 0 C10H8O4 InChI=1S/C10H8O4/c11-9(12)10(13)6-5-7-3-1-2-4-8(7)14-10/h1-6,13H,(H,11,12) LGYIZQLNYONEFJ-UHFFFAOYSA-N 192.16810 192.04226 OC(=O)C1(O)Oc2ccccc2C=C1 UM-BBD_compID:c0335|KEGG:C06204 CHEBI:59351|CHEBI:19632|CHEBI:1150 chebi_ontology owl:Class CHEBI:39436 biolink:NamedThing chromenol Any chromene carrying one or more hydroxy substituents. tmp52fbn6jp_chebi_relaxed.owl CHEBI:38675|CHEBI:23233 chebi_ontology owl:Class CHEBI:183463 biolink:NamedThing 4-(benzoylamino)-3-hydroxybutanoic acid tmp52fbn6jp_chebi_relaxed.owl 4-benzamido-3-hydroxybutanoic acid 0 C11H13NO4 InChI=1S/C11H13NO4/c13-9(6-10(14)15)7-12-11(16)8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,12,16)(H,14,15) SHNANTBQDCWKCB-UHFFFAOYSA-N 223.228 223.08446 OC(CNC(=O)C1=CC=CC=C1)CC(O)=O Chemspider:2072864 chebi_ontology owl:Class CHEBI:35352 biolink:NamedThing organonitrogen compound Any heteroorganic entity containing at least one carbon-nitrogen bond. tmp52fbn6jp_chebi_relaxed.owl organonitrogens|organonitrogen compounds chebi_ontology owl:Class CHEBI:79202 biolink:NamedThing ascaroside Any glycoside derived from alpha-ascarylopyranose or its derivatives. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:35315 biolink:NamedThing deoxy hexoside tmp52fbn6jp_chebi_relaxed.owl deoxy hexoside|deoxy hexosides chebi_ontology owl:Class CHEBI:181384 biolink:NamedThing (3S)-3-Azaniumyl-3-(4-hydroxyphenyl)propanoate tmp52fbn6jp_chebi_relaxed.owl (3S)-3-azaniumyl-3-(4-hydroxyphenyl)propanoate 0 C9H11NO3 InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 JYPHNHPXFNEZBR-QMMMGPOBSA-N 181.191 181.07389 OC1=CC=C([C@@H]([NH3+])CC([O-])=O)C=C1 Chemspider:5308284 chebi_ontology owl:Class CHEBI:142773 biolink:NamedThing estetrol A 3-hydroxy steroid that is 17beta-estradiol which has been substituted at the 15alpha and 16alpha positions by two additional hydroxy groups. It is a natural estrogen produced exclusively during pregnancy by the fetal liver. tmp52fbn6jp_chebi_relaxed.owl 15alpha-hydroxyestriol|(8R,9S,13S,14S,15R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol|Donesta|estra-1(10),2,4-triene-3,15alpha,16alpha,17beta-tetrol|estetrolum|estetrol|3,15alpha,16alpha,17beta-tetrahydroxyestra-1,3,5(10)-triene|(15alpha,16alpha,17beta)-estra-1(10),2,4-triene-3,15,16,17-tetrol|oestetrol|estra-1,3,5(10)-triene-3,15alpha,16alpha,17beta-tetrol 0 C18H24O4 InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1 AJIPIJNNOJSSQC-NYLIRDPKSA-N 304.381 304.16746 C12=CC=C(C=C1CC[C@@]3([C@@]2(CC[C@]4([C@]3([C@H]([C@H]([C@@H]4O)O)O)[H])C)[H])[H])O PMID:29928930|PMID:23992378|Wikipedia:Estetrol|PMID:18464016|PMID:28641030|PMID:26212489|PMID:4003113|PMID:25961355|PMID:25079370|PDBeChem:4OH|PMID:28267365|PMID:28364860|PMID:28371720|PMID:1222727|PMID:28827141|PMID:29931320|Patent:EP2383279|PMID:545977|PMID:18464023|CAS:15183-37-6|PMID:18462934|DrugBank:DB12235|PMID:30308312|PMID:27799463|PMID:19167495 chebi_ontology owl:Class CHEBI:83147 biolink:NamedThing 15alpha-hydroxy steroid A 15-hydroxy steroid in which the hydroxy group at position 15 has an alpha-configuration. tmp52fbn6jp_chebi_relaxed.owl 15alpha-hydroxy steroids chebi_ontology owl:Class CHEBI:110973 biolink:NamedThing 1-[[(3S,9R,10S)-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-methyl-3-[4-(trifluoromethyl)phenyl]urea tmp52fbn6jp_chebi_relaxed.owl 0 C32H45F3N4O5 InChI=1S/C32H45F3N4O5/c1-21-18-39(22(2)20-40)30(41)27-17-26(37(4)5)14-15-28(27)44-23(3)9-7-8-16-43-29(21)19-38(6)31(42)36-25-12-10-24(11-13-25)32(33,34)35/h10-15,17,21-23,29,40H,7-9,16,18-20H2,1-6H3,(H,36,42)/t21-,22+,23-,29-/m0/s1 QSYAMXVABCSWEP-OJNHJINQSA-N 622.720 622.33421 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=CC=C(C=C3)C(F)(F)F LINCS:LSM-22417 chebi_ontology owl:Class CHEBI:115950 biolink:NamedThing N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide tmp52fbn6jp_chebi_relaxed.owl 0 C24H39N3O4 InChI=1S/C24H39N3O4/c1-7-9-23(28)25-19-10-11-21-20(13-19)24(29)26(5)15-22(30-6)17(3)14-27(12-8-2)18(4)16-31-21/h10-11,13,17-18,22H,7-9,12,14-16H2,1-6H3,(H,25,28)/t17-,18+,22-/m0/s1 COGTYPOCQQQYGQ-SVMVAKDDSA-N 433.585 433.29406 CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CCC)C LINCS:LSM-27407 chebi_ontology owl:Class CHEBI:123040 biolink:NamedThing N-[(1R,3S,4aS,9aR)-3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C27H31ClN2O6 InChI=1S/C27H31ClN2O6/c28-18-3-1-16(2-4-18)14-29-25(32)13-20-12-22-21-11-19(30-27(33)17-7-9-34-10-8-17)5-6-23(21)36-26(22)24(15-31)35-20/h1-6,11,17,20,22,24,26,31H,7-10,12-15H2,(H,29,32)(H,30,33)/t20-,22-,24+,26+/m0/s1 OKSBXXIUCLCGOM-LFSKCEFNSA-N 514.999 514.18706 C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl LINCS:LSM-34483 chebi_ontology owl:Class CHEBI:176822 biolink:NamedThing (3,5-dimethylphenyl)-[4-(3-ethyl-1,2,4-triazol-4-yl)piperidin-1-yl]methanone tmp52fbn6jp_chebi_relaxed.owl (3,5-dimethylphenyl)-[4-(3-ethyl-1,2,4-triazol-4-yl)piperidin-1-yl]methanone 0 C18H24N4O InChI=1S/C18H24N4O/c1-4-17-20-19-12-22(17)16-5-7-21(8-6-16)18(23)15-10-13(2)9-14(3)11-15/h9-12,16H,4-8H2,1-3H3 MZPBUXZORJWTFP-UHFFFAOYSA-N 312.417 312.19501 O=C(N1CCC(N2C(=NN=C2)CC)CC1)C3=CC(=CC(=C3)C)C Chemspider:44223944 chebi_ontology owl:Class CHEBI:101624 biolink:NamedThing 2-[(1S,3R,4aS,9aR)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide tmp52fbn6jp_chebi_relaxed.owl 0 C22H23F3N2O6S InChI=1S/C22H23F3N2O6S/c23-22(24,25)12-26-20(29)10-14-9-17-16-8-13(27-34(30,31)15-4-2-1-3-5-15)6-7-18(16)33-21(17)19(11-28)32-14/h1-8,14,17,19,21,27-28H,9-12H2,(H,26,29)/t14-,17+,19+,21-/m1/s1 AWBUKOBMSNOSJG-CUYZEOOHSA-N 500.490 500.12289 C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=CC=C4)CO)CC(=O)NCC(F)(F)F LINCS:LSM-12987 chebi_ontology owl:Class CHEBI:68988 biolink:NamedThing oleuropein (dialdehyde form) tmp52fbn6jp_chebi_relaxed.owl 2-(3,4-Dihydroxyphenyl)ethyl (4E)-4-formyl-3-(2-oxoethyl)-4-hexenoate 0 C17H20O6 InChI=1S/C17H20O6/c1-2-13(11-19)14(5-7-18)10-17(22)23-8-6-12-3-4-15(20)16(21)9-12/h2-4,7,9,11,14,20-21H,5-6,8,10H2,1H3/b13-2- XLPXUPOZUYGVPD-SILLCRNTSA-N 320.33710 320.12599 C\C=C(\C=O)C(CC=O)CC(=O)OCCc1ccc(O)c(O)c1 PMID:22014168 chebi_ontology owl:Class CHEBI:38124 biolink:NamedThing dialdehyde Any aldehyde with two aldehyde groups. tmp52fbn6jp_chebi_relaxed.owl bialdehyde|bialdehydes|dialdehydes chebi_ontology owl:Class CHEBI:93915 biolink:NamedThing 4-[oxo(2-oxolanyl)methyl]-N-thiophen-2-yl-1-piperazinecarboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C14H19N3O3S InChI=1S/C14H19N3O3S/c18-13(11-3-1-9-20-11)16-5-7-17(8-6-16)14(19)15-12-4-2-10-21-12/h2,4,10-11H,1,3,5-9H2,(H,15,19) WGHQUXKPQOLJDT-UHFFFAOYSA-N 309.386 309.11471 C1CC(OC1)C(=O)N2CCN(CC2)C(=O)NC3=CC=CS3 LINCS:LSM-4493 chebi_ontology owl:Class CHEBI:46853 biolink:NamedThing piperazinecarboxamide tmp52fbn6jp_chebi_relaxed.owl piperazinecarboxamides chebi_ontology owl:Class CHEBI:89211 biolink:NamedThing DG(18:2(9Z,12Z)/16:0/0:0) tmp52fbn6jp_chebi_relaxed.owl Diglyceride|1-Linoleoyl-2-palmitoyl-sn-glycerol|DAG(18:2/16:0)|DAG(18:2w6/16:0)|DG(18:2n6/16:0)|Diacylglycerol(18:2/16:0)|Diacylglycerol(18:2w6/16:0)|(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate|DAG(18:2n6/16:0)|Diacylglycerol(18:2n6/16:0)|DG(34:2)|DAG(34:2)|DG(18:2/16:0)|DG(18:2w6/16:0)|Diacylglycerol|Diacylglycerol(34:2) 0 C37H68O5 InChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38H,3-10,12,14-16,19-34H2,1-2H3/b13-11-,18-17-/t35-/m0/s1 AOSFXHKYBDUOSU-YAIZGCQRSA-N 592.934 592.50668 C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O PMID:20671299|HMDB:HMDB0007243 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. tmp52fbn6jp_chebi_relaxed.owl diacylglycerols|Diglyceride|a diacylglycerol|diglycerides|di-O-acylglycerols|Diacylglycerol 0 C5H6O5R2 89.07000 89.02387 [*]OCC(CO[*])O[*] LIPID_MAPS_class:LMGL0201|KEGG:C00165 CHEBI:14135|CHEBI:4481|CHEBI:23653 chebi_ontology owl:Class CHEBI:132878 biolink:NamedThing benfluralin A tertiany amino compound that is 2,6-dinitro-4-(trifluoromethyl)aniline in which the hydrogens attached to the aniline nitrogen have been replaced by one ethyl and one butyl group. It is used as a pre-emergence herbicide used for the control of grass and other weeds in a range of food and non-food crops. tmp52fbn6jp_chebi_relaxed.owl benefin|alpha,alpha,alpha-trifluoro-2,6-dinitro-N,N-ethylbutyl-p-toluidine|benfluraline|N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)benzenamine|N-butyl-N-ethyl-alpha,alpha,alpha-trifluoro-2,6-dinitro-p-toluidine|N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline|bethrodine|EL-110 0 C13H16F3N3O4 InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3 SMDHCQAYESWHAE-UHFFFAOYSA-N 335.280 335.10929 C=1(C(=C(C=C(C1)C(F)(F)F)[N+](=O)[O-])N(CCCC)CC)[N+]([O-])=O Beilstein:2821329|Wikipedia:Benfluralin|PPDB:62|Patent:US2011152098|PMID:25216471|Patent:WO2011075562|Reaxys:2821329|CAS:1861-40-1|Pesticides:benfluralin|Patent:US3257190 chebi_ontology owl:Class CHEBI:35716 biolink:NamedThing C-nitro compound A nitro compound having the nitro group (-NO2) attached to a carbon atom. tmp52fbn6jp_chebi_relaxed.owl C-nitro compounds chebi_ontology owl:Class CHEBI:95856 biolink:NamedThing LSM-7235 tmp52fbn6jp_chebi_relaxed.owl 0 C30H34N4O4 InChI=1S/C30H34N4O4/c1-21-18-34(22(2)20-35)30(37)26-14-25(12-11-23-8-5-4-6-9-23)17-32-29(26)38-27(21)19-33(3)28(36)15-24-10-7-13-31-16-24/h4-14,16-17,21-22,27,35H,15,18-20H2,1-3H3/t21-,22-,27-/m1/s1 FQANFRRZYSNNGV-VHFRWLAGSA-N 514.616 514.25801 C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)CC3=CN=CC=C3)C=CC4=CC=CC=C4)[C@H](C)CO LINCS:LSM-7235 chebi_ontology owl:Class CHEBI:26799 biolink:NamedThing styrenes tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:184125 biolink:NamedThing PS(16:0/0:0) tmp52fbn6jp_chebi_relaxed.owl (2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid 0 C22H44NO9P InChI=1S/C22H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)30-16-19(24)17-31-33(28,29)32-18-20(23)22(26)27/h19-20,24H,2-18,23H2,1H3,(H,26,27)(H,28,29)/t19-,20+/m1/s1 XIVOBOJQPNEUSC-UXHICEINSA-N 497.566 497.27537 P(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O LIPID_MAPS_instance:LMGP03050002|Chemspider:7826050 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. tmp52fbn6jp_chebi_relaxed.owl 1-acyl-sn-glycero-3-phosphoserines|L-alpha-lysophosphatidylserine|{[(2R)-2-hydroxy-3-(alkanoyloxy)propoxy]hydroxyphosphoryl}-L-serine|LPS|lysophosphatidylserine 0 C7H13NO9PR 286.15320 286.03279 N[C@@H](COP(O)(=O)OC[C@H](O)COC([*])=O)C(O)=O PMID:16341241 CHEBI:52566|CHEBI:52559 chebi_ontology owl:Class CHEBI:68643 biolink:NamedThing estramustine phosphate A steroid phosphate which is the 17-O-phospho derivative of estramustine. tmp52fbn6jp_chebi_relaxed.owl Estracyt|(17beta)-17-(phosphonooxy)estra-1(10),2,4-trien-3-yl bis(2-chloroethyl)carbamate 0 C23H32Cl2NO6P InChI=1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/t18-,19-,20+,21+,23+/m1/s1 ADFOJJHRTBFFOF-RBRWEJTLSA-N 520.38300 519.13443 [H][C@]12CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCc1cc(OC(=O)N(CCCl)CCCl)ccc21)OP(O)(O)=O Drug_Central:1066|Reaxys:10313873|PMID:22214417|CAS:4891-15-0|PMID:22323054|PMID:21706123 chebi_ontology owl:Class CHEBI:115821 biolink:NamedThing N-[(5R,6S,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]propanamide tmp52fbn6jp_chebi_relaxed.owl 0 C26H34N4O5 InChI=1S/C26H34N4O5/c1-6-24(31)28-19-10-11-20-22(13-19)35-16-18(3)30(26(33)21-9-7-8-12-27-21)14-17(2)23(34-5)15-29(4)25(20)32/h7-13,17-18,23H,6,14-16H2,1-5H3,(H,28,31)/t17-,18-,23-/m0/s1 HPGQIGUDQFUDBC-BSRJHKFKSA-N 482.573 482.25292 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=N3)C)OC)C LINCS:LSM-27278 chebi_ontology owl:Class CHEBI:101611 biolink:NamedThing (2R,3S,4S)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile tmp52fbn6jp_chebi_relaxed.owl 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-/m0/s1 ANDSQWRABKLSGR-OTWHNJEPSA-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-12974 chebi_ontology owl:Class CHEBI:102130 biolink:NamedThing sulfamerazine A sulfonamide consisting of pyrimidine with a methyl substituent at the 4-position and a 4-aminobenzenesulfonamido group at the 2-position. tmp52fbn6jp_chebi_relaxed.owl (p-Aminobenzolsulfonyl)-2-amino-4-methylpyrimidin|2-Sulfa-4-methylpyrimidine|Sulphamerazine|4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide|N-(4-Methyl-2-pyrimidyl)sulfanilamide|2-(Sulfanilamido)-4-methylpyrimidine|2-(p-Aminobenzolsulfonamido)-4-methylpyrimidine|sulfamerazina|2-(4-Aminobenzenesulfonamido)-4-methylpyrimidine|sulfamerazine|N(1)-(4-Methyl-2-pyrimidinyl)sulfanilamide|sulfamerazinum|Sulfamethyldiazine|4-Amino-N-(4-methyl-2-pyrimidinyl)-benzenesulfonamide 0 C11H12N4O2S InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) QPPBRPIAZZHUNT-UHFFFAOYSA-N 264.30400 264.06810 Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1 Gmelin:219949|PMID:6864729|PMID:23627444|PMID:24508883|DrugBank:DB01581|PMID:2434548|PMID:11431418|Patent:US2407966|Wikipedia:Sulfamerazine|Drug_Central:2510|PMID:13037579|CAS:127-79-7|Beilstein:249133|LINCS:LSM-5979|KEGG:D02435 chebi_ontology owl:Class CHEBI:11009 biolink:NamedThing (R)-3-phenyllactate A (2R)-2-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of (R)-3-phenyllactic acid. tmp52fbn6jp_chebi_relaxed.owl (2R)-2-hydroxy-3-phenylpropanoate|(R)-3-phenyllactate -1 C9H9O3 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/t8-/m1/s1 VOXXWSYKYCBWHO-MRVPVSSYSA-M 165.16596 165.05572 O[C@H](Cc1ccccc1)C([O-])=O chebi_ontology owl:Class CHEBI:8100 biolink:NamedThing 3-phenyllactate A 2-hydroxy carboxylate that results from the removal of a proton from the carboxylic acid group of 3-phenyllactic acid. tmp52fbn6jp_chebi_relaxed.owl phenyllactate|2-hydroxy-3-phenylpropanoate|3-phenyllactate -1 C9H9O3 InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1 VOXXWSYKYCBWHO-UHFFFAOYSA-M 165.16596 165.05572 OC(Cc1ccccc1)C([O-])=O Reaxys:3667177 chebi_ontology owl:Class CHEBI:99034 biolink:NamedThing 2-[(2R,4aS,12aR)-5-methyl-6-oxo-8-[(1-oxo-2-phenylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide tmp52fbn6jp_chebi_relaxed.owl 0 C27H33N3O6 InChI=1S/C27H33N3O6/c1-30-22-10-9-20(16-25(31)28-12-13-34-2)36-24(22)17-35-23-11-8-19(15-21(23)27(30)33)29-26(32)14-18-6-4-3-5-7-18/h3-8,11,15,20,22,24H,9-10,12-14,16-17H2,1-2H3,(H,28,31)(H,29,32)/t20-,22+,24+/m1/s1 CUJGJHGFROPBKV-SFLYRZDNSA-N 495.568 495.23694 CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CC=C4)CC(=O)NCCOC LINCS:LSM-10413 chebi_ontology owl:Class CHEBI:22160 biolink:NamedThing acetamides Compounds with the general formula RNHC(=O)CH3. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:145743 biolink:NamedThing aromandendrene tmp52fbn6jp_chebi_relaxed.owl 0 C15H24 InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3 ITYNGVSTWVVPIC-UHFFFAOYSA-N 204.357 204.18780 C12C(C1CCC(C3C2C(CC3)C)=C)(C)C chebi_ontology owl:Class CHEBI:81952 biolink:NamedThing bupirimate A member of the class of aminopyrimidines that is 2-ethylaminopyrimidine carrying methyl, butyl and dimethylaminosulfooxy substituents at posiitons 4, 5 and 6 respectively. tmp52fbn6jp_chebi_relaxed.owl 5-Butyl-2-ethylamino-6-methylpyrimidin-4-yl dimethylsulphamate|5-Butyl-2-(ethylamino)-6-methyl-4-pyrimidinyl dimethylsulfamate|Dimethylsulfamic acid 5-butyl-2-(ethylamino)-6-methyl-4-pyrimidinyl ester|2-Aethylamino-5-butyl-4-yl-dimethylsulfamat|5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl dimethylsulfamate 0 C13H24N4O3S InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16) DSKJPMWIHSOYEA-UHFFFAOYSA-N 316.42000 316.15691 CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C Reaxys:758056|PMID:1322478|Patent:CN101647442|KEGG:C18776|PMID:20736058|Patent:CN101632364|Pesticides:bupirimate|CAS:41483-43-6|Patent:CN101647443|Patent:CN101632374|PMID:8381343|PMID:11407590|PPDB:99|PMID:22467459|Patent:DE3441674|AGR:IND44683022|PMID:1333747|Wikipedia:Bupirimate|PMID:7835474|Patent:GB2112287|PMID:25035916|Patent:CN101617658|PMID:11271705 chebi_ontology owl:Class CHEBI:48199 biolink:NamedThing sulfamate ester tmp52fbn6jp_chebi_relaxed.owl sulfamate esters chebi_ontology owl:Class CHEBI:167204 biolink:NamedThing 4-amino-5-chloro-2-ethoxy-N-({4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)benzamide A benzamide resulting from the formal condensation of the carboxy group of 4-amino-5-chloro-2-ethoxybenzoic acid with the amino group of 1-[4-(4-fluorobenzyl)morpholin-2-yl]methanamine. tmp52fbn6jp_chebi_relaxed.owl 4-amino-5-chloro-2-ethoxy-N-({4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)benzamide|4-amino-5-chloro-2-ethoxy-N-((4-(4-fluorobenzyl)-2-morpholinyl)methyl)benzamide 0 C21H25ClFN3O3 InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27) YPELFRMCRYSPKZ-UHFFFAOYSA-N 421.900 421.15685 CCOC1=CC(N)=C(Cl)C=C1C(=O)NCC1CN(CC2=CC=C(F)C=C2)CCO1 chebi_ontology owl:Class CHEBI:48975 biolink:NamedThing substituted aniline tmp52fbn6jp_chebi_relaxed.owl substituted anilines chebi_ontology owl:Class CHEBI:67489 biolink:NamedThing 2S-Isopropenyl-4,8-dimethoxy-5-hydroxy-6-methyl-2,3-dihydrobenzo[1,2-b:5,4-b']difuran tmp52fbn6jp_chebi_relaxed.owl 0 C16H18O5 InChI=1S/C16H18O5/c1-7(2)10-6-9-13(18-4)11-12(17)8(3)20-15(11)16(19-5)14(9)21-10/h10,17H,1,6H2,2-5H3/t10-/m0/s1 RHTKCQDFRWJEIX-JTQLQIEISA-N 290.31110 290.11542 COc1c2C[C@H](Oc2c(OC)c2oc(C)c(O)c12)C(C)=C PMID:21504148 chebi_ontology owl:Class CHEBI:85366 biolink:NamedThing 3-hydroxy-2,4-dioxopentyl phosphate A phosphate monoester that is 1,3-dihydroxypentane-2,4-dione carrying a phospho at position 1. tmp52fbn6jp_chebi_relaxed.owl 3-hydroxy-2,4-dioxopentyl dihydrogen phosphate 0 C5H9O7P InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h5,8H,2H2,1H3,(H2,9,10,11) AKHNGSPNHAFBII-UHFFFAOYSA-N 212.09450 212.00859 CC(=O)C(O)C(=O)COP(O)(O)=O Reaxys:22344263|PMID:21454635|MetaCyc:CPD0-2467 chebi_ontology owl:Class CHEBI:7794 biolink:NamedThing phosphate monoester An organic phosphate that is phosphoric acid in which one of the hydrogens is replaced by an organyl group. tmp52fbn6jp_chebi_relaxed.owl phosphate monoesters|orthophosphoric monoesters|phosphoric acid monoester|Orthophosphoric monoester 0 H2O4PR 96.987 96.96907 OP(O)(=O)O[*] MetaCyc:Orthophosphoric-Monoesters|KEGG:C01153 chebi_ontology owl:Class CHEBI:65263 biolink:NamedThing cyclobutadithymidine(2-) residue An organic anionic residue formed by deprotonation of the phosphate OH groups of cyclobutadithymidine residue. tmp52fbn6jp_chebi_relaxed.owl cyclobutadipyrimidine bis(deoxyribonucleotide)(2-) residue|cyclobutadithymidine residue|cyclobutadipyrimidine(2-) residue -2 C20H24N4O14P2 606.37050 606.07642 *P(OC[C@@H]1[C@@H]2C[C@@H](O1)N3[C@@]4([C@](C(NC3=O)=O)([C@@]5(C(NC(N([C@H]6C[C@@H]([C@H](O6)COP(O2)([O-])=O)O*)[C@@]54[H])=O)=O)C)C)[H])(=O)[O-] PMID:1432396 chebi_ontology owl:Class CHEBI:64775 biolink:NamedThing organic anionic group An anionic group that contains carbon. tmp52fbn6jp_chebi_relaxed.owl organic anionic groups chebi_ontology owl:Class CHEBI:92828 biolink:NamedThing (1S,4S)-2-(2,6-difluorophenyl)sulfonyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane tmp52fbn6jp_chebi_relaxed.owl 0 C19H18F2N2O6S2 InChI=1S/C19H18F2N2O6S2/c20-15-2-1-3-16(21)19(15)31(26,27)23-11-12-8-13(23)10-22(12)30(24,25)14-4-5-17-18(9-14)29-7-6-28-17/h1-5,9,12-13H,6-8,10-11H2/t12-,13-/m0/s1 HUFSBUXRUCQVGZ-STQMWFEESA-N 472.486 472.05743 C1COC2=C(O1)C=CC(=C2)S(=O)(=O)N3C[C@@H]4C[C@H]3CN4S(=O)(=O)C5=C(C=CC=C5F)F LINCS:LSM-3046 chebi_ontology owl:Class CHEBI:70443 biolink:NamedThing polygalacin D2 tmp52fbn6jp_chebi_relaxed.owl 0 C63H102O32 InChI=1S/C63H102O32/c1-24-44(90-50-42(79)45(29(70)20-84-50)91-55-48(81)62(83,22-67)23-86-55)39(76)41(78)51(87-24)93-47-35(72)28(69)19-85-54(47)95-56(82)63-13-12-57(2,3)14-26(63)25-8-9-33-58(4)15-27(68)49(59(5,21-66)32(58)10-11-60(33,6)61(25,7)16-34(63)71)94-53-43(80)46(37(74)31(18-65)89-53)92-52-40(77)38(75)36(73)30(17-64)88-52/h8,24,26-55,64-81,83H,9-23H2,1-7H3/t24-,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-,58-,59+,60+,61+,62+,63+/m0/s1 DSHSDWSTXKYPEQ-UDVDIBAVSA-N 1371.46480 1370.63542 [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3OC[C@H](O)[C@H](O)[C@@]3([H])O[C@@H]3O[C@@H](C)[C@]([H])(O[C@@H]4OC[C@@H](O)[C@]([H])(O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@H]4O)[C@@H](O)[C@H]3O)[C@@]2(C)CO)[C@@H]1O PMID:20939516 chebi_ontology owl:Class CHEBI:61778 biolink:NamedThing triterpenoid saponin A terpene glycoside in which the terpene moiety is a triterpenoid. tmp52fbn6jp_chebi_relaxed.owl triterpene glycoside|triterpenoid saponins|triterpene glycosides Wikipedia:Triterpenoid_saponin chebi_ontology owl:Class CHEBI:33086 biolink:NamedThing aceanthrylene tmp52fbn6jp_chebi_relaxed.owl aceanthrylene 0 C16H10 InChI=1S/C16H10/c1-2-7-14-12(4-1)10-13-6-3-5-11-8-9-15(14)16(11)13/h1-10H JDPAVWAQGBGGHD-UHFFFAOYSA-N 202.25060 202.07825 c1ccc2c3C=Cc4cccc(cc2c1)c34 Beilstein:3603293|Gmelin:1606293|CAS:202-03-9 chebi_ontology owl:Class CHEBI:35300 biolink:NamedThing ortho- and peri-fused polycyclic arene tmp52fbn6jp_chebi_relaxed.owl ortho- and peri-fused polycyclic arenes chebi_ontology owl:Class CHEBI:104281 biolink:NamedThing N-[(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]cyclopentanecarboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C25H37N3O5 InChI=1S/C25H37N3O5/c1-16-13-28(18(3)29)17(2)15-33-22-11-10-20(26-24(30)19-8-6-7-9-19)12-21(22)25(31)27(4)14-23(16)32-5/h10-12,16-17,19,23H,6-9,13-15H2,1-5H3,(H,26,30)/t16-,17-,23+/m1/s1 YOWCQSGRJVNXNF-QZMQVMSPSA-N 459.579 459.27332 C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C LINCS:LSM-15646 chebi_ontology owl:Class CHEBI:127585 biolink:NamedThing (6S,7R,8R)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-2-one tmp52fbn6jp_chebi_relaxed.owl 0 C22H28N2O3 InChI=1S/C22H28N2O3/c1-4-20(26)23-12-18-22(19(14-25)24(18)21(27)13-23)17-10-8-16(9-11-17)7-5-6-15(2)3/h8-11,15,18-19,22,25H,4,6,12-14H2,1-3H3/t18-,19+,22-/m1/s1 JEIGSWUEAJXIOX-XQBPLPMBSA-N 368.470 368.20999 CCC(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC(C)C LINCS:LSM-39142 chebi_ontology owl:Class CHEBI:9449 biolink:NamedThing terbutaline A member of the class of phenylethanolamines that is catechol substuted at position 5 by a 2-(tert-butylamino)-1-hydroxyethyl group. tmp52fbn6jp_chebi_relaxed.owl terbutalina|5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol|terbutalinum|terbutaline 0 C12H19NO3 InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 XWTYSIMOBUGWOL-UHFFFAOYSA-N 225.28420 225.13649 CC(C)(C)NCC(O)c1cc(O)cc(O)c1 PMID:22363704|PMID:23204625|PMID:23341043|PMID:21618259|HMDB:HMDB0015009|DrugBank:DB00871|Drug_Central:2598|PMID:23325598|PMID:22872661|PMID:12569076|PMID:9596106|PMID:21996060|PMID:23283786|KEGG:C07129|PMID:22782385|CAS:23031-25-6|PMID:23126237|PMID:22310877|PMID:23299764|Reaxys:2370513|PMID:22765375|PMID:22813780|Wikipedia:Terbutaline|PMID:12423672|PMID:23075357|PMID:22988932|PMID:8298802|Patent:WO2011112499|KEGG:D08570|PMID:22767151 chebi_ontology owl:Class CHEBI:173430 biolink:NamedThing 2,3,4,5-Tetrahydro-6-(5-methyl-2-furanyl)pyridine tmp52fbn6jp_chebi_relaxed.owl 6-(5-methyluran-2-yl)-2,3,4,5-tetrahydropyridine 0 C10H13NO InChI=1S/C10H13NO/c1-8-5-6-10(12-8)9-4-2-3-7-11-9/h5-6H,2-4,7H2,1H3 WARIRIKWLUUAPJ-UHFFFAOYSA-N 163.220 163.09971 O1C(C2=NCCCC2)=CC=C1C Chemspider:30777395|HMDB:HMDB0040015 chebi_ontology owl:Class CHEBI:176713 biolink:NamedThing 2-Oxononadecanoic acid tmp52fbn6jp_chebi_relaxed.owl 2-oxononadecanoic acid 0 C19H36O3 InChI=1S/C19H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22/h2-17H2,1H3,(H,21,22) GLFSTVQYXPOBGJ-UHFFFAOYSA-N 312.494 312.26645 O=C(CCCCCCCCCCCCCCCCC)C(O)=O LIPID_MAPS_instance:LMFA01060130|Chemspider:4472343 chebi_ontology owl:Class CHEBI:39405 biolink:NamedThing (1R)-trans-phenothrin tmp52fbn6jp_chebi_relaxed.owl phenothrin [(1R)-trans- isomer]|3-phenoxybenzyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate 0 C23H26O3 InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3/t20-,21+/m1/s1 SBNFWQZLDJGRLK-RTWAWAEBSA-N 350.45074 350.18819 CC(C)=C[C@@H]1[C@@H](C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C Beilstein:2337978 chebi_ontology owl:Class CHEBI:34916 biolink:NamedThing phenothrin tmp52fbn6jp_chebi_relaxed.owl Phenothrin|2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid (3-phenoxyphenyl)methyl ester|Sumithrin|3-phenoxybenzyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate 0 C23H26O3 InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3 SBNFWQZLDJGRLK-UHFFFAOYSA-N 350.45074 350.18819 CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C CAS:26002-80-2|PPDB:517|KEGG:D08357|Drug_Central:4686|KEGG:C14387|LINCS:LSM-4363|VSDB:517|Beilstein:2160930 chebi_ontology owl:Class CHEBI:179360 biolink:NamedThing 7-Hexadecen-1-ol tmp52fbn6jp_chebi_relaxed.owl (E)-hexadec-7-en-1-ol 0 C16H32O InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h9-10,17H,2-8,11-16H2,1H3/b10-9+ KKGMASVOOYPIGJ-MDZDMXLPSA-N 240.431 240.24532 OCCCCCC\C=C\CCCCCCCC LIPID_MAPS_instance:LMFA05000211|Chemspider:4509210 chebi_ontology owl:Class CHEBI:17135 biolink:NamedThing long-chain fatty alcohol A fatty alcohol with a chain length ranging from C13-C23. tmp52fbn6jp_chebi_relaxed.owl long-chain fatty alcohols|long-chain alcohols|Long-chain alcohol|long chain fatty alcohol|a long chain fatty alcohol|long chain fatty alcohols 0 HOR 17.00730 17.00274 O[*] PMID:22444994|MetaCyc:Long-chain-alcohols|KEGG:C00339|PMID:22436224|PMID:19155068 CHEBI:6524|CHEBI:73312|CHEBI:14527 chebi_ontology owl:Class CHEBI:33134 biolink:NamedThing 1H-phosphole tmp52fbn6jp_chebi_relaxed.owl 1H-phosphole|1H-phospholeaindene|phosphole 0 C4H5P InChI=1S/C4H5P/c1-2-4-5-3-1/h1-5H DJMUYABFXCIYSC-UHFFFAOYSA-N 84.05626 84.01289 c1cc[pH]c1 Beilstein:969375|Gmelin:1124172|CAS:288-01-7 chebi_ontology owl:Class CHEBI:47849 biolink:NamedThing phosphole tmp52fbn6jp_chebi_relaxed.owl phosphole 0 C4H5P 84.056 84.01289 chebi_ontology owl:Class CHEBI:138040 biolink:NamedThing 7-epi-alpha-eudesmol A eudesmane sesquiterpenoid in which the eudesmane skeleton carries a hydroxy substituent at C-11 and has a double bond between C-3 and C-4. tmp52fbn6jp_chebi_relaxed.owl 7-epi-alpha-eudesmol|7-epi-alpha-Eudesmol|2-[(2S,4aR,8aR)-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl]propan-2-ol|[2S-(2alpha,4abeta,8aalpha)]-1,2,3,4,4a,5,6,8a-Octahydro-alpha,alpha,4a,8-tetramethyl-2-naphthalenemethanol 0 C15H26O InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13-,15+/m0/s1 FCSRUSQUAVXUKK-KCQAQPDRSA-N 222.367 222.19837 C1CC=C([C@]2([C@]1(CC[C@@H](C2)C(C)(C)O)C)[H])C KNApSAcK:C00012803|AGR:IND20530158|PMID:27829890|Reaxys:2804298|MetaCyc:CPD-20134|PMID:10898657|CAS:123123-38-6 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. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:29969 biolink:NamedThing L-lysinium residue tmp52fbn6jp_chebi_relaxed.owl LysH(+)|L-lysinium residue|L-lysine residue +1 C6H13N2O 129.180 129.10279 C([C@@H](C(*)=O)N*)CCC[NH3+] chebi_ontology owl:Class CHEBI:32579 biolink:NamedThing lysinium residue tmp52fbn6jp_chebi_relaxed.owl lysinium residue +1 C6H13N2O 129.18030 129.10279 C(C(C(*)=O)N*)CCC[NH3+] chebi_ontology owl:Class CHEBI:82070 biolink:NamedThing Dichlozoline tmp52fbn6jp_chebi_relaxed.owl 0 C11H9Cl2NO3 InChI=1S/C11H9Cl2NO3/c1-11(2)9(15)14(10(16)17-11)8-4-6(12)3-7(13)5-8/h3-5H,1-2H3 JDZSMXLTQNHBRF-UHFFFAOYSA-N 274.10000 272.99595 CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1 CAS:24201-58-9|KEGG:C18928 chebi_ontology owl:Class CHEBI:87197 biolink:NamedThing dichlorophenyl dicarboximide fungicide A dicarboximide fungicide in which the nitrogen of the dicarboximide group is substituted by a dichlorophenyl group. tmp52fbn6jp_chebi_relaxed.owl dichlorophenyl dicarboximide fungicides chebi_ontology owl:Class CHEBI:181215 biolink:NamedThing Deoxycommendamide (putative) or in source fragment-H2O observed in AGP sample tmp52fbn6jp_chebi_relaxed.owl 2-[[(E)-hexadec-2-enoyl]amino]acetic acid 0 C18H33NO3 InChI=1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h14-15H,2-13,16H2,1H3,(H,19,20)(H,21,22)/b15-14+ XPLOWAHHERZGRC-CCEZHUSRSA-N 311.466 311.24604 O=C(NCC(O)=O)\C=C\CCCCCCCCCCCCC chebi_ontology owl:Class CHEBI:51569 biolink:NamedThing N-acyl-amino acid A carboxamide resulting from the formal condensation of a carboxylic acid with the amino group of an amino acid. tmp52fbn6jp_chebi_relaxed.owl N-acylamino acids|N-acyl-amino-acid|acylamino acids|N-acyl amino acid|acyl-amino-acids|N-acyl amino acids|acyl-amino-acid|N-acyl-amino-acids|N-acylamino acid CHEBI:22226|CHEBI:21653 chebi_ontology owl:Class CHEBI:36354 biolink:NamedThing tau neutrino tmp52fbn6jp_chebi_relaxed.owl nutau|tau-neutrino chebi_ontology owl:Class CHEBI:36352 biolink:NamedThing neutrino An elementary particle of spin 1/2, zero electric charge and negligible rest mass. Three known types (flavors) of neutrino are electron neutrino, muon neutrino and tau neutrino, named after their charged partner leptons. The term "neutrino" has been coined by Enrico Fermi. tmp52fbn6jp_chebi_relaxed.owl nu chebi_ontology owl:Class CHEBI:169051 biolink:NamedThing PHHdiA-PA tmp52fbn6jp_chebi_relaxed.owl (E)-7-[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl]oxy-4-hydroxy-7-oxohept-2-enoic acid 0 C26H47O11P InChI=1S/C26H47O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(30)35-20-23(21-36-38(32,33)34)37-26(31)19-17-22(27)16-18-24(28)29/h16,18,22-23,27H,2-15,17,19-21H2,1H3,(H,28,29)(H2,32,33,34)/b18-16+/t22?,23-/m1/s1 WGNYWUVFKBCERS-ABTZLANDSA-N 566.625 566.28560 P(OC[C@H](OC(=O)CCC(O)/C=C/C(O)=O)COC(=O)CCCCCCCCCCCCCCC)(O)(O)=O LIPID_MAPS_instance:LMGP20070011 chebi_ontology owl:Class CHEBI:29089 biolink:NamedThing 1,2-diacyl-sn-glycerol 3-phosphate An sn-glycerol 3-phosphate compound having unspecified O-acyl groups at the 1- and 2-positions. tmp52fbn6jp_chebi_relaxed.owl 1,2-diacyl-sn-glycerol 3-phosphates 0 C5H7O8PR2 226.07800 225.98785 OP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O CHEBI:18879|CHEBI:11149 chebi_ontology owl:Class CHEBI:164467 biolink:NamedThing Trp-Arg-Thr tmp52fbn6jp_chebi_relaxed.owl (2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid 0 C21H31N7O5 InChI=1S/C21H31N7O5/c1-11(29)17(20(32)33)28-19(31)16(7-4-8-25-21(23)24)27-18(30)14(22)9-12-10-26-15-6-3-2-5-13(12)15/h2-3,5-6,10-11,14,16-17,26,29H,4,7-9,22H2,1H3,(H,27,30)(H,28,31)(H,32,33)(H4,23,24,25)/t11-,14+,16+,17+/m1/s1 PNHABSVRPFBUJY-UMPQAUOISA-N 461.523 461.23867 O=C(N[C@@H]([C@H](O)C)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC=1C=2C(NC1)=CC=CC2)CCCN=C(N)N chebi_ontology owl:Class CHEBI:36891 biolink:NamedThing diatomic iodine tmp52fbn6jp_chebi_relaxed.owl 0 I2 253.809 253.80895 chebi_ontology owl:Class CHEBI:36893 biolink:NamedThing elemental iodine tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:131551 biolink:NamedThing 3'-L-alanyl-AMP An L-alanyl ester obtained by formal condensation of the carboxy group of L-alanine with the 3'-hydroxy group of AMP. tmp52fbn6jp_chebi_relaxed.owl 3'-O-alanyl-AMP|3'-O-L-alanyladenosine 5'-(dihydrogen phosphate)|3'-O-L-alanyl-AMP|3'-alanyl-AMP|3'-O-L-alanyladenosine 5'-monophosphate 0 C13H19N6O8P InChI=1S/C13H19N6O8P/c1-5(14)13(21)27-9-6(2-25-28(22,23)24)26-12(8(9)20)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20H,2,14H2,1H3,(H2,15,16,17)(H2,22,23,24)/t5-,6+,8+,9+,12+/m0/s1 ZUGFBNMTMJLCQZ-MACXSXHHSA-N 418.300 418.10020 NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](C)N)=O)[C@H]3O Reaxys:5319086 chebi_ontology owl:Class CHEBI:61164 biolink:NamedThing L-alanyl ester Any alpha-amino acid ester that results from the formal condensation of the carboxylic acid group of L-alanine with an alcohol. tmp52fbn6jp_chebi_relaxed.owl L-alanate ester|L-alanate esters|(S)-alanate ester|(S)-alanyl esters|(S)-alanyl ester|L-alanyl esters|(S)-alanate esters 0 C3H6NO2R 88.085 88.03985 C(=O)([C@@H](N)C)O* chebi_ontology owl:Class CHEBI:38706 biolink:NamedThing pediculicide Substance used to treat lice (genus Pediculus) infestation. tmp52fbn6jp_chebi_relaxed.owl pediculicides chebi_ontology owl:Class CHEBI:24852 biolink:NamedThing insecticide Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects. tmp52fbn6jp_chebi_relaxed.owl insecticides Wikipedia:Insecticide chebi_ontology owl:Class CHEBI:182992 biolink:NamedThing 5-Methyl-THF tmp52fbn6jp_chebi_relaxed.owl (2R)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid 0 C20H25N7O6 InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12?,13-/m1/s1 ZNOVTXRBGFNYRX-ZGTCLIOFSA-N 459.463 459.18663 O=C1NC(=NC=2NCC(N(C21)C)CNC3=CC=C(C=C3)C(=O)N[C@H](CCC(O)=O)C(O)=O)N HMDB:HMDB0001396|Chemspider:388371|KEGG:C00440|MetaCyc:5-METHYL-THF chebi_ontology owl:Class CHEBI:26907 biolink:NamedThing tetrahydrofolic acid A group of heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with one or more L-glutamic acid units. tmp52fbn6jp_chebi_relaxed.owl tetrahydrofolate|tetrahydrofolates|tetrahydrofolic acids chebi_ontology owl:Class CHEBI:137459 biolink:NamedThing (9R,10S)-9,10-epoxy-18-hydroxyoctadecanoate A 9,10-epoxy-18-hydroxyoctadecanoate that is the conjugate base of (9R,10S)-9,10-epoxy-18-hydroxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl 18-hydroxy-(9R,10S)-epoxy-octadecanoate|18-hydroxy-(9R,10S)-9,10-epoxystearate|8-[(2R,3S)-3-(8-hydroxyoctyl)oxiran-2-yl]octanoate|(9R,10S)-18-hydroxy-9,10-epoxystearate -1 C18H33O4 InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/p-1/t16-,17+/m0/s1 ITTPZDMHCNGAGQ-DLBZAZTESA-M 313.453 313.23843 [C@@H]1(CCCCCCCC(=O)[O-])[C@H](CCCCCCCCO)O1 PMID:15145985 chebi_ontology owl:Class CHEBI:137457 biolink:NamedThing 9,10-epoxy-18-hydroxyoctadecanoate An omega-hydroxy fatty acid anion that is the conjugate base of 18-hydroxy-9,10-epoxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl 18-hydroxy-9,10-epoxystearate|18-hydroxy-9,10-epoxy-octadecanoate|18,9(10)-HEpSTA(1-)|8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoate -1 C18H33O4 InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/p-1 ITTPZDMHCNGAGQ-UHFFFAOYSA-M 313.453 313.23843 C1(CCCCCCCC(=O)[O-])C(CCCCCCCCO)O1 PMID:15145985 chebi_ontology owl:Class CHEBI:143511 biolink:NamedThing 1-Cyclopropyl-4-oxo-5-methyl-6-fluoro-7-[(2-aminopropyl)amino]-1,4-dihydroquinoline-3-carboxylic acid tmp52fbn6jp_chebi_relaxed.owl 0 C17H20FN3O3 InChI=1S/C17H20FN3O3/c1-8(19)6-20-12-5-13-14(9(2)15(12)18)16(22)11(17(23)24)7-21(13)10-3-4-10/h5,7-8,10,20H,3-4,6,19H2,1-2H3,(H,23,24)/t8-/m0/s1 LACGUMCOOFEYJQ-QMMMGPOBSA-N 333.358 333.149 FC1=C(NC[C@@H](N)C)C=C2N(C=C(C(C2=C1C)=O)C(=O)O)C3CC3 chebi_ontology owl:Class CHEBI:23765 biolink:NamedThing quinolone tmp52fbn6jp_chebi_relaxed.owl quinolones chebi_ontology owl:Class CHEBI:133194 biolink:NamedThing 2-aminophenyl sulfate A phenylsulfate oxoanion that is the conjugate base of 2-aminophenyl hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl 2-aminophenyl sulfate|2-aminophenol sulfate|o-aminophenol sulfate|o-aminophenyl sulfate -1 C6H6NO4S InChI=1S/C6H7NO4S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1 VSTZVCJQGSLNLL-UHFFFAOYSA-M 188.182 188.00230 C=1C=CC=C(C1N)OS([O-])(=O)=O chebi_ontology owl:Class CHEBI:140317 biolink:NamedThing phenyl sulfate oxoanion An aryl sulfate oxoanion obtained by deprotonation of the sulfo group of any phenyl sulfate; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl phenyl sulfate derivative|phenyl sulfate oxoanions|an aryl sulfate|phenyl sulfate derivatives -1 C6O4SR5 168.128 167.95173 C1(=C(C(=C(C(=C1*)*)*)*)*)OS([O-])(=O)=O chebi_ontology owl:Class CHEBI:84358 biolink:NamedThing L-dihydroanticapsin zwitterion An L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-dihydroanticapsin; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl (2S)-2-azaniumyl-3-[(1R,2S,5R,6S )-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate|L-dihydroanticapsin|(1R,2S,5R,6S)-dihydroanticapsin zwitterion 0 C9H15NO4 InChI=1S/C9H15NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-8,11H,1-3,10H2,(H,12,13)/t4-,5-,6+,7+,8-/m0/s1 YMLXTGCTHGQQKS-TXXZRHAASA-N 201.21970 201.10011 [NH3+][C@@H](C[C@@H]1CC[C@@H](O)[C@@H]2O[C@H]12)C([O-])=O PMID:23317005|MetaCyc:CPD-17531 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. tmp52fbn6jp_chebi_relaxed.owl L-alpha-amino acid zwitterions|an L-alpha-amino acid 0 C2H4NO2R 74.059 74.02420 [NH3+][C@@H]([*])C([O-])=O chebi_ontology owl:Class CHEBI:77243 biolink:NamedThing (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoate A polyunsaturated fatty acid anion that is the conjugate base of (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoate|(10Z,13Z,16Z,19Z,22Z)-octacosa-10,13,16,19,22-pentaenoate|all-cis-octacosa-10,13,16,19,22-pentaenoate|C28:5(omega-6)(1-) -1 C28H45O2 InChI=1S/C28H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-27H2,1H3,(H,29,30)/p-1/b7-6-,10-9-,13-12-,16-15-,19-18- VGZLGFZHNWXMPM-WMPRHZDHSA-M 413.65620 413.34250 CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC([O-])=O chebi_ontology owl:Class CHEBI:78063 biolink:NamedThing octacosapentaenoate A polyunsaturated fatty acid anion that is the conjugate base of octacosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Formula is C28H45O2 tmp52fbn6jp_chebi_relaxed.owl -1 C28H45O2 413.6557 413.34196 [O-]C([*])=O chebi_ontology owl:Class CHEBI:111428 biolink:NamedThing N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methyl-4-oxo-5-thiophen-2-yl-2-thieno[2,3-d]pyrimidinyl)thio]acetamide tmp52fbn6jp_chebi_relaxed.owl 0 C21H17N3O4S3 InChI=1S/C21H17N3O4S3/c1-24-20(26)18-13(16-3-2-6-29-16)9-30-19(18)23-21(24)31-10-17(25)22-8-12-4-5-14-15(7-12)28-11-27-14/h2-7,9H,8,10-11H2,1H3,(H,22,25) SOUBHHITTGQVPZ-UHFFFAOYSA-N 471.576 471.03812 CN1C(=O)C2=C(N=C1SCC(=O)NCC3=CC4=C(C=C3)OCO4)SC=C2C5=CC=CS5 LINCS:LSM-22884 chebi_ontology owl:Class CHEBI:26961 biolink:NamedThing thiophenes Compounds containing at least one thiophene ring. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:146245 biolink:NamedThing SR 144528 A secondary carboxamide resulting from the formal condensation of the carboxy group of 5-(4-chloro-3-methylphenyl)-1-(4-methylbenzyl)-1H-pyrazole-3-carboxylic acid with the amino group of (1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine. A potent and selective cannabinoid receptor type 2 (CB2 receptor) inverse agonist (Ki = 0.6 nM). tmp52fbn6jp_chebi_relaxed.owl 5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide|SR-144528|5-(4-chloro-3-methylphenyl)-1-(4-methylbenzyl)-N-[(1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl]-1H-pyrazole-3-carboxamide|(1S-endo)-5-(4-chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide|SR144528 0 C29H34ClN3O InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)/t22-,27-,29+/m1/s1 SUGVYNSRNKFXQM-XRHWURSXSA-N 476.060 475.23904 [C@H]1(C([C@@H]2CC[C@]1(C2)C)(C)C)NC(=O)C3=NN(C(=C3)C4=CC(=C(Cl)C=C4)C)CC5=CC=C(C=C5)C PMID:18804501|PMID:10448934|PMID:19338772|PMID:20089805|PMID:20132133|PMID:12514329|CAS:192703-06-3|PMID:10915832|Wikipedia:SR-144,528|PMID:10400664|PMID:9454810|PMID:31236475|PMID:9918562|PMID:10462063|PMID:16224548|PMID:23855811 chebi_ontology owl:Class CHEBI:26410 biolink:NamedThing pyrazoles tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:79166 biolink:NamedThing 13-hydroxytridecanoic acid An omega-hydroxy-long-chain fatty acid that is tridecanoic acid in which one of the hydrogens of the terminal methyl group is replaced by a hydroxy group. tmp52fbn6jp_chebi_relaxed.owl omega-hydroxytridecanoic acid|13-hydroxytridecanoic acid 0 C13H26O3 InChI=1S/C13H26O3/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h14H,1-12H2,(H,15,16) DWXOPJCPYKBNEC-UHFFFAOYSA-N 230.34370 230.18819 OCCCCCCCCCCCCC(O)=O CAS:7735-38-8|LIPID_MAPS_instance:LMFA01050042|Reaxys:1238723 chebi_ontology owl:Class CHEBI:140997 biolink:NamedThing omega-hydroxy-long-chain fatty acid A omega-hydroxy-fatty acid with a chain length ranging from C13 to C22. tmp52fbn6jp_chebi_relaxed.owl omega-hydroxy-long-chain fatty acids|long-chain-omega-hydroxy-fatty acid|long-chain omega-hydroxy-fatty acid|long-chain omega-hydroxy-fatty acids|long-chain-omega-hydroxy-fatty acids 0 C2H4O3R 76.051 76.01604 OC*C(O)=O chebi_ontology owl:Class CHEBI:64939 biolink:NamedThing 3,4-dihydro-4-hydroxyphenylpyruvic acid A 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 4-hydroxycyclohexa-1,5-dien-1-yl group tmp52fbn6jp_chebi_relaxed.owl 3-(4-hydroxycyclohexa-1,5-dien-1-yl)-2-oxopropanoic acid|dihydro-4-hydroxyphenylpyruvic acid 0 C9H10O4 InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-3,7,10H,4-5H2,(H,12,13) HDHFXEPVMQZSFA-UHFFFAOYSA-N 182.17330 182.05791 OC1CC=C(CC(=O)C(O)=O)C=C1 MetaCyc:CPD8J2-4 chebi_ontology owl:Class CHEBI:35910 biolink:NamedThing 2-oxo monocarboxylic acid Any monocarboxylic acid having a 2-oxo substituent. tmp52fbn6jp_chebi_relaxed.owl 2-Oxocarboxylate|2-Oxo acid|2-oxo monocarboxylic acids|2-oxo acid|2-oxo carboxylic acids 0 C2HO3R 73.02750 72.99257 OC(=O)C([*])=O KEGG:C00161 CHEBI:1238|CHEBI:13195|CHEBI:35909|CHEBI:19736|CHEBI:11634|CHEBI:13594 chebi_ontology owl:Class CHEBI:76654 biolink:NamedThing (3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontapentaenoyl-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,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontapentaenoic acid. tmp52fbn6jp_chebi_relaxed.owl (3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontapentaenoyl-coenzyme A|(R)-3-hydroxy-(15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-coenzyme A|3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriaconta-15,18,21,24,27-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}|(R)-3-hydroxy-(15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-CoA 0 C51H84N7O18P3S InChI=1S/C51H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,37-40,44-46,50,59,62-63H,4,7,10,13,16,19-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/b6-5-,9-8-,12-11-,15-14-,18-17-/t39-,40-,44-,45-,46+,50-/m1/s1 ZFKMTILXBWNELO-YFDUICMCSA-N 1208.23500 1207.48064 CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC[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:15456 biolink:NamedThing (R)-3-hydroxyacyl-CoA tmp52fbn6jp_chebi_relaxed.owl (3R)-3-Hydroxyacyl-CoA|(R)-3-Hydroxyacyl-CoA 0 C24H39N7O18P3SR 838.591 838.12851 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)C[C@H](O)[*] KEGG:C01086 CHEBI:10982|CHEBI:18559|CHEBI:195 chebi_ontology owl:Class CHEBI:115850 biolink:NamedThing N-[(4R,7S,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]-4-oxanecarboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C24H37N3O5 InChI=1S/C24H37N3O5/c1-16-13-26(3)17(2)15-32-21-7-6-19(25-23(28)18-8-10-31-11-9-18)12-20(21)24(29)27(4)14-22(16)30-5/h6-7,12,16-18,22H,8-11,13-15H2,1-5H3,(H,25,28)/t16-,17+,22-/m0/s1 YTFMHZRWJRHUBM-JKSBSHDWSA-N 447.569 447.27332 C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C LINCS:LSM-27307 chebi_ontology owl:Class CHEBI:102625 biolink:NamedThing N-[(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]-2-pyrazinecarboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C22H29N5O4 InChI=1S/C22H29N5O4/c1-14-10-25-15(2)13-31-19-9-16(26-21(28)18-11-23-7-8-24-18)5-6-17(19)22(29)27(3)12-20(14)30-4/h5-9,11,14-15,20,25H,10,12-13H2,1-4H3,(H,26,28)/t14-,15+,20-/m0/s1 ORFROPTWDCALKP-MDOVXXIYSA-N 427.498 427.22195 C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C LINCS:LSM-13972 chebi_ontology owl:Class CHEBI:77575 biolink:NamedThing alkyl,acyl-sn-glycerol 3-phosphate(2-) A glycerophosphate that is sn-glycerol 3-phosphate 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. tmp52fbn6jp_chebi_relaxed.owl -2 C3H5O6PR2 168.042 167.98237 [O-]P([O-])(=O)OC[C@@H](CO[*])O[*] chebi_ontology owl:Class CHEBI:76530 biolink:NamedThing sn-glycero-3-monophosphate(2-) An anionic phospholipid having a phosphate group at sn-3 position of the glycerol backbone, and with a combination of one or two acyl groups, alkyl groups, or alkenyl groups attached at the sn-1 and sn-2 positions through ester, ether or vinyl linkages respectively. tmp52fbn6jp_chebi_relaxed.owl sn-glycero-3-phosphate(2-)|glycerophosphate(2-)|Glycerophosphate -2 C3H5O6PR2 168.042 167.98237 [O-]P([O-])(=O)OC[C@@H](CO[*])O[*] chebi_ontology owl:Class CHEBI:153024 biolink:NamedThing N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-Acetamido-5-[(2S,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide tmp52fbn6jp_chebi_relaxed.owl Man(b1-3)Man(b1-6)[Man(b1-3)]Man(b1-4)GlcNAc(b1-4)b-GlcNAc|beta-D-manno-hexopyranosyl-(1->3)-beta-D-manno-hexopyranosyl-(1->6)-[beta-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-beta-D-gluco-hexopyranose|WURCS=2.0/2,6,5/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5]/1-1-2-2-2-2/a4-b1_b4-c1_c3-d1_c6-e1_e3-f1 0 C40H68N2O31 InChI=1S/C40H68N2O31/c1-9(48)41-17-23(54)31(14(6-46)64-35(17)62)70-36-18(42-10(2)49)24(55)32(15(7-47)68-36)71-40-30(61)34(73-39-28(59)26(57)20(51)12(4-44)67-39)22(53)16(69-40)8-63-37-29(60)33(21(52)13(5-45)65-37)72-38-27(58)25(56)19(50)11(3-43)66-38/h11-40,43-47,50-62H,3-8H2,1-2H3,(H,41,48)(H,42,49)/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 JLIYCCOXPQPUOY-TVDXIXCCSA-N 1072.967 1072.38060 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](O)[C@@H]4O)CO)[C@@H]3O)CO[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)CO GlyTouCan:G67849DJ|GlyGen:G67849DJ 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. tmp52fbn6jp_chebi_relaxed.owl amino sugars|Aminosugars|aminosugar PMID:9056391|KEGG:C05383|PMID:18424273 CHEBI:22481|CHEBI:22530|CHEBI:2662 chebi_ontology owl:Class CHEBI:72329 biolink:NamedThing guanosine-5'-phosphate-2',3'-cyclic phosphate A 2',3'-cyclic purine nucleotide that is GMP in which the hydroxy groups at the 2' and 3' positions have been converted into the corresponding cyclic phosphate. tmp52fbn6jp_chebi_relaxed.owl 2',3'-cyclic GMP 5'-phosphate|pG>p|GMP 2',3'-cyclic phosphate|[(2S,3aR,4R,6R,6aR)-6-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-hydroxy-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]methyl dihydrogen phosphate|[(3aR,4R,6R,6aR)-6-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-hydroxy-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]methyl dihydrogen phosphate 0 C10H13N5O10P2 InChI=1S/C10H13N5O10P2/c11-10-13-7-4(8(16)14-10)12-2-15(7)9-6-5(24-27(20,21)25-6)3(23-9)1-22-26(17,18)19/h2-3,5-6,9H,1H2,(H,20,21)(H2,17,18,19)(H3,11,13,14,16)/t3-,5-,6-,9-/m1/s1 ZBMMALUAVDLKSL-UUOKFMHZSA-N 425.18520 425.01377 [H][C@]12OP(O)(=O)O[C@@]1([H])[C@@H](O[C@@H]2COP(O)(O)=O)n1cnc2c1nc(N)[nH]c2=O Reaxys:4054731|PDBeChem:23G chebi_ontology owl:Class CHEBI:19217 biolink:NamedThing 2',3'-cyclic purine nucleotide tmp52fbn6jp_chebi_relaxed.owl 2',3'-cyclic purine nucleotides chebi_ontology owl:Class CHEBI:96547 biolink:NamedThing LSM-7926 tmp52fbn6jp_chebi_relaxed.owl 0 C30H34N4O4 InChI=1S/C30H34N4O4/c1-21-18-34(22(2)20-35)30(37)26-14-25(12-11-23-8-5-4-6-9-23)17-32-29(26)38-27(21)19-33(3)28(36)15-24-10-7-13-31-16-24/h4-14,16-17,21-22,27,35H,15,18-20H2,1-3H3/t21-,22+,27+/m1/s1 FQANFRRZYSNNGV-VHSZZVNMSA-N 514.616 514.25801 C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)CC3=CN=CC=C3)C=CC4=CC=CC=C4)[C@@H](C)CO LINCS:LSM-7926 chebi_ontology owl:Class CHEBI:164107 biolink:NamedThing Gly-Tyr-Ala tmp52fbn6jp_chebi_relaxed.owl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid 0 C14H19N3O5 InChI=1S/C14H19N3O5/c1-8(14(21)22)16-13(20)11(17-12(19)7-15)6-9-2-4-10(18)5-3-9/h2-5,8,11,18H,6-7,15H2,1H3,(H,16,20)(H,17,19)(H,21,22)/t8-,11-/m0/s1 UIQGJYUEQDOODF-KWQFWETISA-N 309.322 309.13247 O=C(N[C@@H](C)C(O)=O)[C@@H](NC(=O)CN)CC1=CC=C(O)C=C1 CAS:112898-27-8|Chemspider:169143 chebi_ontology owl:Class CHEBI:71145 biolink:NamedThing N-(2-hydroxyheptacosanoyl)-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 27 carbons and 0 double bonds and is 2-hydroxylated. tmp52fbn6jp_chebi_relaxed.owl 1-O-beta-D-glucosyl-N-(2-hydroxyheptacosanoyl)-15-methylhexadecasphing-4-enine 0 C50H97NO9 InChI=1S/C50H97NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-29-32-35-38-44(54)49(58)51-42(40-59-50-48(57)47(56)46(55)45(39-52)60-50)43(53)37-34-31-28-26-23-24-27-30-33-36-41(2)3/h34,37,41-48,50,52-57H,4-33,35-36,38-40H2,1-3H3,(H,51,58)/b37-34+/t42-,43+,44?,45+,46+,47-,48+,50+/m0/s1 RYTIATPQKVAZQN-WXOZRDECSA-N 856.30650 855.71633 CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C 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. tmp52fbn6jp_chebi_relaxed.owl N-acyl-1-D-glucosyl-15-methylhexadecasphing-4-enine|N-acyl-1-beta-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:132181 biolink:NamedThing diethylammonium A secondary aliphatic ammonium ion resulting from the protonation of the amino group of diethylamine. tmp52fbn6jp_chebi_relaxed.owl N-ethylethanaminium +1 C4H12N InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3/p+1 HPNMFZURTQLUMO-UHFFFAOYSA-O 74.145 74.09643 CC[NH2+]CC chebi_ontology owl:Class CHEBI:58855 biolink:NamedThing secondary aliphatic ammonium ion A secondary aliphatic amine protonated on nitrogen. tmp52fbn6jp_chebi_relaxed.owl a secondary aliphatic amine +1 CH4NR2 30.04920 30.03437 [*]C[NH2+][*] chebi_ontology owl:Class CHEBI:29831 biolink:NamedThing sulfido group tmp52fbn6jp_chebi_relaxed.owl sulfido|-S(-) -1 S 32.06600 31.97207 [S-]* chebi_ontology owl:Class CHEBI:64776 biolink:NamedThing inorganic anionic group An anionic group that contains no carbon. tmp52fbn6jp_chebi_relaxed.owl inorganic anionic groups chebi_ontology owl:Class CHEBI:90928 biolink:NamedThing Prezcobix A two-drug mixture containing darunavir, a protease inhibitor, and the pharmacokinetic enhancing or boosting agent cobicistat, that is and is used for the treatment of HIV-1 infection. tmp52fbn6jp_chebi_relaxed.owl Cobicistat / darunavir|Cobicistat and darunavir|Cobicistat mixture with darunavir|Darunavir / Cobicistat PMCID:PMC4357349|PMID:26629284|PMID:26566368|PMID:25896480 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. tmp52fbn6jp_chebi_relaxed.owl Mischung chebi_ontology owl:Class CHEBI:176352 biolink:NamedThing Pelargonidin 3-O-arabinoside tmp52fbn6jp_chebi_relaxed.owl (2S,5S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol +1 C20H19O9 InChI=1S/C20H18O9/c21-10-3-1-9(2-4-10)19-16(29-20-18(26)17(25)14(24)8-27-20)7-12-13(23)5-11(22)6-15(12)28-19/h1-7,14,17-18,20,24-26H,8H2,(H2-,21,22,23)/p+1/t14-,17?,18?,20-/m0/s1 LEJPLPFWLUXHCB-VLNXYBQZSA-O 403.362 403.10236 O1[C@@H](OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C(O)C(O)[C@@H](O)C1 Chemspider:24842136|LIPID_MAPS_instance:LMPK12010089 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. tmp52fbn6jp_chebi_relaxed.owl flavonoid Wikipedia:Flavonoids chebi_ontology owl:Class CHEBI:173608 biolink:NamedThing Deterrol tmp52fbn6jp_chebi_relaxed.owl (4-methyl-7-prop-1-en-2-ylazulen-1-yl)methanol 0 C15H16O InChI=1S/C15H16O/c1-10(2)12-5-4-11(3)14-7-6-13(9-16)15(14)8-12/h4-8,16H,1,9H2,2-3H3 UELYVRHCROBZCL-UHFFFAOYSA-N 212.292 212.12012 OCC1=C2C(=C(C=CC(=C2)C(C)=C)C)C=C1 HMDB:HMDB0041460|CAS:113393-59-2|Chemspider:135863 chebi_ontology owl:Class CHEBI:109654 biolink:NamedThing 1-[[(5-bromo-2-furanyl)-oxomethyl]amino]-3-(2,5-dimethylphenyl)thiourea tmp52fbn6jp_chebi_relaxed.owl 0 C14H14BrN3O2S InChI=1S/C14H14BrN3O2S/c1-8-3-4-9(2)10(7-8)16-14(21)18-17-13(19)11-5-6-12(15)20-11/h3-7H,1-2H3,(H,17,19)(H2,16,18,21) ZBCDIULMPGHKDR-UHFFFAOYSA-N 368.250 366.99901 CC1=CC(=C(C=C1)C)NC(=S)NNC(=O)C2=CC=C(O2)Br LINCS:LSM-21082 chebi_ontology owl:Class CHEBI:36055 biolink:NamedThing furoic acid A monocarboxylic acid that consists of a furan ring having a single carboxylic acid group on any ring position and derivatives thereof. tmp52fbn6jp_chebi_relaxed.owl furoic acids chebi_ontology owl:Class CHEBI:9149 biolink:NamedThing Simplexoside tmp52fbn6jp_chebi_relaxed.owl Simplexoside 0 C26H30O11 InChI=1S/C26H30O11/c1-31-18-6-12(3-5-17(18)36-26-23(30)22(29)21(28)20(8-27)37-26)24-14-9-33-25(15(14)10-32-24)13-2-4-16-19(7-13)35-11-34-16/h2-7,14-15,20-30H,8-11H2,1H3/t14-,15-,20+,21+,22-,23+,24+,25+,26+/m0/s1 USVLFVSHBLNSOC-WMYFGKAISA-N 518.511 518.17881 COc1cc(ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2OCOc2c1 CAS:74061-78-2|KEGG:C10885|KNApSAcK:C00002628 chebi_ontology owl:Class CHEBI:118571 biolink:NamedThing N-[(2R,3R,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-methoxybenzenesulfonamide tmp52fbn6jp_chebi_relaxed.owl 0 C24H28N2O6S InChI=1S/C24H28N2O6S/c1-31-19-6-9-21(10-7-19)33(29,30)25-22-11-8-20(32-23(22)16-27)14-24(28)26-13-12-17-4-2-3-5-18(17)15-26/h2-11,20,22-23,25,27H,12-16H2,1H3/t20-,22+,23-/m0/s1 NCDVBILORYBSFZ-WWNPGLIZSA-N 472.556 472.16681 COC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)N3CCC4=CC=CC=C4C3 LINCS:LSM-30020 chebi_ontology owl:Class CHEBI:24922 biolink:NamedThing isoquinolines A class of organic heteropolycyclic compound consisting of isoquinoline and its substitution derivatives. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:114378 biolink:NamedThing 6-(4-methoxyphenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylic acid O7-ethyl ester O2-methyl ester tmp52fbn6jp_chebi_relaxed.owl 0 C20H20N2O6S InChI=1S/C20H20N2O6S/c1-5-28-19(25)16-11(2)21-20-22(15(23)10-14(29-20)18(24)27-4)17(16)12-6-8-13(26-3)9-7-12/h6-10,17H,5H2,1-4H3 MBBXYEPIGVZHCE-UHFFFAOYSA-N 416.449 416.10421 CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)OC)C(=O)C=C(S2)C(=O)OC)C LINCS:LSM-25838 chebi_ontology owl:Class CHEBI:168824 biolink:NamedThing 6-[(4,7-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-5-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid tmp52fbn6jp_chebi_relaxed.owl 6-[(4,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-5-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 0 C17H22O10 InChI=1S/C17H22O10/c1-17(2)5-7(19)10-8(3-6(18)4-9(10)27-17)25-16-13(22)11(20)12(21)14(26-16)15(23)24/h3-4,7,11-14,16,18-22H,5H2,1-2H3,(H,23,24) WUBQRXSKRKKODN-UHFFFAOYSA-N 386.353 386.12130 O1C(OC=2C=3C(O)CC(OC3C=C(O)C2)(C)C)C(O)C(O)C(O)C1C(O)=O Chemspider:74886522|HMDB:HMDB0125821 chebi_ontology owl:Class CHEBI:79844 biolink:NamedThing 17beta-Hydroxy-2alpha,17-dimethyl-4,9(11)-androstadien-3-one tmp52fbn6jp_chebi_relaxed.owl 9(11)-Dehydro-2alpha,17-dimethyltestosterone 0 C21H30O2 InChI=1S/C21H30O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h7,11,13,15,17,23H,5-6,8-10,12H2,1-4H3/t13-,15-,17+,19+,20+,21+/m1/s1 WUWUSCYXVYUKNZ-PDFVNURISA-N 314.46170 314.22458 C[C@@H]1C[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC=C23)=CC1=O KEGG:C15342 chebi_ontology owl:Class CHEBI:36834 biolink:NamedThing 3-hydroxy steroid Any hydroxy steroid carrying a hydroxy group at position 3. tmp52fbn6jp_chebi_relaxed.owl 3-hydroxy steroids chebi_ontology owl:Class CHEBI:51277 biolink:NamedThing thioester A compound of general formula RC(=O)SR'. Compare with thionoester, RC(=S)OR'. tmp52fbn6jp_chebi_relaxed.owl thiol ester|thio ester|thioesters 0 COSR2 60.07500 59.96699 [*]C(=O)S[*] 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. tmp52fbn6jp_chebi_relaxed.owl carbonyl compounds chebi_ontology owl:Class CHEBI:84819 biolink:NamedThing 1-octadecanoyl-2-[(10Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine A phosphatidylcholine 36:2 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (10Z,12Z)-octadecadienoyl respectively tmp52fbn6jp_chebi_relaxed.owl PC(18:0/18:2(10Z,12Z))|PC(18:0/18:2)|(2R)-2-[(10Z,12Z)-octadeca-10,12-dienoyloxy]-3-(octadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate 0 C44H84NO8P InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,19,21,42H,6-14,16,18,20,22-41H2,1-5H3/b17-15-,21-19-/t42-/m1/s1 GEBIVJZAMTZGNL-PQZYZDDCSA-N 786.11340 785.59346 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC\C=C/C=C\CCCCC LIPID_MAPS_instance:LMGP01010764 chebi_ontology owl:Class CHEBI:64433 biolink:NamedThing phosphatidylcholine 36:2 A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 36 carbons in total and 2 double bonds. tmp52fbn6jp_chebi_relaxed.owl PC 36:2|GPCho(36:2)|PC(36:2) 0 C44H84NO8P 786.11340 785.59346 [H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O PMID:19347970 chebi_ontology owl:Class CHEBI:36147 biolink:NamedThing oxo dicarboxylate tmp52fbn6jp_chebi_relaxed.owl oxo dicarboxylates|oxo-dicarboxylic acid dianion|oxo-dicarboxylic acid dianions 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. tmp52fbn6jp_chebi_relaxed.owl a dicarboxylate|dicarboxylic acid dianion|dicarboxylate|dicarboxylates|dicarboxylic acid dianions -2 C2O4R 88.019 87.97966 [O-]C(=O)[*]C([O-])=O CHEBI:23688|CHEBI:23689|CHEBI:38711|CHEBI:13632 chebi_ontology owl:Class CHEBI:560555 biolink:NamedThing cefditoren pivoxil The pivaloyloxymethyl ester prodrug of cefditoren. tmp52fbn6jp_chebi_relaxed.owl cefditoren pivaloyloxymethyl ester|[(2,2-dimethylpropanoyl)oxy]methyl 7beta-(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,4-didehydrocepham-4-carboxylic acid|[(2,2-dimethylpropanoyl)oxy]methyl (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate|Cefditoren pivoxil|pivaloyloxymethyl (+)-(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 0 C25H28N6O7S3 InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)/b7-6-,30-16-/t17-,21-/m1/s1 AFZFFLVORLEPPO-UVYJNCLZSA-N 620.72100 620.11816 [H][C@]12SCC(\C=C/c3scnc3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(=O)OCOC(=O)C(C)(C)C Drug_Central:534|Beilstein:4902739|DrugBank:DB01066|KEGG:D01628|CAS:117467-28-4|Wikipedia:Cefditoren_Pivoxil CHEBI:606444|CHEBI:31367 chebi_ontology owl:Class CHEBI:38418 biolink:NamedThing 1,3-thiazoles tmp52fbn6jp_chebi_relaxed.owl 1,3-thiazoles CHEBI:26949|CHEBI:38417 chebi_ontology owl:Class CHEBI:80775 biolink:NamedThing Makisterone A tmp52fbn6jp_chebi_relaxed.owl 0 C28H46O7 InChI=1S/C28H46O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,15-16,18,20-23,30-35H,7-11,13-14H2,1-6H3/t15-,16+,18+,20-,21+,22+,23-,25-,26-,27-,28-/m1/s1 IJRBORPEVKCEQD-JMQWOFAPSA-N 494.66060 494.32435 C[C@H](C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)O KEGG:C16874|CAS:20137-14-8 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. tmp52fbn6jp_chebi_relaxed.owl a steroid|Steroid|steroids 0 C19H31R 259.450 259.24258 C12C(C3C(C(CC3)*)(C)CC1)CCC4C2(CCCC4)C KEGG:C00377|MetaCyc:Steroids CHEBI:13687|CHEBI:26768|CHEBI:9263 chebi_ontology owl:Class CHEBI:91367 biolink:NamedThing AZD-1152 A member of the of quinazolines that is 4-aminoquinazolin-7-ol in which the amino group at position 4 has been substituted by a 5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl group, while the hydroxy group at position 7 has been converted into the corresponding 3-[ethyl(2-hydroxyethyl)aminopropyl ether. tmp52fbn6jp_chebi_relaxed.owl AZD1152|2-{3-[(7-{3-[ethyl(2-hydroxyethyl)amino]propoxy}quinazolin-4-yl)amino]-1H-pyrazol-5-yl}-N-(3-fluorophenyl)acetamide|AZD-2811 0 C26H30FN7O3 InChI=1S/C26H30FN7O3/c1-2-34(10-11-35)9-4-12-37-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(36)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17,35H,2,4,9-12,15H2,1H3,(H,30,36)(H2,28,29,31,32,33) QYZOGCMHVIGURT-UHFFFAOYSA-N 507.570 507.23942 CCN(CCO)CCCOC1=CC2=C(C=C1)C(NC1=NNC(CC(=O)NC3=CC(F)=CC=C3)=C1)=NC=N2 PMID:28639950|PMID:20159992|LINCS:LSM-1067|PMID:30051358|PMID:29197031|PMID:25752998|PMID:25277659|CAS:722544-51-6|PMID:18367484 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. tmp52fbn6jp_chebi_relaxed.owl tertiary amino compounds chebi_ontology owl:Class CHEBI:5956 biolink:NamedThing ipratropium tmp52fbn6jp_chebi_relaxed.owl Ipratropium|(3-endo,8-syn)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octane +1 C20H30NO3 InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18+,19?,21+ OEXHQOGQTVQTAT-JRNQLAHRSA-N 332.45714 332.22202 [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C Beilstein:5881723|CAS:60205-81-4|Beilstein:10733804|KEGG:C07052 chebi_ontology owl:Class CHEBI:36243 biolink:NamedThing propanoate ester Any carboxylic ester where the carboxylic acid component is propionic acid. tmp52fbn6jp_chebi_relaxed.owl propanoate ester|propanoate esters|a propanoate ester 0 C3H5O2R 73.071 73.02895 C(CC)(=O)O* chebi_ontology owl:Class CHEBI:47820 biolink:NamedThing (1S)-1-hydroxy-23-oxo-24,25,26,27-tetranorcalciol tmp52fbn6jp_chebi_relaxed.owl tetranor-23-oxo-1alpha(OH)D3|(1S,3R,5Z,7E)-1,3-dihydroxy-24-nor-9,10-secochola-5,7,10(19)-trien-23-al|24,25,26,27-tetranor-23-oxo-1alpha-hydroxyvitamin B3|24,25,26,27-tetranor-23-oxo-1alpha-hydroxycholecalciferol|(1S)-1-hydroxy-23-oxo-24,25,26,27-tetranorcalciol 0 C23H34O3 InChI=1S/C23H34O3/c1-15(10-12-24)20-8-9-21-17(5-4-11-23(20,21)3)6-7-18-13-19(25)14-22(26)16(18)2/h6-7,12,15,19-22,25-26H,2,4-5,8-11,13-14H2,1,3H3/b17-6+,18-7-/t15-,19-,20-,21+,22+,23-/m1/s1 AOVGFTJYESGAEA-NKLFQLIUSA-N 358.51426 358.25079 [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC=O Beilstein:8806414 chebi_ontology owl:Class CHEBI:47806 biolink:NamedThing oxocalciol tmp52fbn6jp_chebi_relaxed.owl oxocholecalciferol|oxocalciol|oxocholecalciferols|oxocalciols chebi_ontology owl:Class CHEBI:168879 biolink:NamedThing Bis(2-methylpropanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene tmp52fbn6jp_chebi_relaxed.owl [2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate 0 C18H24O5 InChI=1S/C18H24O5/c1-11(2)16(19)21-9-18(10-22-18)14-7-6-13(5)8-15(14)23-17(20)12(3)4/h6-8,11-12H,9-10H2,1-5H3 OLARKEMZPWGFJU-UHFFFAOYSA-N 320.385 320.16237 O1C(C1)(C2=C(OC(=O)C(C)C)C=C(C=C2)C)COC(=O)C(C)C HMDB:HMDB0032698|Chemspider:9647499 chebi_ontology owl:Class CHEBI:36054 biolink:NamedThing benzoate ester Esters of benzoic acid or substituted benzoic acids. tmp52fbn6jp_chebi_relaxed.owl benzoate esters|benzoate ester|benzoic acid esters chebi_ontology owl:Class CHEBI:75353 biolink:NamedThing tricin 7-O-[sinapoyl]-glucoside A glycosyloxyflavone that is tricin 7-O-glucoside with the hydroxy group on the glycosyl ring at position 6 replaced with a sinapoyl moiety. tmp52fbn6jp_chebi_relaxed.owl 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-D-glucopyranoside 0 C34H34O16 InChI=1S/C34H34O16/c1-43-22-7-15(8-23(44-2)29(22)38)5-6-27(37)47-14-26-31(40)32(41)33(42)34(50-26)48-17-11-18(35)28-19(36)13-20(49-21(28)12-17)16-9-24(45-3)30(39)25(10-16)46-4/h5-13,26,31-35,38-42H,14H2,1-4H3/b6-5+/t26-,31-,32+,33-,34?/m1/s1 XVUNCAZNCGHDHS-XICCDIAPSA-N 698.62420 698.18469 COc1cc(\C=C\C(=O)OC[C@H]2OC(Oc3cc(O)c4c(c3)oc(cc4=O)-c3cc(OC)c(O)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O chebi_ontology owl:Class CHEBI:38686 biolink:NamedThing dihydroxyflavone Any hydroxyflavone in which two ring hydrogens are replaced by hydroxy substituents. tmp52fbn6jp_chebi_relaxed.owl dihydroxyflavones CHEBI:23779|CHEBI:25390 chebi_ontology owl:Class CHEBI:65839 biolink:NamedThing emarginatine B A sesquiterpene alkaloid that is a macrolide incorporating a substituted dihydroagarofuran and a pyrindine ring. Isolated from Maytenus emarginata, it exhibits cytotoxicity against human KB cells. tmp52fbn6jp_chebi_relaxed.owl (8beta)-8-(acetyloxy)-9-O-benzoyl-2-O-9-O-dideacetyl-8-deoxo-2-O-[(1,6-dihydro-1-methyl-6-oxo-3-pyridinyl)carbony]levonine 0 C48H52N2O19 InChI=1S/C48H52N2O19/c1-23-24(2)41(56)67-38-36(66-43(58)30-17-18-32(55)50(9)20-30)40(65-28(6)54)47(22-61-25(3)51)39(68-42(57)29-14-11-10-12-15-29)35(63-26(4)52)33-37(64-27(5)53)48(47,46(38,8)60)69-45(33,7)21-62-44(59)31-16-13-19-49-34(23)31/h10-20,23-24,33,35-40,60H,21-22H2,1-9H3/t23-,24+,33-,35+,36+,37-,38+,39-,40+,45+,46+,47+,48+/m1/s1 OIYGAGDGUHYHMX-WFSDONNESA-N 960.92850 960.31643 [H]C1OC(=O)c2cccnc2[C@H](C)[C@]([H])(C)C(=O)O[C@@]2([H])[C@H](OC(=O)c3ccc(=O)n(C)c3)[C@H](OC(C)=O)[C@]3(COC(C)=O)[C@H](OC(=O)c4ccccc4)[C@@H](OC(C)=O)[C@]4([H])[C@@H](OC(C)=O)[C@]3(O[C@@]14C)[C@@]2(C)O PMID:2380715|CAS:128718-53-6|Reaxys:6681172 chebi_ontology owl:Class CHEBI:26416 biolink:NamedThing pyridine alkaloid tmp52fbn6jp_chebi_relaxed.owl pyridine alkaloids chebi_ontology owl:Class CHEBI:162107 biolink:NamedThing Gln-Glu-Gln tmp52fbn6jp_chebi_relaxed.owl (2S)-5-amino-2-[[(2S)-4-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]butanoyl]amino]-5-oxopentanoic acid 0 C15H25N5O8 InChI=1S/C15H25N5O8/c16-7(1-4-10(17)21)13(25)19-8(3-6-12(23)24)14(26)20-9(15(27)28)2-5-11(18)22/h7-9H,1-6,16H2,(H2,17,21)(H2,18,22)(H,19,25)(H,20,26)(H,23,24)(H,27,28)/t7-,8-,9-/m0/s1 ZQPOVSJFBBETHQ-CIUDSAMLSA-N 403.392 403.17031 O=C(N[C@@H](CCC(=O)N)C(O)=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)N)CCC(O)=O chebi_ontology owl:Class CHEBI:52423 biolink:NamedThing (S)-3-hydroxyhexacosanoic acid tmp52fbn6jp_chebi_relaxed.owl (3S)-3-hydroxyhexacosanoic acid 0 C26H52O3 InChI=1S/C26H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)24-26(28)29/h25,27H,2-24H2,1H3,(H,28,29)/t25-/m0/s1 SEVRYJMBCDYSHN-VWLOTQADSA-N 412.68930 412.39165 CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)CC(O)=O chebi_ontology owl:Class CHEBI:52422 biolink:NamedThing 3-hydroxyhexacosanoic acid A 3-hydroxy fatty acid that is hexacosanoic (cerotic) acid substituted at position 3 by a hydroxy group; a component of bacterial lipopolysaccharides. tmp52fbn6jp_chebi_relaxed.owl 3-OH 26:0|3-hydroxyhexacosanoic acid|3-OH C26:0|3-hydroxycerotic acid|beta-hydroxyhexacosanoic acid|beta-hydroxycerotic acid 0 C26H52O3 InChI=1S/C26H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)24-26(28)29/h25,27H,2-24H2,1H3,(H,28,29) SEVRYJMBCDYSHN-UHFFFAOYSA-N 412.68930 412.39165 CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)=O PMID:14766898|Beilstein:3971502 chebi_ontology owl:Class CHEBI:153811 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,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-3-[(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-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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]oxymethyl]-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide tmp52fbn6jp_chebi_relaxed.owl Man(a1-2)Man(a1-2)Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-6)]Man(a1-6)[Man(a1-3)]Man(b1-4)GlcNAc(b1-4)GlcNAc|WURCS=2.0/4,11,10/[a2122h-1x_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-2-3-4-4-4-4-4-4-4-4/a4-b1_b4-c1_c3-d1_c6-e1_e3-f1_e6-k1_f2-g1_g2-h1_h2-i1_i2-j1|alpha-D-manno-hexopyranosyl-(1->2)-alpha-D-manno-hexopyranosyl-(1->2)-alpha-D-manno-hexopyranosyl-(1->2)-alpha-D-manno-hexopyranosyl-(1->2)-alpha-D-manno-hexopyranosyl-(1->3)-[alpha-D-manno-hexopyranosyl-(1->6)]-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)-2-acetamido-2-deoxy-D-gluco-hexopyranose 0 C70H118N2O56 InChI=1S/C70H118N2O56/c1-14(82)71-27-38(93)52(23(10-80)110-60(27)107)121-61-28(72-15(2)83)39(94)53(24(11-81)118-61)122-66-51(106)55(123-64-48(103)41(96)30(85)17(4-74)112-64)37(92)26(120-66)13-109-63-50(105)54(36(91)25(119-63)12-108-62-47(102)40(95)29(84)16(3-73)111-62)124-67-57(44(99)33(88)19(6-76)114-67)126-69-59(46(101)35(90)21(8-78)116-69)128-70-58(45(100)34(89)22(9-79)117-70)127-68-56(43(98)32(87)20(7-77)115-68)125-65-49(104)42(97)31(86)18(5-75)113-65/h16-70,73-81,84-107H,3-13H2,1-2H3,(H,71,82)(H,72,83)/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+,55+,56+,57+,58+,59+,60?,61+,62+,63+,64-,65-,66+,67-,68-,69-,70-/m1/s1 WDNSYSHJKUOBIR-YSOYRMIZSA-N 1883.672 1882.64472 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)CO)[C@@H]3O)CO[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[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O[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)CO)CO)[C@@H]5O)CO[C@H]%11O[C@@H]([C@@H](O)[C@H](O)[C@@H]%11O)CO GlyGen:G74673OI|GlyTouCan:G74673OI 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. tmp52fbn6jp_chebi_relaxed.owl Glycan|Polysaccharide|glycans|polysaccharides|Glykane|polisacaridos|polisacarido|Glykan|Glycane KEGG:C00420 CHEBI:14864|CHEBI:8322|CHEBI:26205 chebi_ontology owl:Class CHEBI:162462 biolink:NamedThing Gln-Ser-Cys tmp52fbn6jp_chebi_relaxed.owl (2R)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulanylpropanoic acid 0 C11H20N4O6S InChI=1S/C11H20N4O6S/c12-5(1-2-8(13)17)9(18)14-6(3-16)10(19)15-7(4-22)11(20)21/h5-7,16,22H,1-4,12H2,(H2,13,17)(H,14,18)(H,15,19)(H,20,21)/t5-,6-,7-/m0/s1 MFHVAWMMKZBSRQ-ACZMJKKPSA-N 336.360 336.11036 SC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)N)CO)C(O)=O chebi_ontology owl:Class CHEBI:148061 biolink:NamedThing L-altrofuranose The furanose form of L-altrose. tmp52fbn6jp_chebi_relaxed.owl L-altro-hexofuranose|Altf|WURCS=2.0/1,1,0/[a2111h-1x_1-4]/1/|L-altrofuranose|(3R,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol 0 C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5-,6?/m0/s1 AVVWPBAENSWJCB-DHVFOXMCSA-N 180.156 180.06339 O1[C@H]([C@H](O)[C@@H](O)C1O)[C@@H](O)CO GlyGen:G18982ND|GlyTouCan:G18982ND chebi_ontology owl:Class CHEBI:149543 biolink:NamedThing L-altrose An altrose that has L- configuration. tmp52fbn6jp_chebi_relaxed.owl 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. tmp52fbn6jp_chebi_relaxed.owl betaenone A|(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 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 Wikipedia:Betaenone_A|PMID:25530455|PMID:31553484|CAS:85269-22-3 chebi_ontology owl:Class CHEBI:145078 biolink:NamedThing 3-oxo aldehyde Any aldehyde having an oxo substituent at the 3-position. tmp52fbn6jp_chebi_relaxed.owl 3-oxo-aldehydes|3-oxo-aldehyde|beta-oxo-aldehydes|beta-oxo-aldehyde|3-oxoaldehyde|3-oxo aldehydes 0 C3H3O2R 71.055 71.01330 C(CC(=O)[H])(=O)* chebi_ontology owl:Class CHEBI:33165 biolink:NamedThing octacene tmp52fbn6jp_chebi_relaxed.owl octacene 0 C34H20 InChI=1S/C34H20/c1-2-6-22-10-26-14-30-18-34-20-32-16-28-12-24-8-4-3-7-23(24)11-27(28)15-31(32)19-33(34)17-29(30)13-25(26)9-21(22)5-1/h1-20H PFTXKXWAXWAZBP-UHFFFAOYSA-N 428.52260 428.15650 c1ccc2cc3cc4cc5cc6cc7cc8ccccc8cc7cc6cc5cc4cc3cc2c1 chebi_ontology owl:Class CHEBI:35297 biolink:NamedThing acene A polycyclic aromatic hydrocarbon consisting of fused benzene rings in a rectilinear arrangement. tmp52fbn6jp_chebi_relaxed.owl acene|Acen|Azen|acenes|polyacenes 0 C10H8.(C4H2)n Wikipedia:Acene chebi_ontology owl:Class CHEBI:28277 biolink:NamedThing brassinolide tmp52fbn6jp_chebi_relaxed.owl (22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-6,7-seco-5alpha-campestano-6,7-lactone|(22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-7a-homo-7-oxa-5alpha-campestan-6-one|Brassinolide|brassinolide 0 C28H48O6 InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1 IXVMHGVQKLDRKH-KNBKMWSGSA-N 480.67712 480.34509 [H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C KNApSAcK:C00000176|Beilstein:3633298|CAS:72962-43-7|BPDB:1724|LIPID_MAPS_instance:LMST01140001|KEGG:C08814 CHEBI:3169|CHEBI:22920 chebi_ontology owl:Class CHEBI:36835 biolink:NamedThing 3alpha-hydroxy steroid A 3-hydroxy steroid in which the 3-hydroxy substituent is in the alpha-position. tmp52fbn6jp_chebi_relaxed.owl a 3alpha-hydroxysteroid|3alpha-hydroxysteroid|3alpha-hydroxysteroids|3alpha-hydroxy steroids 0 C19H31OR 275.450 275.23749 C12C(C3C(C(CC3)*)(C)CC1)CCC4C2(CC[C@H](C4)O)C PMID:11514561|MetaCyc:3-alpha-Hydroxysteroids CHEBI:71194 chebi_ontology owl:Class CHEBI:153064 biolink:NamedThing N-acetyl-D-6-sulfogalactosamine(4-) tmp52fbn6jp_chebi_relaxed.owl N-acetyl-D-6-sulfogalactosamine -1 C8H14NO9S InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/p-1/t4-,5-,6+,7-,8?/m1/s1 WJFVEEAIYIOATH-KEWYIRBNSA-M 300.260 300.03948 O[C@@H]1[C@H](C(O[C@@H]([C@@H]1O)COS([O-])(=O)=O)O)NC(C)=O PMID:11707436 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. tmp52fbn6jp_chebi_relaxed.owl Monocarboxylate|a monocarboxylate|monocarboxylic acid anions|Carboxylate|monocarboxylates -1 CO2R 44.01000 43.98983 [O-]C([*])=O KEGG:C00060 CHEBI:13657|CHEBI:3407|CHEBI:25382 chebi_ontology owl:Class CHEBI:1729 biolink:NamedThing 4'-demethyldeoxypodophyllotoxin A member of the class of furonaphthodioxoles that is (5R,5aR,8aR)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one substituted at position 5 by a 4-hydroxy-3,5-dimethoxyphenyl group. tmp52fbn6jp_chebi_relaxed.owl 4'-desmethyldesoxypodophyllotoxin|A 80198|(-)-4'-demethyldeoxypodophyllotoxin|(-)-4'-desmethyl-deoxypodophyllotoxin|(5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one 0 C21H20O7 InChI=1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3/t12-,18+,19-/m0/s1 RFDMNXDDRXVJTM-RQUSPXKASA-N 384.380 384.12090 [C@H]1(C2=C(C[C@@]3([C@@]1(C(OC3)=O)[H])[H])C=C4OCOC4=C2)C5=CC(=C(C(=C5)OC)O)OC PMID:17256902|PMID:11800394|PMID:17340533|PMID:10680579|CAS:3590-93-0|PMID:853371|MetaCyc:CPD-18756|CBA:344537|KNApSAcK:C00002594|Reaxys:1356937|PMID:8709118|PMID:21676247|KEGG:C10552|Patent:CN101647842|CBA:296709|PMID:12873481 chebi_ontology owl:Class CHEBI:37581 biolink:NamedThing gamma-lactone A lactone having a five-membered lactone ring. tmp52fbn6jp_chebi_relaxed.owl a 1,4-lactone|gamma-lactonas|1,4-Lactone|gamma-lactona|butyrolactones|1,4-lactones|gamma-lactones|gamma-Laktone 0 C4H3O2R3 83.066 83.01330 O1C(C(C(C1=O)*)*)* PMID:18789684 CHEBI:541|CHEBI:18937|CHEBI:22971|CHEBI:13194 chebi_ontology owl:Class CHEBI:104667 biolink:NamedThing N-[(3S,9S,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]benzenesulfonamide tmp52fbn6jp_chebi_relaxed.owl 0 C28H41N3O6S InChI=1S/C28H41N3O6S/c1-20-18-31(21(2)19-32)28(33)25-16-23(30-38(34,35)24-11-6-5-7-12-24)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-29-4/h5-7,11-14,16,20-22,27,29-30,32H,8-10,15,17-19H2,1-4H3/t20-,21+,22+,27-/m1/s1 JLURSCHFCUHCJF-VZUSRKGYSA-N 547.709 547.27161 C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CNC LINCS:LSM-16030 chebi_ontology owl:Class CHEBI:136899 biolink:NamedThing chenodeoxycholic acid 24-O-(beta-D-glucuronide)(1-) A steroid glucuronide anion that is the conjugate base of chenodeoxycholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl CDCA-24G(1-)|chenodeoxycholoyl-24-O-(beta-D-glucuronate)|1-O-(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)-beta-D-glucopyranuronate|1-O-[(3alpha,5beta,7alpha)-3,7-dihydroxy-24-oxocholan-24-yl]-beta-D-glucopyranuronate -1 C30H47O10 InChI=1S/C30H48O10/c1-14(4-7-21(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(31)12-15(29)13-20(22)32/h14-20,22-26,28,31-32,34-36H,4-13H2,1-3H3,(H,37,38)/p-1/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1 ZTJBLIAPAIPNJE-BWGRGVIUSA-M 567.689 567.31747 C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)=O)C)[H])[H])C)[H])C PMID:23756265 chebi_ontology owl:Class CHEBI:170037 biolink:NamedThing N1-(5-oxo-5,6,7,8-tetrahydronaphthalen-2-yl)acetamide tmp52fbn6jp_chebi_relaxed.owl N-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)acetamide 0 C12H13NO2 InChI=1S/C12H13NO2/c1-8(14)13-10-5-6-11-9(7-10)3-2-4-12(11)15/h5-7H,2-4H2,1H3,(H,13,14) WEBCZGJWXXPNHB-UHFFFAOYSA-N 203.241 203.09463 O=C1CCCC2=C1C=CC(NC(=O)C)=C2 Chemspider:2060406|PDBeChem:ZHA chebi_ontology owl:Class CHEBI:36786 biolink:NamedThing tetralins Compounds containing a tetralin skeleton. tmp52fbn6jp_chebi_relaxed.owl 1,2,3,4-tetrahydronaphthalenes chebi_ontology owl:Class CHEBI:93466 biolink:NamedThing 1-(3,5-dimethyl-1-phenyl-4-pyrazolyl)-N-[4-(phenylmethyl)-1-piperazinyl]methanimine tmp52fbn6jp_chebi_relaxed.owl 0 C23H27N5 InChI=1S/C23H27N5/c1-19-23(20(2)28(25-19)22-11-7-4-8-12-22)17-24-27-15-13-26(14-16-27)18-21-9-5-3-6-10-21/h3-12,17H,13-16,18H2,1-2H3 FOORCIAZMIWALX-UHFFFAOYSA-N 373.495 373.22665 CC1=C(C(=NN1C2=CC=CC=C2)C)C=NN3CCN(CC3)CC4=CC=CC=C4 LINCS:LSM-3880 chebi_ontology owl:Class CHEBI:157877 biolink:NamedThing N-gamma-Glutamylmethionine tmp52fbn6jp_chebi_relaxed.owl 2-amino-5-[(1-carboxy-3-methylsulanylpropyl)amino]-5-oxopentanoic acid 0 C10H18N2O5S InChI=1S/C10H18N2O5S/c1-18-5-4-7(10(16)17)12-8(13)3-2-6(11)9(14)15/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17) RQNSKRXMANOPQY-UHFFFAOYSA-N 278.320 278.09364 S(CCC(NC(=O)CCC(N)C(O)=O)C(O)=O)C Chemspider:13512615|HMDB:HMDB0034367 chebi_ontology owl:Class CHEBI:65452 biolink:NamedThing aspergillide C A macrolide that is 4,15-dioxabicyclo[9.3.1]pentadeca-9,12-dien-3-one substituted by a hydroxy group at position 14 and a methyl group at position 5 (the 1S,5S,9E,11R,14S stereoisomer). It is isolated from the marine-derived fungus Aspergillus ostianus and exhibits cytotoxic activity against mouse lymphocytic leukemia cells (L1210). tmp52fbn6jp_chebi_relaxed.owl (1S,5S,9E,11S,14S)-14-hydroxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-9,12-dien-3-one|(+)-asperigillide C 0 C14H20O4 InChI=1S/C14H20O4/c1-10-5-3-2-4-6-11-7-8-12(15)13(18-11)9-14(16)17-10/h4,6-8,10-13,15H,2-3,5,9H2,1H3/b6-4+/t10-,11-,12-,13-/m0/s1 LXBFWPWKVZPNRA-NPZYAQMBSA-N 252.30620 252.13616 [H][C@@]12CC(=O)O[C@@H](C)CCC\C=C\[C@]([H])(O1)C=C[C@@H]2O PMID:19817392|PMID:19661704|PMID:21629897|Reaxys:15805982|PMID:19128025|PMID:18078344 chebi_ontology owl:Class CHEBI:35990 biolink:NamedThing bridged compound A polycyclic compound in which two rings have two or more atoms in common. tmp52fbn6jp_chebi_relaxed.owl bridged compounds chebi_ontology owl:Class CHEBI:181805 biolink:NamedThing Anguidine tmp52fbn6jp_chebi_relaxed.owl (11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl)methyl acetate 0 C19H26O7 InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3 AUGQEEXBDZWUJY-UHFFFAOYSA-N 366.410 366.16785 O1C2(C3(C4(C(OC2C(O)C3OC(=O)C)C=C(CC4)C)COC(=O)C)C)C1 HMDB:HMDB0035104|KEGG:C09662|Chemspider:373646 chebi_ontology owl:Class CHEBI:55517 biolink:NamedThing trichothecene Any one of a large family of chemically related mycotoxins with a structure based on a sesquiterpene skeleton. The most important structural features causing the biological activities of trichothecenes are a 12,13-epoxy ring, the presence of hydroxy or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain. tmp52fbn6jp_chebi_relaxed.owl trichothecenes 0 C15H17O2R5 229.29430 229.12285 [H][C@]12O[C@]3([H])[C@H]([*])[C@@H]([*])[C@@](C)(C33CO3)C1(C[*])C([*])C([*])C(C)=C2 chebi_ontology owl:Class CHEBI:129369 biolink:NamedThing LSM-40920 tmp52fbn6jp_chebi_relaxed.owl 0 C24H28N2O4S InChI=1S/C24H28N2O4S/c1-3-22(28)26-21(15-27)23(24(26)16-25(17-24)31(2,29)30)20-13-11-19(12-14-20)10-9-18-7-5-4-6-8-18/h4-14,21,23,27H,3,15-17H2,1-2H3/t21-,23-/m1/s1 YDJCYRFUPYUWQG-FYYLOGMGSA-N 440.557 440.17698 CCC(=O)N1[C@@H]([C@H](C12CN(C2)S(=O)(=O)C)C3=CC=C(C=C3)C=CC4=CC=CC=C4)CO LINCS:LSM-40920 chebi_ontology owl:Class CHEBI:26776 biolink:NamedThing stilbenoid Any olefinic compound characterised by a 1,2-diphenylethylene backbone. tmp52fbn6jp_chebi_relaxed.owl stilbenoids|stilbenes chebi_ontology owl:Class CHEBI:27762 biolink:NamedThing 3-hydroxypropanoyl-CoA tmp52fbn6jp_chebi_relaxed.owl 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}|3-Hydroxypropionyl coenzyme A|3-Hydroxypropanoyl-CoA|beta-Hydroxypropionyl-CoA|3-Hydroxypropionyl-CoA|3-Hydroxypropanoyl coenzymeA 0 C24H40N7O18P3S InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t13-,17-,18-,19+,23-/m1/s1 BERBFZCUSMQABM-IEXPHMLFSA-N 839.59806 839.13634 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)CCO KEGG:C05668 CHEBI:20080|CHEBI:1554 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. tmp52fbn6jp_chebi_relaxed.owl beta-hydroxy fatty acyl-CoAs|beta-hydroxy fatty acyl-coenzyme A|3-hydroxy fatty acyl coenzyme A|beta-hydroxy fatty acyl-CoA|3-hydroxy fatty acyl CoA|3-hydroxy fatty acyl CoAs|3-hydroxy fatty acyl coenzyme As|3-hydroxyacyl-CoAs|beta-hydroxy fatty acyl-coenzyme As|beta-hydroxyacyl-coenzyme A|beta-hydroxyacyl-CoA|beta-hydroxyacyl-coenzyme As|beta-hydroxyacyl-CoAs 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:21502722|PMID:1778900|PMID:7552767|PMID:12106015|PMID:20670938|PMID:20923481|PMID:20583174 chebi_ontology owl:Class CHEBI:76150 biolink:NamedThing (R)-2-hydroxy-alpha-linolenate A hydroxy fatty acid anion that is the conjugate base of (R)-2-hydroxy-alpha-linolenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl (R)-2-hydroxy-(9Z,12Z,15Z)-octadecatrienoate(1-)|(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoate|(R)-2-hydroxy-(9Z,12Z,15Z)-octadecatrienoate -1 C18H29O3 InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h3-4,6-7,9-10,17,19H,2,5,8,11-16H2,1H3,(H,20,21)/p-1/b4-3-,7-6-,10-9-/t17-/m1/s1 JQXGCBKGIBTCHY-KITAFTRQSA-M 293.42110 293.21222 CC\C=C/C\C=C/C\C=C/CCCCCC[C@@H](O)C([O-])=O chebi_ontology owl:Class CHEBI:131871 biolink:NamedThing hydroxy polyunsaturated fatty acid anion Any polyunsaturated fatty acid anion carrying one or more hydroxy substituents. tmp52fbn6jp_chebi_relaxed.owl a hydroxy polyunsaturated fatty acid|hydroxy polyunsaturated fatty acid anions|hydroxy PUFA -1 CHO3R 61.017 60.99257 O*C([O-])=O chebi_ontology owl:Class CHEBI:130413 biolink:NamedThing (1R,2aR,8bR)-1-(hydroxymethyl)-4-methyl-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C16H23N3O2 InChI=1S/C16H23N3O2/c1-10(2)17-16(21)19-13-8-18(3)12-7-5-4-6-11(12)15(13)14(19)9-20/h4-7,10,13-15,20H,8-9H2,1-3H3,(H,17,21)/t13-,14-,15+/m0/s1 QBCXEZHQPAEOAK-SOUVJXGZSA-N 289.373 289.17903 CC(C)NC(=O)N1[C@H]2CN(C3=CC=CC=C3[C@H]2[C@@H]1CO)C LINCS:LSM-41962 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. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:33561 biolink:NamedThing d-block element atom tmp52fbn6jp_chebi_relaxed.owl d-block element|d-block elements chebi_ontology owl:Class CHEBI:27081 biolink:NamedThing transition element atom An element whose atom has an incomplete d sub-shell, or which can give rise to cations with an incomplete d sub-shell. tmp52fbn6jp_chebi_relaxed.owl metaux de transition|metal de transition|metal de transicion|transition elements|transition element|Uebergangsmetalle|metales de transicion|transition metals|Uebergangselement|transition metal chebi_ontology owl:Class CHEBI:119440 biolink:NamedThing LSM-30889 tmp52fbn6jp_chebi_relaxed.owl 0 C30H34N2O4 InChI=1S/C30H34N2O4/c1-21-17-32(22(2)19-33)30(35)27-16-10-9-15-26(27)25-14-8-7-13-24(25)20-36-28(21)18-31(3)29(34)23-11-5-4-6-12-23/h4-16,21-22,28,33H,17-20H2,1-3H3/t21-,22+,28+/m0/s1 QXIWLMKZHSHPSY-PFPZSTESSA-N 486.603 486.25186 C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=CC=CC=C4)[C@H](C)CO LINCS:LSM-30889 chebi_ontology owl:Class CHEBI:129198 biolink:NamedThing 1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(2-pyridinyl)ethanone tmp52fbn6jp_chebi_relaxed.owl 0 C28H35N3O2 InChI=1S/C28H35N3O2/c1-21(2)8-7-9-22-11-13-23(14-12-22)28-25-19-30(16-5-6-17-31(25)26(28)20-32)27(33)18-24-10-3-4-15-29-24/h3-4,10-15,21,25-26,28,32H,5-6,8,16-20H2,1-2H3/t25-,26-,28+/m0/s1 XSUKZVLFZXUSSS-UNCTUWKVSA-N 445.597 445.27293 CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)CC4=CC=CC=N4 LINCS:LSM-40749 chebi_ontology owl:Class CHEBI:20674 biolink:NamedThing 5beta-pregnane tmp52fbn6jp_chebi_relaxed.owl 5beta-pregnane 0 C21H36 InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16-,17-,18-,19-,20-,21+/m0/s1 JWMFYGXQPXQEEM-NUNROCCHSA-N 288.51054 288.28170 [H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C CAS:481-26-5|KEGG:C01523|Beilstein:2502008 chebi_ontology owl:Class CHEBI:61313 biolink:NamedThing C21-steroid A steroid that has a structure based on a 21-carbon (pregnane) skeleton. Note that individual examples may have ring substituents at other positions and/or contain double bonds, aromatic A-rings, expanded/contracted rings etc., so the formula and mass may vary from that given for the generic structure. tmp52fbn6jp_chebi_relaxed.owl a C21-steroid 0 C21H36 InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3 JWMFYGXQPXQEEM-UHFFFAOYSA-N 288.511 288.28170 C1CCCC2C1(C3C(CC2)C4C(CC3)(C(CC4)CC)C)C chebi_ontology owl:Class CHEBI:73463 biolink:NamedThing Gln-Leu-Leu-Pro A tetrapeptide composed of L-glutamine, two L-leucine units and L-proline joined in sequence by peptide linkages. tmp52fbn6jp_chebi_relaxed.owl L-glutaminyl-L-leucyl-L-leucyl-L-proline|Q-L-L-P|L-Gln-L-Leu-L-Leu-L-Pro|QLLP 0 C22H39N5O6 InChI=1S/C22H39N5O6/c1-12(2)10-15(25-19(29)14(23)7-8-18(24)28)20(30)26-16(11-13(3)4)21(31)27-9-5-6-17(27)22(32)33/h12-17H,5-11,23H2,1-4H3,(H2,24,28)(H,25,29)(H,26,30)(H,32,33)/t14-,15-,16-,17-/m0/s1 OAOOXBSVCJEIFY-QAETUUGQSA-N 469.57500 469.29003 CC(C)C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(O)=O chebi_ontology owl:Class CHEBI:48030 biolink:NamedThing tetrapeptide Any molecule that contains four amino-acid residues connected by peptide linkages. tmp52fbn6jp_chebi_relaxed.owl Tetrapeptide|tetrapeptides KEGG:C01960 CHEBI:9500|CHEBI:26931 chebi_ontology owl:Class CHEBI:168159 biolink:NamedThing Nemotinic acid tmp52fbn6jp_chebi_relaxed.owl 0 C11H10O3 InChI=1S/C11H10O3/c1-2-3-4-5-6-7-10(12)8-9-11(13)14/h1,5,7,10,12H,8-9H2,(H,13,14) DOCWUDHOAPAYAN-UHFFFAOYSA-N 190.198 190.06299 OC(CCC(O)=O)C=C=CC#CC#C Chemspider:2299561|CAS:539-98-0 chebi_ontology owl:Class CHEBI:129942 biolink:NamedThing (8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-[2-(2-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C30H32N4O3 InChI=1S/C30H32N4O3/c1-37-26-15-13-25(14-16-26)32-30(36)33-18-4-5-19-34-27(20-33)29(28(34)21-35)23-10-7-22(8-11-23)9-12-24-6-2-3-17-31-24/h2-3,6-8,10-11,13-17,27-29,35H,4-5,18-21H2,1H3,(H,32,36)/t27-,28-,29+/m0/s1 JZVJKTROXVJFEH-YTCPBCGMSA-N 496.601 496.24744 COC1=CC=C(C=C1)NC(=O)N2CCCCN3[C@@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C#CC5=CC=CC=N5 LINCS:LSM-41493 chebi_ontology owl:Class CHEBI:86053 biolink:NamedThing 18-hydroxyoleoyl-CoA An omega-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 18-hydroxyoleic acid. tmp52fbn6jp_chebi_relaxed.owl (9Z)-18-hydroxyoctadecenoyl-coenzyme A|(9Z)-18-hydroxyoctadec-9-enoyl-CoA|(9Z)-18-hydroxyoctadecenoyl-CoA|18-hydroxyoleoyl-coenzyme A|(9Z)-18-hydroxyoctadec-9-enoyl-coenzyme A|3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(9Z)-18-hydroxyoctadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} 0 C39H68N7O18P3S InChI=1S/C39H68N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h3-4,26-28,32-34,38,47,50-51H,5-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b4-3-/t28-,32-,33-,34+,38-/m1/s1 MQACSUXWIYYZAK-UTNXWDCOSA-N 1047.98000 1047.35544 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)CCCCCCC\C=C/CCCCCCCCO MetaCyc:CPD-17370 chebi_ontology owl:Class CHEBI:139575 biolink:NamedThing monounsaturated fatty acyl-CoA Any unsaturated fatty acyl-CoA in which the fatty acyl chain contains one carbon-carbon double bond. tmp52fbn6jp_chebi_relaxed.owl monounsaturated fatty acyl-Coenzyme A|monounsaturated fatty acyl-CoAs PMID:3382682|PMID:17277381 chebi_ontology owl:Class CHEBI:66234 biolink:NamedThing TMC-1A A polyene antibiotic that is 2-amino-4,5-dihydroxycyclohex-2-en-1-one in which the hydrogen at position 4 is replaced by a by an all-E-6-carboxyhexa-1,3,5-trien-1-yl group; in which the amino group has been acylated by a (2E)-2,4-dimethyloct-2-enoyl group; and in which the carboxy group of the resulting carboxylic acid has been condensed with the amino group of 2-amino-3-hydroxycyclopent-2-en-1-one to give the corresponding carboxamide. TMC-1A is an antitumour antibiotic isolated from Streptomyces sp. A-230. tmp52fbn6jp_chebi_relaxed.owl (2E)-N-[(3S,4R)-3,4-dihydroxy-3-{(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)amino]-7-oxohepta-1,3,5-trien-1-yl}-6-oxocyclohex-1-en-1-yl]-2,4-dimethyloct-2-enamide 0 C28H36N2O7 InChI=1S/C28H36N2O7/c1-4-5-10-18(2)15-19(3)27(36)29-20-17-28(37,24(34)16-23(20)33)14-9-7-6-8-11-25(35)30-26-21(31)12-13-22(26)32/h6-9,11,14-15,17-18,24,31,34,37H,4-5,10,12-13,16H2,1-3H3,(H,29,36)(H,30,35)/b7-6+,11-8+,14-9+,19-15+/t18?,24-,28+/m1/s1 CCZRQXWCDVXNHR-GFLRHUPZSA-N 512.59460 512.25225 CCCCC(C)\C=C(/C)C(=O)NC1=C[C@@](O)(\C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O PMID:9031666|Reaxys:8178750 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. tmp52fbn6jp_chebi_relaxed.owl enones 0 C3OR4 52.03150 51.99491 [*]\C([*])=C(\[*])C([*])=O Wikipedia:Enone chebi_ontology owl:Class CHEBI:1794 biolink:NamedThing (2Z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid tmp52fbn6jp_chebi_relaxed.owl (3Z)-4-carboxy-2-oxohex-3-enedioic acid|(2Z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid 0 C7H6O7 InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)(H,13,14)/b3-1- POTZSFVTPSBXLW-IWQZZHSRSA-N 202.119 202.01135 C(/C(=C/C(C(=O)O)=O)/C(=O)O)C(O)=O KEGG:C05364|PDBeChem:HJ7|PMID:29658701 chebi_ontology owl:Class CHEBI:114167 biolink:NamedThing LSM-25598 tmp52fbn6jp_chebi_relaxed.owl 0 C23H29N5O4 InChI=1S/C23H29N5O4/c1-5-6-17-9-18-21(26-10-17)32-20(15(2)12-28(22(18)30)16(3)14-29)13-27(4)23(31)19-11-24-7-8-25-19/h5-11,15-16,20,29H,12-14H2,1-4H3/t15-,16+,20+/m0/s1 YMXRISRBAYOBDY-RZQQEMMASA-N 439.508 439.22195 CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@H](C)CO LINCS:LSM-25598 chebi_ontology owl:Class CHEBI:140326 biolink:NamedThing tertiary carboxamide A carboxamide resulting from the formal condensation of a carboxylic acid with a secondary amine; formula RC(=O)NHR(1)R(2). tmp52fbn6jp_chebi_relaxed.owl tertiary carboxamides 0 CNOR3 42.017 41.99799 N(C(*)=O)(*)* chebi_ontology owl:Class CHEBI:11412 biolink:NamedThing (2R,3S,4S)-leucocyanidin tmp52fbn6jp_chebi_relaxed.owl (2R,3S,4S)-leucocyanidin|Leucoanthocyanidol|Leukocyanidine|Leucocyanidol|3,3',4,4',5,7-Flavanhexol|Resivit|(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol|2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol|3,4-Cyanidiol|2r-(3,4-dihydroxyphenyl)chromane-3t,4t,5,7-tetrol|Leucocianidol|Procyanidol|2,3-trans-3,4-cis-Leucocyanidin 0 C15H14O7 InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15+/m0/s1 SBZWTSHAFILOTE-SOUVJXGZSA-N 306.26746 306.07395 O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 CAS:93527-39-0|KEGG:C05906|Beilstein:6574536|KNApSAcK:C00008991|KNApSAcK:C00007235|KEGG:D08112 chebi_ontology owl:Class CHEBI:138176 biolink:NamedThing (2R,3S,4S)-leucoanthocyanidin Any leucoanthocyanidin that has 2R,3S,4S-configuration. tmp52fbn6jp_chebi_relaxed.owl a (2R,3S,4S)-leucoanthocyanidin|(2R,3S,4S)-leucoanthocyanidins 0 C15H5O3R9 233.199 233.02387 C12=C(C(=C(C(=C1O[C@@H]([C@H]([C@H]2O)O)C3=C(C(=C(C(=C3*)*)*)*)*)*)*)*)* chebi_ontology owl:Class CHEBI:122284 biolink:NamedThing 2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[3-(4-morpholinyl)propyl]acetamide tmp52fbn6jp_chebi_relaxed.owl 0 C22H32N4O5 InChI=1S/C22H32N4O5/c27-16-20-19(25-22(29)14-17-4-1-2-7-23-17)6-5-18(31-20)15-21(28)24-8-3-9-26-10-12-30-13-11-26/h1-2,4-7,18-20,27H,3,8-16H2,(H,24,28)(H,25,29)/t18-,19+,20-/m0/s1 JNAWISBSOJGFKT-ZCNNSNEGSA-N 432.514 432.23727 C1COCCN1CCCNC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=N3 LINCS:LSM-33727 chebi_ontology owl:Class CHEBI:38785 biolink:NamedThing morpholines Any compound containing morpholine as part of its structure. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:98074 biolink:NamedThing 1-[(4R,7S,8S)-5-benzyl-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-propan-2-ylurea tmp52fbn6jp_chebi_relaxed.owl 0 C28H40N4O4 InChI=1S/C28H40N4O4/c1-19(2)29-28(34)30-23-12-13-25-24(14-23)27(33)31(5)17-26(35-6)20(3)15-32(21(4)18-36-25)16-22-10-8-7-9-11-22/h7-14,19-21,26H,15-18H2,1-6H3,(H2,29,30,34)/t20-,21+,26+/m0/s1 XLOJZIOISXYGBL-LZCXECNNSA-N 496.643 496.30496 C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3 LINCS:LSM-9453 chebi_ontology owl:Class CHEBI:142615 biolink:NamedThing (2E,6Z)-nona-2,6-dien-1-ol A primary allylic alcohol that is (2E,6Z)-nona-2,6-diene in which a hydrogen at position 1 has been replaced by a hydroxy group. tmp52fbn6jp_chebi_relaxed.owl (2E,6Z)-nonadienol|(E,Z)-nona-2,6-dienol|(2E,6Z)-nona-2,6-dien-1-ol|trans-2,cis-6-nonadienol|trans-2,cis-6-nonadien-1-ol|(2E,6Z)-nona-2,6-dienol 0 C9H16O InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-8,10H,2,5-6,9H2,1H3/b4-3-,8-7+ AMXYRHBJZOVHOL-ODYTWBPASA-N 140.223 140.12012 C(/C=C/CC/C=C\CC)O FooDB:FDB012580|PMID:20141887|PMID:26140952|CAS:28069-72-9|PMID:24934671|PMID:24417788 chebi_ontology owl:Class CHEBI:134179 biolink:NamedThing volatile organic compound Any organic compound having an initial boiling point less than or equal to 250 degreeC (482 degreeF) measured at a standard atmospheric pressure of 101.3 kPa. tmp52fbn6jp_chebi_relaxed.owl VOC|volatile organic compounds|VOCs Wikipedia:Volatile_organic_compound chebi_ontology owl:Class CHEBI:55314 biolink:NamedThing poly(N,N'-methylenebisacrylamide-co-methacrylic acid) A copolymer composed of repeating N-(propanamidomethyl)propanamide and 2-methylpropanoic acid units. tmp52fbn6jp_chebi_relaxed.owl poly(MBA-co-MAA)|poly(methacrylic acid-co-N,N'-methylenebisacrylamide)|poly(MA-co-MBA) 0 (C4H6O2)m.(C7H12N2O2)n chebi_ontology owl:Class CHEBI:53310 biolink:NamedThing copolymer macromolecule A macromolecule derived from two or more species of monomer. tmp52fbn6jp_chebi_relaxed.owl heteropolymers|copolymer|co-polymers|heteropolymer|co-polymer|copolymers CHEBI:53178 chebi_ontology owl:Class CHEBI:151055 biolink:NamedThing 2,5,9-Trimethyldecane tmp52fbn6jp_chebi_relaxed.owl 2,5,9-trimethyldecane 0 C13H28 InChI=1S/C13H28/c1-11(2)7-6-8-13(5)10-9-12(3)4/h11-13H,6-10H2,1-5H3/t13-/m0/s1 YKAQOUURBLPHIN-ZDUSSCGKSA-N 184.367 184.21910 [C@@H](CCC(C)C)(CCCC(C)C)C 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. tmp52fbn6jp_chebi_relaxed.owl alkanes|Alkane|an alkane|RH|alcanes|alcane|Alkan|alkane|alcanos|alcano 0 CH3R 15.035 15.02348 C[*] KEGG:C01371 CHEBI:2576|CHEBI:13435|CHEBI:22317 chebi_ontology owl:Class CHEBI:77008 biolink:NamedThing 1beta-glutathionylseleno-N-acetyl-D-galactosamine A glutathione conjugate obtained by formation of a thioselenide link between the thiol group of glutathione and the selenol group of 1-seleno-N-acetyl-D-galactosamine. tmp52fbn6jp_chebi_relaxed.owl (2S)-5-({(2R)-3-({[(2S,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]selanyl}sulfanyl)-1-[(carboxymethyl)amino]-1-oxopropan-2-yl}amino)-2-amino-5-oxopentanoic acid|selenosugar A|GSSebGalNac|GSSe-beta-GalNAc 0 C18H30N4O11SSe InChI=1S/C18H30N4O11SSe/c1-7(24)21-13-15(29)14(28)10(5-23)33-18(13)35-34-6-9(16(30)20-4-12(26)27)22-11(25)3-2-8(19)17(31)32/h8-10,13-15,18,23,28-29H,2-6,19H2,1H3,(H,20,30)(H,21,24)(H,22,25)(H,26,27)(H,31,32)/t8-,9-,10+,13+,14-,15+,18-/m0/s1 HQOJMKFQHAKPHO-YOHQSKSESA-N 589.48000 590.07970 CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1[Se]SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O PMID:16600319 chebi_ontology owl:Class CHEBI:64726 biolink:NamedThing thioselenide A sulfur molecular entity containing a selenium-sulfur bond. tmp52fbn6jp_chebi_relaxed.owl Wikipedia:Thioselenide chebi_ontology owl:Class CHEBI:130877 biolink:NamedThing LSM-42426 tmp52fbn6jp_chebi_relaxed.owl 0 C23H27N3O3 InChI=1S/C23H27N3O3/c1-4-7-17-9-11-18(12-10-17)22-20(26(16(2)28)21(22)15-27)14-25(3)23(29)19-8-5-6-13-24-19/h4-13,20-22,27H,14-15H2,1-3H3/t20-,21+,22+/m0/s1 WPXBDGFNEBLHLG-BHDDXSALSA-N 393.480 393.20524 CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2CO)C(=O)C)CN(C)C(=O)C3=CC=CC=N3 LINCS:LSM-42426 chebi_ontology owl:Class CHEBI:135298 biolink:NamedThing atropine oxyde tmp52fbn6jp_chebi_relaxed.owl atropine oxide|genatropine|aminoxytropine tropate|Atropine N-oxide|atropine aminoxide 0 C17H23NO4 InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?,18? HGWPFSBHDACWNL-LZYIFBDPSA-N 305.369 305.16271 C[N+]1([C@H]2C[C@@H](C[C@@H]1CC2)OC(C(CO)C3=CC=CC=C3)=O)[O-] Drug_Central:261|CAS:4438-22-6 chebi_ontology owl:Class CHEBI:37332 biolink:NamedThing tropane alkaloid tmp52fbn6jp_chebi_relaxed.owl tropane alkaloids CHEBI:27154|CHEBI:27155 chebi_ontology owl:Class CHEBI:51501 biolink:NamedThing diarylzinc compound An organozinc compound where the zinc atom is bound to two aryl groups. tmp52fbn6jp_chebi_relaxed.owl diarylzinc compounds chebi_ontology owl:Class CHEBI:51494 biolink:NamedThing organozinc compound A compound containing at least one carbon-zinc bond. tmp52fbn6jp_chebi_relaxed.owl organozinc compounds chebi_ontology owl:Class CHEBI:127490 biolink:NamedThing N-[[(2R,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-2-(4-morpholinyl)acetamide tmp52fbn6jp_chebi_relaxed.owl 0 C19H27N3O4 InChI=1S/C19H27N3O4/c1-14(24)22-16(11-20-18(25)12-21-7-9-26-10-8-21)19(17(22)13-23)15-5-3-2-4-6-15/h2-6,16-17,19,23H,7-13H2,1H3,(H,20,25)/t16-,17-,19+/m0/s1 PTHHJXYLCZQWJA-JENIJYKNSA-N 361.436 361.20016 CC(=O)N1[C@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CNC(=O)CN3CCOCC3 LINCS:LSM-39048 chebi_ontology owl:Class CHEBI:115190 biolink:NamedThing 1-(2-fluorophenyl)-3-[(5S,6R,9S)-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 tmp52fbn6jp_chebi_relaxed.owl 0 C24H31FN4O4 InChI=1S/C24H31FN4O4/c1-15-12-26-16(2)14-33-21-11-17(27-24(31)28-20-8-6-5-7-19(20)25)9-10-18(21)23(30)29(3)13-22(15)32-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16+,22-/m1/s1 YXLXBGWRVYMONT-ZMPRRUGASA-N 458.527 458.23293 C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C LINCS:LSM-26650 chebi_ontology owl:Class CHEBI:50219 biolink:NamedThing benzocycloheptathiophene benzocycloheptathiophenes tmp52fbn6jp_chebi_relaxed.owl benzocycloheptathiophenes|benzocycloheptathiophene chebi_ontology owl:Class CHEBI:38106 biolink:NamedThing organosulfur heterocyclic compound tmp52fbn6jp_chebi_relaxed.owl organosulfur heterocyclic compounds|heterocyclic organosulfur compounds chebi_ontology owl:Class CHEBI:151487 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,4S,5S,6R)-3-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,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-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide tmp52fbn6jp_chebi_relaxed.owl alpha-D-gluco-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->3)-[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|WURCS=2.0/4,11,10/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2122h-1a_1-5]/1-1-2-3-3-4-3-3-3-3-3/a4-b1_b4-c1_c3-d1_c6-g1_d2-e1_e3-f1_g3-h1_g6-j1_h2-i1_j2-k1|Glc(a1-3)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)b-GlcNAc 0 C70H118N2O56 InChI=1S/C70H118N2O56/c1-14(82)71-27-38(93)52(23(10-80)110-60(27)107)121-61-28(72-15(2)83)39(94)53(24(11-81)118-61)122-67-51(106)56(125-70-59(45(100)34(89)21(8-78)117-70)128-66-50(105)54(35(90)22(9-79)114-66)123-63-46(101)40(95)29(84)16(3-73)111-63)37(92)26(120-67)12-108-62-49(104)55(124-69-58(44(99)33(88)20(7-77)116-69)127-65-48(103)42(97)31(86)18(5-75)113-65)36(91)25(119-62)13-109-68-57(43(98)32(87)19(6-76)115-68)126-64-47(102)41(96)30(85)17(4-74)112-64/h16-70,73-81,84-107H,3-13H2,1-2H3,(H,71,82)(H,72,83)/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+,55+,56+,57+,58+,59+,60-,61+,62+,63-,64-,65-,66-,67+,68+,69-,70-/m1/s1 YSORRAHGBMOGKA-PIOQNCCXSA-N 1883.672 1882.64472 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](O)[C@@H]4O[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)CO)CO)[C@@H]3O)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[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O)CO)CO)[C@@H]7O)CO[C@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@@H]%10O[C@H]%11O[C@@H]([C@@H](O)[C@H](O)[C@@H]%11O)CO)CO GlyTouCan:G48350AZ|GlyGen:G48350AZ chebi_ontology owl:Class CHEBI:115686 biolink:NamedThing 5-bromo-N-[(4-tert-butylcyclohexylidene)amino]-2-furancarboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C15H21BrN2O2 InChI=1S/C15H21BrN2O2/c1-15(2,3)10-4-6-11(7-5-10)17-18-14(19)12-8-9-13(16)20-12/h8-10H,4-7H2,1-3H3,(H,18,19)/b17-11- XCHVPYSFXMFKGF-BOPFTXTBSA-N 341.244 340.07864 CC(C)(C)C1CC/C(=N\NC(=O)C2=CC=C(O2)Br)/CC1 LINCS:LSM-27143 chebi_ontology owl:Class CHEBI:142899 biolink:NamedThing beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-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(d18:1(4E)) tmp52fbn6jp_chebi_relaxed.owl lacto V(4)-b-Gal,IV(3)-b-(Fuc-a1-3GlcNAc)-Lc4Cer(d18:1(4E))|IV(3)-b-[Galb1-4(Fuca1-3)GlcNAc]-Lc4Cer(d18:1(4E))|beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-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(d18:1(4E))|beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-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-acylsphingosine|beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-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-acylsphing-4E-enine 0 C65H112N3O37R 1527.585 1526.69747 [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[C@@H]4O[C@H]([C@@H](O)[C@H]([C@@H]4O)O)C)NC(C)=O)CO)O[C@@H]5[C@H]([C@H](O[C@@H]6[C@H]([C@H](O[C@@H]7[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]7O)O)CO)O[C@@H]([C@@H]6O)CO)O)O[C@H](CO)[C@H]5O)NC(C)=O PMID:6782103 chebi_ontology owl:Class CHEBI:142898 biolink:NamedThing beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-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 tmp52fbn6jp_chebi_relaxed.owl lacto V(4)-b-Gal,IV(3)-b-(Fuc-a1-3GlcNAc)-Lc4Cer|beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-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)-[Gal1-4(Fuc1-3)GlcNAc]-Lc4Cer 0 C50H83N3O37R2 1318.194 1317.47054 [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[C@@H]4O[C@H]([C@@H](O)[C@H]([C@@H]4O)O)C)NC(C)=O)CO)O[C@@H]5[C@H]([C@H](O[C@@H]6[C@H]([C@H](O[C@@H]7[C@H](O[C@@H](OC[C@@H]([C@@H](*)O)NC(=O)*)[C@@H]([C@H]7O)O)CO)O[C@@H]([C@@H]6O)CO)O)O[C@H](CO)[C@H]5O)NC(C)=O PMID:6782103 chebi_ontology owl:Class CHEBI:144204 biolink:NamedThing Bourgeanic acid tmp52fbn6jp_chebi_relaxed.owl 0 C22H42O5 InChI=1S/C22H42O5/c1-9-13(3)11-15(5)19(23)17(7)22(26)27-20(18(8)21(24)25)16(6)12-14(4)10-2/h13-20,23H,9-12H2,1-8H3,(H,24,25)/t13-,14-,15-,16-,17+,18+,19+,20+/m1/s1 ZQEUMOKDJCSNHB-IHRHECOVSA-N 386.567 386.303 O=C(O[C@H]([C@@H](C(=O)O)C)[C@@H](C[C@@H](CC)C)C)[C@H]([C@@H](O)[C@@H](C[C@@H](CC)C)C)C 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. tmp52fbn6jp_chebi_relaxed.owl Carboxylic ester|carboxylic acid esters|carboxylic esters|a carboxylic ester 0 CO2R2 44.010 43.98983 [*]C(=O)O[*] KEGG:C02391|Wikipedia:Ester CHEBI:23028|CHEBI:13204|CHEBI:3408 chebi_ontology owl:Class CHEBI:15967 biolink:NamedThing thioredoxin dithiol tmp52fbn6jp_chebi_relaxed.owl Reduced thioredoxin|Thioredoxin 0 C6H9NO2S2R2 191.274 191.00747 CAS:52500-60-4|KEGG:C00342 CHEBI:9565|CHEBI:15239 chebi_ontology owl:Class CHEBI:15033 biolink:NamedThing thioredoxin tmp52fbn6jp_chebi_relaxed.owl Reduced thioredoxin|thioredoxins 0 C6H10N2O2S2R4 318.375 206.01837 KEGG:C00342|CAS:52500-60-4 chebi_ontology owl:Class CHEBI:59467 biolink:NamedThing (R)-chlormezanone The (R)-enantiomer of chlormezanone. tmp52fbn6jp_chebi_relaxed.owl (2R)-2-(4-chlorophenyl)-3-methyl-1,3-thiazinan-4-one 1,1-dioxide|(2R)-2-(p-chlorophenyl)-3-methyl-1,3-perhydrothiazin-4-on-1,1-dioxide|(R)-chlormethazanone|(2R)-2-(p-chlorophenyl)tetrahydro-3-methyl-4H-1,3-thiazin-4-one 1,1-dioxide 0 C11H12ClNO3S InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3/t11-/m1/s1 WEQAYVWKMWHEJO-LLVKDONJSA-N 273.73600 273.02264 CN1[C@@H](c2ccc(Cl)cc2)S(=O)(=O)CCC1=O chebi_ontology owl:Class CHEBI:3619 biolink:NamedThing chlormezanone A 1,3-thiazine that is 1,3-thiazinan-4-one S,S-dioxide in which a hydrogen at position 2 is substituted by a 4-chlorophenyl group and the hydrogen attached to the nitrogen is substituted by methyl. A non-benzodiazepine muscle relaxant, it was used in the management of anxiety and in the treatment of muscle spasms until being discontinued worldwide by its manufacturer in 1996, due to rare but serious cutaneous reactions. tmp52fbn6jp_chebi_relaxed.owl 2-(p-chlorphenyl)-3-methyl-1,3-perhydrothiazin-4-on-1,1-dioxide|(+-)-chlormezanone|chlormezanone|chlormezanona|2-(4-chlorophenyl)-3-methyl-1,3-thiazinan-4-one 1,1-dioxide|chlormezanonum|chlormethazanone|2-(p-chlorophenyl)tetrahydro-3-methyl-4H-1,3-thiazin-4-one 1,1-dioxide 0 C11H12ClNO3S InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3 WEQAYVWKMWHEJO-UHFFFAOYSA-N 273.73600 273.02264 CN1C(c2ccc(Cl)cc2)S(=O)(=O)CCC1=O Drug_Central:603|Patent:GB815203|Wikipedia:Chlormezanone|PMID:10798243|DrugBank:DB01178|PMID:3720548|PMID:7104168|PMID:9770210|LINCS:LSM-4356|PMID:3768082|Beilstein:23033|CAS:80-77-3|Reaxys:23033|PMID:3449070|PMID:15897685|PMID:10412893|KEGG:D00268|PMID:6403110|PMID:7758315|PMID:10191862|PMID:29438107 chebi_ontology owl:Class CHEBI:35673 biolink:NamedThing abietane tmp52fbn6jp_chebi_relaxed.owl 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 tmp52fbn6jp_chebi_relaxed.owl terpenoid fundamental parents chebi_ontology owl:Class CHEBI:24500 biolink:NamedThing heparan tmp52fbn6jp_chebi_relaxed.owl heparans chebi_ontology owl:Class CHEBI:18085 biolink:NamedThing glycosaminoglycan Any polysaccharide containing a substantial proportion of aminomonosaccharide residues. tmp52fbn6jp_chebi_relaxed.owl glicosaminoglicano|glycosaminoglycans|Glycosaminoglycan|Glykosaminoglykan|glycosaminoglycane|glycosaminoglycan Wikipedia:Glycosaminoglycan|KEGG:C02545 CHEBI:24398|CHEBI:5495|CHEBI:14361 chebi_ontology owl:Class CHEBI:75193 biolink:NamedThing tetrazolium violet An organic chloride salt having tetrazolium violet(1+) as the counterion. tmp52fbn6jp_chebi_relaxed.owl 2,5-Diphenyl-3(1-naphthyl)-2H-tetrazolium chloride|TV|Violet tetrazolium|Tetrazolium purple|3-(1-naphthyl)-2,5-diphenyl-2H-tetrazol-3-ium chloride 0 C23H17ClN4 InChI=1S/C23H17N4.ClH/c1-3-11-19(12-4-1)23-24-26(20-14-5-2-6-15-20)27(25-23)22-17-9-13-18-10-7-8-16-21(18)22;/h1-17H;1H/q+1;/p-1 RONADMZTCCPLEF-UHFFFAOYSA-M 384.86100 384.11417 [Cl-].c1ccc(cc1)-c1nn(-c2ccccc2)[n+](n1)-c1cccc2ccccc12 PMID:18547555|Patent:EP1294922|PMID:22365238|Patent:EP1520882|PMID:23134805|PMID:19520722|PMID:16349397|Patent:WO0182780|Reaxys:14391576|PMID:16314959|CAS:1719-71-7|PMID:23390902|PMID:19407976|PMID:18965691|PMID:10960617|PMID:16233537|Patent:US6376525|PMID:14562908 chebi_ontology owl:Class CHEBI:36094 biolink:NamedThing organic chloride salt tmp52fbn6jp_chebi_relaxed.owl organic chloride salts chebi_ontology owl:Class CHEBI:156421 biolink:NamedThing celesticetin A lincosamide antibiotic produced in Streptomyces caelestis. tmp52fbn6jp_chebi_relaxed.owl celesticetin A 0 C24H36N2O9S InChI=1S/C24H36N2O9S/c1-13(33-3)17(25-22(31)15-8-6-10-26(15)2)21-19(29)18(28)20(30)24(35-21)36-12-11-34-23(32)14-7-4-5-9-16(14)27/h4-5,7,9,13,15,17-21,24,27-30H,6,8,10-12H2,1-3H3,(H,25,31)/t13?,15-,17?,18-,19+,20+,21+,24+/m0/s1 VMSQKUCYEMOKMM-AFJAYNRNSA-N 528.620 528.21415 COC(C)C(NC(=O)[C@@H]1CCCN1C)[C@H]2O[C@H](SCCOC(=O)C3=CC=CC=C3O)[C@H](O)[C@@H](O)[C@H]2O PMID:18298041|CAS:2520-21-0|MetaCyc:CPD-22828|PMID:25741696 chebi_ontology owl:Class CHEBI:84186 biolink:NamedThing L-proline derivative A proteinogenic amino acid derivative resulting from reaction of L-proline at the amino group or the carboxy group, or from the replacement of any hydrogen of L-proline by a heteroatom. tmp52fbn6jp_chebi_relaxed.owl L-proline derivatives chebi_ontology owl:Class CHEBI:109472 biolink:NamedThing 5-(4-chlorophenyl)-N-(2-furanylmethyl)-3-isoxazolecarboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C15H11ClN2O3 InChI=1S/C15H11ClN2O3/c16-11-5-3-10(4-6-11)14-8-13(18-21-14)15(19)17-9-12-2-1-7-20-12/h1-8H,9H2,(H,17,19) WOGSIOPIATXPQR-UHFFFAOYSA-N 302.713 302.04582 C1=COC(=C1)CNC(=O)C2=NOC(=C2)C3=CC=C(C=C3)Cl LINCS:LSM-20869 chebi_ontology owl:Class CHEBI:69685 biolink:NamedThing pipercallosine An alkaloid enamide that is (2E,4E)-N-(2-methylpropyl)nona-2,4-dienamide substituted at position 9 by a 1,3-benzodioxol-5-yl group. Isolated from Piper sarmentosum, it has been found to induce apoptosis in HT-29 cells. tmp52fbn6jp_chebi_relaxed.owl (2E,4E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4-dienamide 0 C20H27NO3 InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6,8,10-13,16H,3,5,7,9,14-15H2,1-2H3,(H,21,22)/b6-4+,10-8+ KXYVTCVLCVPQKR-ONNLMXTPSA-N 329.434 329.19909 C(/C=C/C=C/CCCCC1=CC=C2C(=C1)OCO2)(=O)NCC(C)C Reaxys:5596775|PMID:21158422|PMID:21973101 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. tmp52fbn6jp_chebi_relaxed.owl alcaloides|alkaloids|Alkaloid|alcaloide|Alkaloide Wikipedia:Alkaloid 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. tmp52fbn6jp_chebi_relaxed.owl 1-methyl-5-(methylamino)-4,7-dihydro-2H-isoindoe- 4,7-dione|1-methyl-5-(methylamino)-2H-isoindole-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:30816348|Chemspider:77001438|PMID:32911655 chebi_ontology owl:Class CHEBI:3992 biolink:NamedThing cyclic ketone tmp52fbn6jp_chebi_relaxed.owl Cyclic ketone|cyclic ketones KEGG:C02019 chebi_ontology owl:Class CHEBI:43643 biolink:NamedThing N-[(4-{2-[(6S)-2-amino-4-hydroxy-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)carbonyl]-L-glutamic acid tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:38932 biolink:NamedThing pyridopyrimidine Any organic heterobicyclic compound consisting of a pyridine ring ortho-fused at any position to a pyrimidine ring. tmp52fbn6jp_chebi_relaxed.owl pyridopyrimidines|pyridopyrimidine chebi_ontology owl:Class CHEBI:136461 biolink:NamedThing N-octadecanoyl-(4E,14Z)-sphingadienine A N-acyl-(4E,14Z)-sphingadienine in which the N-acyl group is specified as octadecanoyl. tmp52fbn6jp_chebi_relaxed.owl N-stearoyl-(4E,14Z)-sphingadienine|N-stearoyl-(4E,14Z)-sphinga-4,14-dienine|N-octadecanoyl-(4E,14Z)-sphinga-4,14-dienine|N-stearoyl-4E,14Z-sphingadienine|N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]octadecanamide|N-octadecanoyl-4E,14Z-sphingadienine|N-octadecanoyl-sphinga-4E,14Z-dienine|Cer(d18:2/18:0) 0 C36H69NO3 InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h8,10,29,31,34-35,38-39H,3-7,9,11-28,30,32-33H2,1-2H3,(H,37,40)/b10-8-,31-29+/t34-,35+/m0/s1 LBBFOWQGVUEADU-PLAFRHTASA-N 563.939 563.52775 C(=C/CCCCCCCC/C=C\CCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCC)=O)CO chebi_ontology owl:Class CHEBI:139573 biolink:NamedThing N-acyl-(4E,14Z)-sphingadienine A ceramide obtained by formal condensation of the carboxy group of any fatty acid with the amino group of (4E,14Z)-sphingadienine. tmp52fbn6jp_chebi_relaxed.owl an N-acyl-sphinga-4E,14Z-dienine|N-acyl-(4E,14Z)-sphinga-4,14-dienine|N-acyl-4E,14Z-sphingadienine 0 C19H34NO3R 324.479 324.25387 C(=C/CCCCCCCC/C=C\CCC)\[C@@H](O)[C@@H](NC(*)=O)CO chebi_ontology owl:Class CHEBI:79353 biolink:NamedThing ibha#16 A 4-O-(1H-indol-3-ylcarbonyl)ascaroside that is icas#16 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. tmp52fbn6jp_chebi_relaxed.owl (3R,9R)-9-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}-3-hydroxydecanoic acid|3R-hydroxy-9R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-decanoic acid 0 C25H35NO8 InChI=1S/C25H35NO8/c1-15(8-4-3-5-9-17(27)12-23(29)30)32-25-21(28)13-22(16(2)33-25)34-24(31)19-14-26-20-11-7-6-10-18(19)20/h6-7,10-11,14-17,21-22,25-28H,3-5,8-9,12-13H2,1-2H3,(H,29,30)/t15-,16+,17-,21-,22-,25-/m1/s1 KNTSMTUFIKIJQO-JUYTZFGZSA-N 477.54730 477.23627 C[C@H](CCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12 PMID:22239548|Reaxys:22233496|CAS:1355683-39-4|SMID:ibha%2316%0D chebi_ontology owl:Class CHEBI:79205 biolink:NamedThing (omega-1)-hydroxy fatty acid ascaroside A hydroxy fatty acid ascaroside derived from an (omega-1)-hydroxy fatty acid. tmp52fbn6jp_chebi_relaxed.owl (omega-1)-hydroxy fatty acid ascarosides chebi_ontology owl:Class CHEBI:2991 biolink:NamedThing aloin A A C-glycosyl compound that is beta-D-glucopyranose in which the anomeric hydroxy group is replaced by a 4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl moiety (the 9S diastereoisomer). tmp52fbn6jp_chebi_relaxed.owl Aloin A|Barbaloin|(1S)-1,5-anhydro-1-[(9S)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]-D-glucitol 0 C21H22O9 InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1 AFHJQYHRLPMKHU-OSYMLPPYSA-N 418.39400 418.12638 [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(CO)cc12 KEGG:C10305|CAS:1415-73-2|Reaxys:6077558|PMID:3246014|PMID:17269040|PMID:23569857|KNApSAcK:C00002797|HMDB:HMDB0035219 chebi_ontology owl:Class CHEBI:46955 biolink:NamedThing anthracenes Compounds containing an anthracene skeleton. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:17352 biolink:NamedThing (R)-mandelamide A mandelamide in which the stereocentre at position 2 has R-configuration. tmp52fbn6jp_chebi_relaxed.owl (2R)-2-hydroxy-2-phenylacetamide|(R)-Mandelamide|(R)-mandelamide 0 C8H9NO2 InChI=1S/C8H9NO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H,(H2,9,11)/t7-/m1/s1 MAGPZHKLEZXLNU-SSDOTTSWSA-N 151.163 151.06333 C(N)(=O)[C@H](O)C1=CC=CC=C1 Reaxys:2575137|KEGG:C07301 CHEBI:343|CHEBI:18687|CHEBI:11003 chebi_ontology owl:Class CHEBI:136824 biolink:NamedThing mandelamide A monocarboxylic acid amide that is phenylacetamide in which one of the benzylic hydrogens has been replaced by a hydroxy group. tmp52fbn6jp_chebi_relaxed.owl 2-hydroxy-2-phenylacetamide 0 C8H9NO2 InChI=1S/C8H9NO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H,(H2,9,11) MAGPZHKLEZXLNU-UHFFFAOYSA-N 151.163 151.06333 C(N)(=O)C(O)C1=CC=CC=C1 Reaxys:2208677|CAS:4410-31-5 chebi_ontology owl:Class CHEBI:69264 biolink:NamedThing nigerapyrone G A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1E,3Z,5E stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. tmp52fbn6jp_chebi_relaxed.owl 6-[(1E,3Z,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl]-4-methoxy-2H-pyran-2-one 0 C20H20O3 InChI=1S/C20H20O3/c1-15(11-16(2)12-17-7-5-4-6-8-17)9-10-18-13-19(22-3)14-20(21)23-18/h4-14H,1-3H3/b10-9+,15-11-,16-12+ NLLRTVRDMOKHDF-BFEOMNOJSA-N 308.37100 308.14124 COc1cc(\C=C\C(C)=C/C(C)=C/c2ccccc2)oc(=O)c1 PMID:21774474|Reaxys:21856163 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. tmp52fbn6jp_chebi_relaxed.owl alpha-pyrones|pyran-2-ones|2-oxo-2H-pyrans|2-pyrones|2H-pyran-2-ones chebi_ontology owl:Class CHEBI:135742 biolink:NamedThing ormeloxifene tmp52fbn6jp_chebi_relaxed.owl centchroman|centron|ormeloxifen 0 C30H35NO3 InChI=1S/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3 XZEUAXYWNKYKPL-UHFFFAOYSA-N 457.605 457.26169 C1(C(C(C=2C(O1)=CC(=CC2)OC)C3=CC=C(C=C3)OCCN4CCCC4)C5=CC=CC=C5)(C)C Drug_Central:570|CAS:31477-60-8 chebi_ontology owl:Class CHEBI:25698 biolink:NamedThing ether An organooxygen compound with formula ROR, where R is not hydrogen. tmp52fbn6jp_chebi_relaxed.owl ethers|ether 0 OR2 15.99940 15.99491 [*]O[*] chebi_ontology owl:Class CHEBI:12937 biolink:NamedThing D-galactose 6-phosphate tmp52fbn6jp_chebi_relaxed.owl D-galactose 6-(dihydrogen phosphate) 0 C6H13O9P 260.136 260.02972 chebi_ontology owl:Class CHEBI:20960 biolink:NamedThing galactose phosphate tmp52fbn6jp_chebi_relaxed.owl galactose phosphate|galactose phosphates chebi_ontology owl:Class CHEBI:138327 biolink:NamedThing hydroperoxy(hydroxy)icosatetraenoic acid An icosanoid that is any icosatetraenoic acid bearing hydroxy and hydroperoxy substituents. An oxidation product of icosatetraenoic acid metabolism. tmp52fbn6jp_chebi_relaxed.owl hydroperoxy(hydroxy)eicosatetraenoic acids|hydroperoxy(hydroxy)eicosatetraenoic acid|hydroperoxy(hydroxy)icosatetraenoic acids chebi_ontology owl:Class CHEBI:64009 biolink:NamedThing hydroperoxy fatty acid Any fatty acid carrying one or more hydroperoxy substituents. tmp52fbn6jp_chebi_relaxed.owl hydroperoxy fatty acids chebi_ontology owl:Class CHEBI:70265 biolink:NamedThing aglaiabbreviatin D A tetracyclic triterpenoid (dammarane type) isolated from the stems of Aglaia abbreviata. tmp52fbn6jp_chebi_relaxed.owl (5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2,6,6-trimethyl-3,6-dihydro-2H-pyran-2-yl]hexadecahydro-3H-cyclopenta[a]phenanthren-3-one 0 C30H48O2 InChI=1S/C30H48O2/c1-25(2)15-9-16-30(8,32-25)21-12-18-28(6)20(21)10-11-23-27(5)17-14-24(31)26(3,4)22(27)13-19-29(23,28)7/h9,15,20-23H,10-14,16-19H2,1-8H3/t20-,21+,22+,23-,27+,28-,29-,30+/m1/s1 WVWUAJRNIVNQJF-MRULXVATSA-N 440.70090 440.36543 C[C@@]12CC[C@@H]([C@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C)[C@]1(C)CC=CC(C)(C)O1 Reaxys:21155748|PMID:21087017 chebi_ontology owl:Class CHEBI:26893 biolink:NamedThing tetracyclic triterpenoid Any triterpenoid consisting of a tetracyclic skeleton. tmp52fbn6jp_chebi_relaxed.owl tetracyclic triterpenoids chebi_ontology owl:Class CHEBI:151875 biolink:NamedThing N-[(2R,3R,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-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]-3,4-dihydroxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide tmp52fbn6jp_chebi_relaxed.owl WURCS=2.0/4,6,5/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5]/1-2-1-3-1-4/a4-b1_b4-c1_b6-d1_d2-e1_e4-f1|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->4)]-beta-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranose|Gal(b1-4)GlcNAc(b1-2)Man(a1-6)[GlcNAc(b1-4)]Man(b1-4)b-GlcNAc 0 C42H71N3O31 InChI=1S/C42H71N3O31/c1-10(51)43-19-26(58)33(16(7-49)67-37(19)65)74-41-32(64)30(62)35(73-38-20(44-11(2)52)25(57)22(54)13(4-46)68-38)18(72-41)9-66-42-36(29(61)24(56)15(6-48)70-42)76-39-21(45-12(3)53)27(59)34(17(8-50)71-39)75-40-31(63)28(60)23(55)14(5-47)69-40/h13-42,46-50,54-65H,4-9H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)/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+/m1/s1 MZZCVFIVCRYUAL-WALDOQSRSA-N 1114.020 1113.40715 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](O)[C@@H]1O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O)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 GlyTouCan:G49697YI|GlyGen:G49697YI chebi_ontology owl:Class CHEBI:50862 biolink:NamedThing azinomycin B tmp52fbn6jp_chebi_relaxed.owl (1S)-2-{[(1E)-1-[(3R,4R,5S)-3-(acetyloxy)-4-hydroxy-1-azabicyclo[3.1.0]hex-2-ylidene]-2-{[(1Z)-1-(hydroxymethylidene)-2-oxopropyl]amino}-2-oxoethyl]amino}-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl 3-methoxy-5-methylnaphthalene-1-carboxylate 0 C31H33N3O11 InChI=1S/C31H33N3O11/c1-14-7-6-8-18-19(14)9-17(42-5)10-20(18)30(41)45-27(31(4)13-43-31)29(40)33-23(28(39)32-21(12-35)15(2)36)24-26(44-16(3)37)25(38)22-11-34(22)24/h6-10,12,22,25-27,35,38H,11,13H2,1-5H3,(H,32,39)(H,33,40)/b21-12-,24-23+/t22-,25+,26+,27+,31-,34-/m0/s1 QIKVYJOCQXXRSJ-BHUJXPEISA-N 623.60734 623.21151 [H][C@@]12C[N@@]1\C([C@@H](OC(C)=O)[C@@H]2O)=C(\NC(=O)[C@@H](OC(=O)c1cc(OC)cc2c(C)cccc12)[C@]1(C)CO1)C(=O)N\C(=C/O)C(C)=O Beilstein:9537192 chebi_ontology owl:Class CHEBI:25477 biolink:NamedThing naphthalenes Any benzenoid aromatic compound having a skeleton composed of two ortho-fused benzene rings. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:51589 biolink:NamedThing subphthalocyanines Compounds containing a subphthalocyanine skeleton. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:51590 biolink:NamedThing cyclic tripyrrole tmp52fbn6jp_chebi_relaxed.owl cyclic tripyrroles chebi_ontology owl:Class CHEBI:72788 biolink:NamedThing 7,8-dihydromethanopterin(3-) A carboxylic acid trianion resulting from the deprotonation of the phosphate group and both carboxy groups of 7,8-dihydromethanopterin. The major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl DHMPT(3-)|1-[4-({(1R)-1-[(7S)-2-amino-7-methyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl]ethyl}amino)phenyl]-1-deoxy-5-O-(5-O-{[(1S)-1,3-dicarboxylatopropoxy]phosphinato}-alpha-D-ribofuranosyl)-D-ribitol|7,8-dihydromethanopterin|dihydromethanopterin(3-)|H2MPT(3-) -3 C30H40N6O16P InChI=1S/C30H43N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/p-3/t12-,13+,16+,17-,18+,19-,23+,24-,25-,29+/m1/s1 WTMBWYHMZCVPRJ-WJBIZLLUSA-K 771.64300 771.22549 C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C1=Nc2c(N[C@H]1C)nc(N)[nH]c2=O MetaCyc:CPD-10789|PMID:12511525|PMID:15028691 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. tmp52fbn6jp_chebi_relaxed.owl organophosphate oxoanions chebi_ontology owl:Class CHEBI:244418 biolink:NamedThing dehydrocostus lactone An organic heterotricyclic compound and guaianolide sesquiterpene lactone that is acrylic acid which is substituted at position 2 by a 4-hydroxy-3,8-bis(methylene)decahydoazulen-5-yl group and in which the hydroxy group and the carboxy group have undergone formal condensation to afford the corresponding gamma-lactone. tmp52fbn6jp_chebi_relaxed.owl (3aS,6aR,9aR,9bS)-decahydro-3,6,9-tris(methylene)azuleno[4,5-b]furan-2(3H)-one|(-)-dehydrocostuslactone|(3aR,6aS,9aS,9bR)-3,6,9-tris(methylidene)octahydroazuleno[4,5-b]furan-2,8(3H,4H)-dione|(-)-dehydrocostus lactone|dehydrocostuslactone|(3aR,6aS,9aS,9bR)-3,6,9-tris(methylene)octahydroazuleno[4,5-b]furan-2,8(3H,4H)-dione 0 C15H18O2 InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1 NETSQGRTUNRXEO-XUXIUFHCSA-N 230.30220 230.13068 [H][C@@]12CCC(=C)[C@]1([H])[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C PMID:23047249|PMID:22359572|PMID:17391667|PMID:14192430|PMID:21353686|PMID:21472220|Reaxys:4733740|PMID:6476889|PMID:9784148|PMID:9917276|PMID:10193198|CAS:477-43-0|PMID:12419922|PMID:21596031|PMID:19457452|KEGG:C09387|PMID:15881118|PMID:19700217|Beilstein:4733740|PMID:8541643|Patent:CN102058579|PMID:19148545|PMID:19188481|KNApSAcK:C00003245|PMID:15209353 CHEBI:467325|CHEBI:4359 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. tmp52fbn6jp_chebi_relaxed.owl sesquiterpene lactones chebi_ontology owl:Class CHEBI:50622 biolink:NamedThing S(8)-aminomethyldihydrolipoamide tmp52fbn6jp_chebi_relaxed.owl 8-[(aminomethyl)sulfanyl]-6-sulfanyloctanamide 0 C9H20N2OS2 InChI=1S/C9H20N2OS2/c10-7-14-6-5-8(13)3-1-2-4-9(11)12/h8,13H,1-7,10H2,(H2,11,12) KALYVIJGKPJBQV-UHFFFAOYSA-N 236.39998 236.10171 NCSCCC(S)CCCCC(N)=O chebi_ontology owl:Class CHEBI:23750 biolink:NamedThing S-substituted dihydrolipoamide A monocarboxylic acid amide consisting of dihydrolipoamide carrying substituents on at least one of the sulfanyl groups. tmp52fbn6jp_chebi_relaxed.owl S-substituted dihydrolipoamides chebi_ontology owl:Class CHEBI:171705 biolink:NamedThing TG(18:4(6Z,9Z,12Z,15Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) tmp52fbn6jp_chebi_relaxed.owl [(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate 0 C61H94O6 InChI=1S/C61H94O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-28,30-33,36,38-39,41,45,48,58H,4-6,9,12-15,22-24,29,34-35,37,40,42-44,46-47,49-57H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,28-25-,31-30-,32-26-,33-27-,39-36-,41-38-,48-45-/t58-/m0/s1 QOGNDAPIQGCYPX-GFUPTFQSSA-N 923.417 922.70504 O(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC Chemspider:59663944|HMDB:HMDB0055451 chebi_ontology owl:Class CHEBI:50199 biolink:NamedThing pefloxacin A quinolone that is 4-oxo-1,4-dihydroquinoline which is substituted at positions 1, 3, 6 and 7 by ethyl, carboxy, fluorine, and 4-methylpiperazin-1-yl groups, respectively. tmp52fbn6jp_chebi_relaxed.owl perfloxacin|1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid|Pefloxacine|Labocton|PFLX|pefloxacino|pefloxacin|pefloxacinum 0 C17H20FN3O3 InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24) FHFYDNQZQSQIAI-UHFFFAOYSA-N 333.35740 333.14887 CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(C)CC1 DrugBank:DB00487|PMID:7622257|LINCS:LSM-5653|PMID:26292292|Patent:DE2840910|PMID:25879817|HMDB:HMDB0014630|CAS:70458-92-3|PMID:26963935|Reaxys:567618|Drug_Central:2071|Wikipedia:Pefloxacin|PMID:8713436|Beilstein:567618|KEGG:D02306|Patent:US4292317|Patent:US5095112 chebi_ontology owl:Class CHEBI:87211 biolink:NamedThing fluoroquinolone antibiotic An organonitrogen heterocyclic antibiotic containing a quinolone (or quinolone-like) moiety and which have a fluorine atom attached to the central ring system. tmp52fbn6jp_chebi_relaxed.owl fluoroquinolone antibiotics PMID:8386356|PMID:25226071|PMID:24947193 chebi_ontology owl:Class CHEBI:69346 biolink:NamedThing inuchinenolide C A sesquiterpene lactone that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by acetyloxy groups at positions 5 and 7, a hydroxy group at position 4, 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. tmp52fbn6jp_chebi_relaxed.owl (3aS,4S,4aR,5S,7S,7aS,8R,9aS)-4-hydroxy-4a,8-dimethyl-3-methylidene-2-oxododecahydroazuleno[6,5-b]furan-5,7-diyl diacetate 0 C19H26O7 InChI=1S/C19H26O7/c1-8-6-12-15(9(2)18(23)26-12)17(22)19(5)14(25-11(4)21)7-13(16(8)19)24-10(3)20/h8,12-17,22H,2,6-7H2,1,3-5H3/t8-,12+,13+,14+,15-,16-,17+,19-/m1/s1 QFJNAUKGMNMIGV-IZZBGLMFSA-N 366.40550 366.16785 C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@]2(C)[C@H](C[C@H](OC(C)=O)[C@@H]12)OC(C)=O PMID:21894898|Reaxys:4823238 chebi_ontology owl:Class CHEBI:108392 biolink:NamedThing 2-[(2,5-dimethyl-3-phenyl-7-pyrazolo[1,5-a]pyrimidinyl)thio]acetonitrile tmp52fbn6jp_chebi_relaxed.owl 0 C16H14N4S InChI=1S/C16H14N4S/c1-11-10-14(21-9-8-17)20-16(18-11)15(12(2)19-20)13-6-4-3-5-7-13/h3-7,10H,9H2,1-2H3 IKRWSIONZWYJSC-UHFFFAOYSA-N 294.376 294.09392 CC1=NC2=C(C(=NN2C(=C1)SCC#N)C)C3=CC=CC=C3 LINCS:LSM-19768 chebi_ontology owl:Class CHEBI:123974 biolink:NamedThing N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide tmp52fbn6jp_chebi_relaxed.owl 0 C27H40F3N3O4 InChI=1S/C27H40F3N3O4/c1-18-14-33(19(2)17-34)26(36)22-13-21(31-25(35)11-12-27(28,29)30)9-10-23(22)37-24(18)16-32(3)15-20-7-5-4-6-8-20/h9-10,13,18-20,24,34H,4-8,11-12,14-17H2,1-3H3,(H,31,35)/t18-,19-,24-/m0/s1 MNOGTMRURUHZHU-JXQFQVJHSA-N 527.620 527.29709 C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)CC3CCCCC3)[C@@H](C)CO LINCS:LSM-35416 chebi_ontology owl:Class CHEBI:127603 biolink:NamedThing 1-[[(3R,9R,10R)-16-[[anilino(oxo)methyl]amino]-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-phenylurea tmp52fbn6jp_chebi_relaxed.owl 0 C36H47N5O6 InChI=1S/C36H47N5O6/c1-25-22-41(26(2)24-42)34(43)31-21-30(38-35(44)37-28-14-7-5-8-15-28)18-19-32(31)47-27(3)13-11-12-20-46-33(25)23-40(4)36(45)39-29-16-9-6-10-17-29/h5-10,14-19,21,25-27,33,42H,11-13,20,22-24H2,1-4H3,(H,39,45)(H2,37,38,44)/t25-,26+,27-,33+/m1/s1 YVJGPPMIPDJUMP-CYNXIGLJSA-N 645.790 645.35263 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)CN(C)C(=O)NC4=CC=CC=C4 LINCS:LSM-39160 chebi_ontology owl:Class CHEBI:71603 biolink:NamedThing alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-alpha-D-GalpNAc6S A linear amino trisaccharide comprising N-acetyl-alpha-neuraminic acid, beta-D-galactose and N-acetyl-6-O-sulfo-alpha-D-galactosamine residues linked sequentially (2->3) and (1->3). tmp52fbn6jp_chebi_relaxed.owl Neu5Acalpha2-3Galbeta1-3[6OSO3]GalNAcalpha|alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-6-O-sulfo-alpha-D-galactosamine|alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-alpha-D-GalNAc6S|WURCS=2.0/3,3,2/[a2112h-1a_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a3-b1_b3-c2|5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfo-alpha-D-galactopyranose|Neu5Aca2-3Galb1-3(6S)GalNAca 0 C25H42N2O22S InChI=1S/C25H42N2O22S/c1-7(30)26-13-9(32)3-25(24(39)40,48-20(13)15(34)10(33)4-28)49-21-16(35)11(5-29)46-23(18(21)37)47-19-14(27-8(2)31)22(38)45-12(17(19)36)6-44-50(41,42)43/h9-23,28-29,32-38H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,39,40)(H,41,42,43)/t9-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,22-,23-,25-/m0/s1 HYRSALCAGYOCTO-HGZOWQQDSA-N 754.66600 754.19499 [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@H](O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO PMID:25568069|PMID:31537530|PMID:19443021|GlyTouCan:G92252GS|GlyGen:G92252GS chebi_ontology owl:Class CHEBI:22484 biolink:NamedThing galactosamine oligosaccharide tmp52fbn6jp_chebi_relaxed.owl galactosamine oligosaccharides chebi_ontology owl:Class CHEBI:30662 biolink:NamedThing L-thyronine tmp52fbn6jp_chebi_relaxed.owl 4-(4-hydroxyphenoxy)-L-phenylalanine|L-thyronine|O-(4-hydroxyphenyl)-L-tyrosine 0 C15H15NO4 InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 KKCIOUWDFWQUBT-AWEZNQCLSA-N 273.28394 273.10011 N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O CAS:1596-67-4|Beilstein:3213472 chebi_ontology owl:Class CHEBI:30661 biolink:NamedThing thyronine A tyrosine derivative where the phenolic hydrogen of tyrosine is substituted by 4-hydroxyphenyl. tmp52fbn6jp_chebi_relaxed.owl 2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid|thyronine|O-(4-hydroxyphenyl)-DL-tyrosine 0 C15H15NO4 InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19) KKCIOUWDFWQUBT-UHFFFAOYSA-N 273.28394 273.10011 NC(Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O Reaxys:2947040|PMID:15643926|Gmelin:419747|Beilstein:2947040|CAS:1034-10-2 chebi_ontology owl:Class CHEBI:24364 biolink:NamedThing glyceryl group tmp52fbn6jp_chebi_relaxed.owl propane-1,2,3-triyl|glyceryl|1,2,3-propanetriyl 0 C3H5 41.07180 41.03913 C(*)C(C*)* chebi_ontology owl:Class CHEBI:27207 biolink:NamedThing univalent carboacyl group A univalent carboacyl group is a group formed by loss of OH from the carboxy group of a carboxylic acid. tmp52fbn6jp_chebi_relaxed.owl univalent carboxylic acyl groups|univalent acyl group|univalent carboacyl groups chebi_ontology owl:Class CHEBI:99046 biolink:NamedThing N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C27H32N2O6 InChI=1S/C27H32N2O6/c1-33-19-8-5-16(6-9-19)14-28-25(31)13-20-12-22-21-11-18(29-27(32)17-3-2-4-17)7-10-23(21)35-26(22)24(15-30)34-20/h5-11,17,20,22,24,26,30H,2-4,12-15H2,1H3,(H,28,31)(H,29,32)/t20-,22+,24+,26-/m0/s1 QQFSWHWRRZLIPD-RXDHMRHRSA-N 480.554 480.22604 COC1=CC=C(C=C1)CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCC5 LINCS:LSM-10425 chebi_ontology owl:Class CHEBI:156473 biolink:NamedThing cyclobutanes Cyclobutane and its derivatives formed by substitution. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:126411 biolink:NamedThing N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide tmp52fbn6jp_chebi_relaxed.owl 0 C38H51N3O6 InChI=1S/C38H51N3O6/c1-27-23-41(28(2)26-42)38(44)34-22-32(39-37(43)21-30-12-7-6-8-13-30)16-19-35(34)47-29(3)11-9-10-20-46-36(27)25-40(4)24-31-14-17-33(45-5)18-15-31/h6-8,12-19,22,27-29,36,42H,9-11,20-21,23-26H2,1-5H3,(H,39,43)/t27-,28-,29+,36+/m1/s1 PBMGKXVNCBHHBJ-JDJCDPLLSA-N 645.829 645.37779 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=C(C=C4)OC LINCS:LSM-37976 chebi_ontology owl:Class CHEBI:105270 biolink:NamedThing N-[3-[oxo-(3-pyridinylmethylamino)methyl]phenyl]-2-furancarboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C18H15N3O3 InChI=1S/C18H15N3O3/c22-17(20-12-13-4-2-8-19-11-13)14-5-1-6-15(10-14)21-18(23)16-7-3-9-24-16/h1-11H,12H2,(H,20,22)(H,21,23) SWTACZUZGJOFPF-UHFFFAOYSA-N 321.331 321.11134 C1=CC(=CC(=C1)NC(=O)C2=CC=CO2)C(=O)NCC3=CN=CC=C3 LINCS:LSM-16633 chebi_ontology owl:Class CHEBI:128309 biolink:NamedThing N-[(3R,9R,10R)-12-[(2R)-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 tmp52fbn6jp_chebi_relaxed.owl 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-DBFLYIEGSA-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-39864 chebi_ontology owl:Class CHEBI:107910 biolink:NamedThing 1-(4-ethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea tmp52fbn6jp_chebi_relaxed.owl 0 C18H19N3O3S InChI=1S/C18H19N3O3S/c1-3-24-14-7-4-12(5-8-14)19-18(23)20-13-6-9-16-15(10-13)21(2)17(22)11-25-16/h4-10H,3,11H2,1-2H3,(H2,19,20,23) ZTGKFWXUZVCBAW-UHFFFAOYSA-N 357.429 357.11471 CCOC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)SCC(=O)N3C LINCS:LSM-19287 chebi_ontology owl:Class CHEBI:46899 biolink:NamedThing benzothiazine tmp52fbn6jp_chebi_relaxed.owl benzothiazines chebi_ontology owl:Class CHEBI:149584 biolink:NamedThing hawkinsin A cysteine derivative that is cysteine in which the thiol group is substituted by a [2-(carboxymethyl)-2,5-dihydroxycyclohex-3-en-1-yl]sulfanediyl group. Hawkinsinuria is an inherited disorder which is characterized by the inability to break down the amino acid tyrosine. This results in the finding of certain metabolites in the urine, such as hawkinsin. tmp52fbn6jp_chebi_relaxed.owl S-[2-(carboxymethyl)-2,5-dihydroxycyclohex-3-en-1-yl]cysteine 0 C11H17NO6S InChI=1S/C11H17NO6S/c12-7(10(16)17)5-19-8-3-6(13)1-2-11(8,18)4-9(14)15/h1-2,6-8,13,18H,3-5,12H2,(H,14,15)(H,16,17) SPXVLTDISXZSFM-UHFFFAOYSA-N 291.320 291.07766 S(C1C(O)(C=CC(O)C1)CC(O)=O)CC(N)C(O)=O PMID:719903|PMID:20677779|FooDB:FDB022975|Wikipedia:Hawkinsin|PMID:701419|CAS:63224-90-8|PMID:27488560|HMDB:HMDB0002354|MetaCyc:CPD66-101|PMID:11073718|PMID:858207 chebi_ontology owl:Class CHEBI:134396 biolink:NamedThing secondary allylic alcohol An allylic alcohol in which the carbon atom that links the double bond to the hydroxy group is also attached to one other carbon and one hydrogen. tmp52fbn6jp_chebi_relaxed.owl secondary allylic alcohols 0 C3H2OR4 54.047 54.01056 C(C(=C(*)*)*)(O)([H])* chebi_ontology owl:Class CHEBI:60565 biolink:NamedThing alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcN-(1->6)-alpha-D-GlcN-1P An amino tetrasaccharide consisting of two 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with a phosphate group at the reducing end. Corresponds to the core oligosaccahride isolated from Salmonella minnesota strain R 595. tmp52fbn6jp_chebi_relaxed.owl 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose|3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->6)-2-amino-2-deoxy-phosphono-beta-D-glucosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucose|(GlcN)2 (Kdo)2 (P)1 0 C28H49N2O26P InChI=1S/C28H49N2O26P/c29-13-19(40)17(38)12(51-23(13)49-5-11-16(37)20(41)14(30)24(52-11)56-57(46,47)48)6-50-27(25(42)43)2-10(18(39)22(54-27)9(35)4-32)53-28(26(44)45)1-7(33)15(36)21(55-28)8(34)3-31/h7-24,31-41H,1-6,29-30H2,(H,42,43)(H,44,45)(H2,46,47,48)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,27-,28-/m1/s1 CUYUOZMVFSEFMF-XMWKXEIYSA-N 860.66020 860.23112 [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO PMID:2033255|KEGG:G06805 chebi_ontology owl:Class CHEBI:59412 biolink:NamedThing amino tetrasaccharide A tetrasaccharide derivative having one or more substituted or unsubstituted amino groups in place of hydroxy groups at unspecified positions. tmp52fbn6jp_chebi_relaxed.owl amino tetrasaccharides chebi_ontology owl:Class CHEBI:123943 biolink:NamedThing 1-[(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]-3-(1-naphthalenyl)urea tmp52fbn6jp_chebi_relaxed.owl 0 C33H44N4O5 InChI=1S/C33H44N4O5/c1-22-20-37(23(2)21-38)32(39)28-18-26(35-33(40)36-29-14-9-12-25-11-5-6-13-27(25)29)15-16-30(28)42-24(3)10-7-8-17-41-31(22)19-34-4/h5-6,9,11-16,18,22-24,31,34,38H,7-8,10,17,19-21H2,1-4H3,(H2,35,36,40)/t22-,23+,24+,31+/m0/s1 DSXVWRRZDLHRDJ-GPYNCYNASA-N 576.728 576.33117 C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CNC LINCS:LSM-35385 chebi_ontology owl:Class CHEBI:132641 biolink:NamedThing chasmanine A diterpene alkaloid with formula C25H41NO6 that is isolated from several Aconitum species. tmp52fbn6jp_chebi_relaxed.owl Toroko base II|(1alpha,6alpha,14alpha,16beta)-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-8,14-diol|20-ethyl-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diol 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] Reaxys:50490|CBA:337598|CBA:321709|CBA:300080|CBA:335013|CBA:266313|Patent:CN101037412|CAS:5066-78-4|PMID:22628040|CBA:331924|CBA:364496|PMID:21417277|CBA:337610|PMID:27183898|Pubchem:20055812|CBA:377646|Reaxys:7945618|PMID:10978212|PMID:22530673|PMID:19894536|Reaxys:9454564|PMID:12736463|PMID:17401992|CBA:377474|KNApSAcK:C00028038 chebi_ontology owl:Class CHEBI:38166 biolink:NamedThing organic heteropolycyclic compound tmp52fbn6jp_chebi_relaxed.owl organic heteropolycyclic compounds CHEBI:25429|CHEBI:38075 chebi_ontology owl:Class CHEBI:38171 biolink:NamedThing nitro-1,3,5-triazine tmp52fbn6jp_chebi_relaxed.owl nitro-1,3,5-triazines chebi_ontology owl:Class CHEBI:26588 biolink:NamedThing 1,3,5-triazines Any compound with a 1,3,5-triazine skeleton, in which nitrogen atoms replace carbon at positions 1, 3 and 5 of the core benzene ring structure. tmp52fbn6jp_chebi_relaxed.owl s-triazines chebi_ontology owl:Class CHEBI:165620 biolink:NamedThing 2S-Hydroxy-2-isopropylbutano-3S-lactone tmp52fbn6jp_chebi_relaxed.owl (3S,4S)-3-hydroxy-4-methyl-3-propan-2-yloxetan-2-one 0 C7H12O3 InChI=1S/C7H12O3/c1-4(2)7(9)5(3)10-6(7)8/h4-5,9H,1-3H3/t5-,7-/m0/s1 KHKLGIPKSSNKPU-FSPLSTOPSA-N 144.170 144.07864 O1[C@H]([C@@](O)(C(C)C)C1=O)C LIPID_MAPS_instance:LMFA07040002|Chemspider:9084942 chebi_ontology owl:Class CHEBI:49043 biolink:NamedThing beta-lactone tmp52fbn6jp_chebi_relaxed.owl 1,3-lactone|beta-lactones|1,3-lactones chebi_ontology owl:Class CHEBI:144078 biolink:NamedThing dihydroartemisinic acid A monocarboxylic acid that is propanoic acid substituted at position 2 by a (1S,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl group. It is a sesquiterpenoid precursor of the antimalarial drug, artemisinin. tmp52fbn6jp_chebi_relaxed.owl (2R)-2-[(1R)-4beta,7-Dimethyl-1,2,3,4,4abeta,5,6,8abeta-octahydronaphthalen-1alpha-yl]propionic acid|(2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid|dihydroarteannuic acid|dihydroartemisinic acid|(-)-dihydroartemisinic acid 0 C15H24O2 InChI=1S/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/t10-,11-,12+,13+,14+/m1/s1 JYGAZEJXUVDYHI-DGTMBMJNSA-N 236.355 236.17763 [C@@]12(CCC(=C[C@@]2([C@@](CC[C@H]1C)([C@@H](C)C(O)=O)[H])[H])C)[H] PMID:22247290|PMID:17295513|PMID:30154807|CAS:85031-59-0|PMID:28566563|MetaCyc:CPD-7559|PMID:29311435|PMID:28846664|PMID:20050663|KNApSAcK:C00030130 chebi_ontology owl:Class CHEBI:174094 biolink:NamedThing 2-Phenylethyl 2-furancarboxylate tmp52fbn6jp_chebi_relaxed.owl 2-phenylethyl uran-2-carboxylate 0 C13H12O3 InChI=1S/C13H12O3/c14-13(12-7-4-9-15-12)16-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2 QKPSYARWSBJEDY-UHFFFAOYSA-N 216.236 216.07864 O(CCC1=CC=CC=C1)C(=O)C=2OC=CC2 Chemspider:220359|HMDB:HMDB0037723|CAS:7149-32-8 chebi_ontology owl:Class CHEBI:146009 biolink:NamedThing 7,9,10-trihydroxy-3-(2-oxopropyl)-1H-benzo[g]isochromen-1-one This is compound 4 in pmid:31045362 tmp52fbn6jp_chebi_relaxed.owl 7,9,10-trihydroxy-3-(2-oxopropyl)-1H-benzo[g]isochromen-1-one|7,9,10-trihydroxy-3-(2-oxopropyl)-1H-naphtho[2,3-c]pyran-1-one 0 C16H12O6 InChI=1S/C16H12O6/c1-7(17)2-11-5-9-3-8-4-10(18)6-12(19)13(8)15(20)14(9)16(21)22-11/h3-6,18-20H,2H2,1H3 VJOFKHCSFNJVLR-UHFFFAOYSA-N 300.266 300.06339 C=12C(=C3C(=CC(=CC3=CC1C=C(OC2=O)CC(C)=O)O)O)O PMID:31045362 chebi_ontology owl:Class CHEBI:146280 biolink:NamedThing naphtho-alpha-pyrone Any naphthopyran whose skeleton consists of a naphathalene ring system ortho-fused to an alpha-pyrone. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:94251 biolink:NamedThing 3-bromo-7-[[5-(2-nitrophenyl)-2-furanyl]methylidene]-8-thiazolo[4,5]imidazo[1,2-b]pyridinone tmp52fbn6jp_chebi_relaxed.owl 0 C19H9BrN4O4S InChI=1S/C19H9BrN4O4S/c20-10-7-13-17(21-9-10)23-18(25)16(29-19(23)22-13)8-11-5-6-15(28-11)12-3-1-2-4-14(12)24(26)27/h1-9H DQOOAEOXHMQCIQ-UHFFFAOYSA-N 469.269 467.95279 C1=CC=C(C(=C1)C2=CC=C(O2)C=C3C(=O)N4C5=NC=C(C=C5N=C4S3)Br)[N+](=O)[O-] LINCS:LSM-4874 chebi_ontology owl:Class CHEBI:46908 biolink:NamedThing imidazopyridine tmp52fbn6jp_chebi_relaxed.owl imidazopyridines chebi_ontology owl:Class CHEBI:147271 biolink:NamedThing 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-D-glucitol An amino disaccharide that is the 3-O-beta-D-galactopyranoside of 2-acetamido-2-deoxy-D-glucitol. tmp52fbn6jp_chebi_relaxed.owl 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-D-glucitol|N-[(2S,3R,4R,5R)-1,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]acetamide|WURCS=2.0/2,2,1/[h2122h_2*NCC/3=O][a2112h-1b_1-5]/1-2/a3-b1 0 C14H27NO11 InChI=1S/C14H27NO11/c1-5(19)15-6(2-16)13(9(21)7(20)3-17)26-14-12(24)11(23)10(22)8(4-18)25-14/h6-14,16-18,20-24H,2-4H2,1H3,(H,15,19)/t6-,7+,8+,9+,10-,11-,12+,13+,14-/m0/s1 SZTCNEFCDPPBEG-ZBELOFFLSA-N 385.366 385.15841 O1[C@@H](O[C@H]([C@@H](NC(=O)C)CO)[C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO GlyTouCan:G08066KX|GlyGen:G08066KX chebi_ontology owl:Class CHEBI:139159 biolink:NamedThing alpha-D-galacturonosyl-[(1->2)-alpha-L-rhamnosyl-(1->4)-alpha-D-galacturonosyl]n polyanion A polyanionic polymer obtained by deprotonation of the carboxy groups of alpha-D-galacturonosyl-[(1->2)-alpha-L-rhamnosyl-(1->4)-alpha-D-galacturonosyl]n; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl alpha-D-galacturonosyl-[(1->2)-alpha-L-rhamnosyl-(1->4)-alpha-D-galacturonosyl]n -2 (C12H17O10)n.C6H9O7 chebi_ontology owl:Class CHEBI:33721 biolink:NamedThing carbohydrate acid anion tmp52fbn6jp_chebi_relaxed.owl carbohydrate acid anions|carbohydrate acid anion chebi_ontology owl:Class CHEBI:176024 biolink:NamedThing 8-Hydroxyhyperforin 8,1-hemiacetal tmp52fbn6jp_chebi_relaxed.owl (1R,3R,4R,5S,7R,8S)-8-hydroxy-4-methyl-1,5,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)-9-oxatricyclo[5.2.1.03,8]decane-2,10-dione 0 C35H52O5 InChI=1S/C35H52O5/c1-22(2)13-12-18-31(11)27(15-14-23(3)4)21-32(19-16-24(5)6)29(37)33(20-17-25(7)8)30(38)34(31,28(36)26(9)10)35(32,39)40-33/h13-14,16-17,26-27,39H,12,15,18-21H2,1-11H3/t27-,31+,32+,33?,34+,35-/m0/s1 IFUPNXPBDBNEAO-YYFYBKBNSA-N 552.796 552.38147 O1[C@]2(O)[C@]3([C@@]([C@H](C[C@@]2(C(=O)[C@@]1(C3=O)CC=C(C)C)CC=C(C)C)CC=C(C)C)(CCC=C(C)C)C)C(=O)C(C)C Chemspider:10235549 chebi_ontology owl:Class CHEBI:105976 biolink:NamedThing N-(5-methyl-3-isoxazolyl)-2-[[6-(4-methylphenyl)-3-pyridazinyl]thio]acetamide tmp52fbn6jp_chebi_relaxed.owl 0 C17H16N4O2S InChI=1S/C17H16N4O2S/c1-11-3-5-13(6-4-11)14-7-8-17(20-19-14)24-10-16(22)18-15-9-12(2)23-21-15/h3-9H,10H2,1-2H3,(H,18,21,22) YBGIIPJBBGDYFB-UHFFFAOYSA-N 340.401 340.09940 CC1=CC=C(C=C1)C2=NN=C(C=C2)SCC(=O)NC3=NOC(=C3)C LINCS:LSM-17337 chebi_ontology owl:Class CHEBI:113899 biolink:NamedThing (2R)-2-[(4R,5R)-8-(2-methoxyphenyl)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol tmp52fbn6jp_chebi_relaxed.owl 0 C28H40N2O6S InChI=1S/C28H40N2O6S/c1-20-16-30(21(2)19-31)37(32,33)28-10-9-23(24-7-5-6-8-25(24)34-4)15-26(28)36-27(20)18-29(3)17-22-11-13-35-14-12-22/h5-10,15,20-22,27,31H,11-14,16-19H2,1-4H3/t20-,21-,27+/m1/s1 XVNXZMOLFFKQAU-GNMOFYLKSA-N 532.694 532.26071 C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)CC4CCOCC4)[C@H](C)CO LINCS:LSM-25331 chebi_ontology owl:Class CHEBI:126473 biolink:NamedThing N-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]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 tmp52fbn6jp_chebi_relaxed.owl 0 C35H53N3O6S InChI=1S/C35H53N3O6S/c1-26-22-38(27(2)25-39)35(40)32-21-30(36-45(41,42)31-16-9-6-10-17-31)18-19-33(32)44-28(3)13-11-12-20-43-34(26)24-37(4)23-29-14-7-5-8-15-29/h6,9-10,16-19,21,26-29,34,36,39H,5,7-8,11-15,20,22-25H2,1-4H3/t26-,27+,28-,34+/m1/s1 NIQNUTWSSZLHED-PWTWFPBBSA-N 643.879 643.36551 C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CCCCC4 LINCS:LSM-38037 chebi_ontology owl:Class CHEBI:47742 biolink:NamedThing (8aS)-7-[(6-chloronaphthalen-2-yl)sulfonyl]-8a-(methoxymethyl)-1'-pyridin-4-yltetrahydro-5H-spiro[1,3-oxazolo[3,2-a]pyrazine-2,4'-piperidin]-5-one tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:48275 biolink:NamedThing oxazolopyrazine tmp52fbn6jp_chebi_relaxed.owl oxazolopyrazines chebi_ontology owl:Class CHEBI:68719 biolink:NamedThing chaetochromin B A biaryl that is 2,2',3,3'-tetrahydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione substituted by hydroxy groups at positions 5, 5', 6, 6', 8 and 8' and methyl groups at positions 2, 2', 3 and 3' (the 2R,2'S,3R,3'R stereoisomer). It has been isolated from Chaetomium gracile. tmp52fbn6jp_chebi_relaxed.owl (2R,2'S,3R,3'R)-5,5',6,6',8,8'-hexahydroxy-2,2',3,3'-tetramethyl-2,2',3,3'-tetrahydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione 0 C30H26O10 InChI=1S/C30H26O10/c1-9-11(3)39-19-5-13-21(15(31)7-17(33)23(13)29(37)25(19)27(9)35)22-14-6-20-26(28(36)10(2)12(4)40-20)30(38)24(14)18(34)8-16(22)32/h5-12,31-34,37-38H,1-4H3/t9-,10-,11-,12+/m1/s1 RHNVLFNWDGWACV-KKOKHZNYSA-N 546.52140 546.15260 C[C@H]1Oc2cc3c(c(O)cc(O)c3c(O)c2C(=O)[C@@H]1C)-c1c(O)cc(O)c2c(O)c3C(=O)[C@H](C)[C@H](C)Oc3cc12 PMID:3594673|Chemspider:24672344|Reaxys:5787639 chebi_ontology owl:Class CHEBI:64986 biolink:NamedThing benzochromenone A benzochromene in which the heterotricyclic ring system is substituted by an oxo group. tmp52fbn6jp_chebi_relaxed.owl benzochromenones chebi_ontology owl:Class CHEBI:76189 biolink:NamedThing timnodonoyl bioconjugate A bioconjugate obtained by coupling of timnodonic acid to another biomolecule (e.g. coenzyme A, an acyl-carrier protein, a phospholipid, an oligosaccharide, a nucleic acid etc.), which for the sake of convenience, is represented by an R group. tmp52fbn6jp_chebi_relaxed.owl (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoic acid bioconjugate|(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-R|(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl bioconjugate|(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl bioconjugate|timnodonic acid bioconjugate|20:5(omega-3)-R|(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl-R|(5Z,8Z,11Z,14Z,17Z)-icosapentaenoic acid bioconjugate 0 C20H29OR 285.444 285.22184 CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([*])=O chebi_ontology owl:Class CHEBI:64985 biolink:NamedThing bioconjugate A molecular entity consisting of at least 2 biological molecules covalently linked together. tmp52fbn6jp_chebi_relaxed.owl bio-conjugate|bio-conjugates|bioconjugates Wikipedia:Bioconjugate chebi_ontology owl:Class CHEBI:126785 biolink:NamedThing N-[[(2R,3R,4R)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methoxyethyl)acetamide tmp52fbn6jp_chebi_relaxed.owl 0 C21H30N2O4 InChI=1S/C21H30N2O4/c1-15(25)22(11-12-27-2)13-18-20(16-7-4-3-5-8-16)19(14-24)23(18)21(26)17-9-6-10-17/h3-5,7-8,17-20,24H,6,9-14H2,1-2H3/t18-,19-,20+/m0/s1 OSQWNWVEMCGIBH-SLFFLAALSA-N 374.475 374.22056 CC(=O)N(CCOC)C[C@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3 LINCS:LSM-38348 chebi_ontology owl:Class CHEBI:138840 biolink:NamedThing MMP9 inhibitor I A hydroxamic acid that is N-hydroxy-3-methylbenzamide in which the the hydrogens at positions 2 and 5 have been replaced by benzyl[(4-methoxyphenyl)sulfonyl]amino and (diethylamino)methyl groups, respectively. It is a cell-permeable, potent, selective, and reversible inhibitor of matrix metallopeptidase-9 (MMP-9, EC 3.4.24.35). tmp52fbn6jp_chebi_relaxed.owl 2-{benzyl[(4-methoxyphenyl)sulfonyl]amino}-5-[(diethylamino)methyl]-N-hydroxy-3-methylbenzamide|MMP9-I 0 C27H33N3O5S InChI=1S/C27H33N3O5S/c1-5-29(6-2)18-22-16-20(3)26(25(17-22)27(31)28-32)30(19-21-10-8-7-9-11-21)36(33,34)24-14-12-23(35-4)13-15-24/h7-17,32H,5-6,18-19H2,1-4H3,(H,28,31) WRNMBFWQBKEBIX-UHFFFAOYSA-N 511.635 511.21409 C=1(C=C(C=C(C1N(S(C=2C=CC(=CC2)OC)(=O)=O)CC=3C=CC=CC3)C(=O)NO)CN(CC)CC)C CAS:1177749-58-4|Reaxys:9095110 chebi_ontology owl:Class CHEBI:24650 biolink:NamedThing hydroxamic acid A compound, RkE(=O)lNHOH, derived from an oxoacid RkE(=O)l(OH) (l =/= 0) by replacing -OH with -NHOH, and derivatives thereof. Specific examples of hydroxamic acids are preferably named as N-hydroxy amides. tmp52fbn6jp_chebi_relaxed.owl N-hydroxy-amides|hydroxamic acids|N-hydroxyamides|N-hydroxy amides|N-hydroxy amide|N-hydroxy-amide|N-hydroxyamide chebi_ontology owl:Class CHEBI:19422 biolink:NamedThing 2-L-bromohistidine tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:83822 biolink:NamedThing non-proteinogenic L-alpha-amino acid Any L-alpha-amino acid which is not a member of the group of 23 proteinogenic amino acids. tmp52fbn6jp_chebi_relaxed.owl non-proteinogenic L-alpha-amino acids chebi_ontology owl:Class CHEBI:155665 biolink:NamedThing N-[(2R,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R,6S)-5-Acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(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-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-3,6-dihydroxyoxan-2-yl]methoxy]-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-3-yl]acetamide tmp52fbn6jp_chebi_relaxed.owl Fuc(a1-2)Gal(b1-3)GlcNAc(b1-3)[Fuc(a1-2)]Gal(b1-3)[Fuc(a1-2)Gal(b1-4)GlcNAc(b1-6)]a-GalNAc|6-deoxy-alpha-L-galacto-hexopyranosyl-(1->2)-beta-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->3)-[6-deoxy-alpha-L-galacto-hexopyranosyl-(1->2)]-beta-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-hexopyranosyl-(1->6)]-2-acetamido-2-deoxy-alpha-D-galacto-hexopyranose|WURCS=2.0/4,9,8/[a2112h-1a_1-5_2*NCC/3=O][a2112h-1b_1-5][a1221m-1a_1-5][a2122h-1b_1-5_2*NCC/3=O]/1-2-3-4-2-3-4-2-3/a3-b1_a6-g1_b2-c1_b3-d1_d3-e1_e2-f1_g4-h1_h2-i1 0 C60H101N3O43 InChI=1S/C60H101N3O43/c1-13-28(72)37(81)42(86)55(91-13)104-49-40(84)31(75)19(7-64)96-58(49)100-45-23(11-68)99-53(25(36(45)80)61-16(4)69)90-12-24-35(79)46(26(52(89)94-24)62-17(5)70)101-60-51(106-57-44(88)39(83)30(74)15(3)93-57)48(34(78)22(10-67)98-60)103-54-27(63-18(6)71)47(33(77)21(9-66)95-54)102-59-50(41(85)32(76)20(8-65)97-59)105-56-43(87)38(82)29(73)14(2)92-56/h13-15,19-60,64-68,72-89H,7-12H2,1-6H3,(H,61,69)(H,62,70)(H,63,71)/t13-,14-,15-,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-/m0/s1 CMEWOFIMWOWNJT-JDAPPHCYSA-N 1552.446 1551.58088 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]3[C@@H](O)[C@H](O[C@H](O)[C@@H]3NC(=O)C)CO[C@@H]4O[C@@H]([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]6O)C)CO)[C@H](O)[C@H]4NC(=O)C)CO)O[C@@H]([C@@H]1O)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[C@@H]9O[C@H]([C@@H](O)[C@@H](O)[C@@H]9O)C)CO)[C@H]7NC(=O)C)CO GlyGen:G99372JL|GlyTouCan:G99372JL chebi_ontology owl:Class CHEBI:128057 biolink:NamedThing [(2S,3R)-3-phenyl-1-(3-pyridinylmethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol tmp52fbn6jp_chebi_relaxed.owl 0 C21H24F3N3O InChI=1S/C21H24F3N3O/c22-21(23,24)8-10-26-14-20(15-26)19(17-6-2-1-3-7-17)18(13-28)27(20)12-16-5-4-9-25-11-16/h1-7,9,11,18-19,28H,8,10,12-15H2/t18-,19-/m1/s1 DTGNUWWJEOCQPO-RTBURBONSA-N 391.431 391.18715 C1C2(CN1CCC(F)(F)F)[C@@H]([C@H](N2CC3=CN=CC=C3)CO)C4=CC=CC=C4 LINCS:LSM-39613 chebi_ontology owl:Class CHEBI:78599 biolink:NamedThing (gamma-L-glutamyl) N-terminal alpha-amino-acid zwitterionic residue A zwitterionic group obtained by transfer of a proton from the carboxy to the amino group of any (gamma-L-glutamyl) N-terminal alpha-amino-acid residue; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl (gamma-L-glutamyl) N-terminal alpha-amino-acid residue 0 C7H10N2O4R 186.166 186.06406 [NH3+][C@@H](CCC(=O)N[C@@H]([*])C(-*)=O)C([O-])=O chebi_ontology owl:Class CHEBI:64768 biolink:NamedThing zwitterionic group A neutral group having formal unit electrical charges of opposite sign on non-adjacent atoms. tmp52fbn6jp_chebi_relaxed.owl zwitterionic groups chebi_ontology owl:Class CHEBI:76555 biolink:NamedThing (11Z)-3-oxooctadecenoyl-CoA(4-) A 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z)-3-oxooctadecenoyl-CoA; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl 3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(11Z)-3-oxooctadec-11-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}|3-oxo-C18:1(n-7)-CoA(4-)|3-oxo-(11Z)-octadecenoyl-CoA(4-)|3-oxo-(11Z)-octadecenoyl-CoA|3-keto-(11Z)-octadecenoyl-coenzyme A(4-)|(11Z)-3-oxooctadecenoyl-coenzyme A(4-)|(11Z)-3-ketooctadecenoyl-coenzyme A(4-)|3-oxo-(11Z)-octadecenoyl-coenzyme A(4-)|(11Z)-3-ketooctadecenoyl-CoA(4-)|3-keto-(11Z)-octadecenoyl-CoA(4-) -4 C39H62N7O18P3S InChI=1S/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h9-10,25-26,28,32-34,38,50-51H,4-8,11-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b10-9-/t28-,32-,33-,34+,38-/m1/s1 OUROWZUTGFHRJE-SAIINBSPSA-J 1041.93200 1041.31068 CCCCCC\C=C/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 chebi_ontology owl:Class CHEBI:83139 biolink:NamedThing long-chain fatty acyl-CoA(4-) A fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of any long-chain fatty acyl-CoA; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl a long-chain fatty acyl-CoA -4 C22H31N7O17P3SR 790.507 790.07100 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 MetaCyc:Long-Chain-Acyl-CoAs chebi_ontology owl:Class CHEBI:157303 biolink:NamedThing N-[(2R,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-[(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 tmp52fbn6jp_chebi_relaxed.owl WURCS=2.0/4,5,4/[a2112h-1a_1-5_2*NCC/3=O][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-2-3-3-4/a3-b1_a6-c1_c3-d1_c4-e1|2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->3)-[6-deoxy-alpha-L-galacto-hexopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->6)-[beta-D-galacto-hexopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galacto-hexopyranose|GlcNAc(b1-3)[Fuc(a1-4)]GlcNAc(b1-6)[Gal(b1-3)]a-GalNAc 0 C36H61N3O25 InChI=1S/C36H61N3O25/c1-9-20(46)25(51)27(53)35(57-9)62-29-15(7-42)61-33(19(39-12(4)45)31(29)64-34-17(37-10(2)43)24(50)21(47)13(5-40)59-34)56-8-16-23(49)30(18(32(55)58-16)38-11(3)44)63-36-28(54)26(52)22(48)14(6-41)60-36/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 OMZYOYNDITVGOI-SUCUVYFVSA-N 935.880 935.35941 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](OC[C@H]3O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O)[C@@H]1NC(=O)C)CO)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5NC(=O)C)CO GlyTouCan:G14693JJ|GlyGen:G14693JJ 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. tmp52fbn6jp_chebi_relaxed.owl carbohydrates and their derivatives|carbohydrates and derivatives chebi_ontology owl:Class CHEBI:158454 biolink:NamedThing Ile-His-Asn tmp52fbn6jp_chebi_relaxed.owl (2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid 0 C16H26N6O5 InChI=1S/C16H26N6O5/c1-3-8(2)13(18)15(25)21-10(4-9-6-19-7-20-9)14(24)22-11(16(26)27)5-12(17)23/h6-8,10-11,13H,3-5,18H2,1-2H3,(H2,17,23)(H,19,20)(H,21,25)(H,22,24)(H,26,27)/t8-,10-,11-,13-/m0/s1 ZXIGYKICRDFISM-DJFWLOJKSA-N 382.421 382.19647 O=C(N[C@@H](CC=1NC=NC1)C(=O)N[C@@H](CC(=O)N)C(O)=O)[C@@H](N)[C@H](CC)C chebi_ontology owl:Class CHEBI:62729 biolink:NamedThing 3-(all-trans-polyprenyl)benzene-1,2-diol Any member of the class of catechols that is catechol in which the hydrogen at position 3 is substituted by an all-trans-polyprenyl group. tmp52fbn6jp_chebi_relaxed.owl 3-(all-trans-polyprenyl)benzene-1,2-diol|2-all-trans-polyprenyl-6-hydroxyphenol|3-(all-trans-polyprenyl)catechol|3-(all-trans-polyprenyl)catechols 0 C6H6O2(C5H8)n PMID:8703953|PMID:10419476 chebi_ontology owl:Class CHEBI:33566 biolink:NamedThing catechols Any compound containing an o-diphenol component. tmp52fbn6jp_chebi_relaxed.owl 1,2-benzenediols|a catechol|benzene-1,2-diols 0 C6H2O2R4 106.079 106.00548 OC1=C(O)C(*)=C(*)C(*)=C1* KEGG:C15571 CHEBI:13628|CHEBI:134187|CHEBI:18862 chebi_ontology owl:Class CHEBI:96717 biolink:NamedThing (2S)-2-[(4R,5S)-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 tmp52fbn6jp_chebi_relaxed.owl 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-/m1/s1 GVDJVSBPXRZCOM-YZIHRLCOSA-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-8096 chebi_ontology owl:Class CHEBI:5017 biolink:NamedThing ferredoxin A protein containing more than one iron and acid-labile sulfur, that displays electron-transfer activity but not classical enzyme function. tmp52fbn6jp_chebi_relaxed.owl Ferredoxin|ferredoxin KEGG:C01695|CAS:9040-09-9 chebi_ontology owl:Class CHEBI:35135 biolink:NamedThing iron-sulfur protein A protein in which iron is coordinated with cysteine sulfur and also with inorganic sulfur. tmp52fbn6jp_chebi_relaxed.owl Fe-S protein|iron-sulphur protein|Fe-S proteins|iron-sulfur proteins COMe:PRX000007 chebi_ontology owl:Class CHEBI:28210 biolink:NamedThing 2-amino-4-oxo-6-(erythro-1,2,3-trihydroxypropyl)-7,8-dihydroxypteridine triphosphate tmp52fbn6jp_chebi_relaxed.owl CHEBI:1007|CHEBI:19461 chebi_ontology owl:Class CHEBI:36942 biolink:NamedThing pterin phosphate tmp52fbn6jp_chebi_relaxed.owl pterin phosphates chebi_ontology owl:Class CHEBI:18412 biolink:NamedThing N(omega)-phospho-L-arginine An arginine derivative that is L-arginine substituted by a phosphono group at N(omega)-position. tmp52fbn6jp_chebi_relaxed.owl Phosphoarginine|N(5)-[imino(phosphonoamino)methyl]-L-ornithine|N-Phospho-L-arginine|N(omega)-Phospho-L-arginine|Arginine phosphate|N5-[Imino(phosphonoamino)methyl]L-ornithine|(2S)-2-amino-5-{[imino(phosphonoamino)methyl]amino}pentanoic acid|omega-N-phospho-L-arginine|omega-N-Phosphoarginine|Phosphoarginine A|L-Arginine phosphate|N-phospho-L-arginine|alpha-amino-delta-phosphonoguanidinovaleric acid|L-Arginine-NG-phosphoric acid|Phospho-L-arginine|N(omega)-phosphono-L-arginine 0 C6H15N4O5P InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/t4-/m0/s1 CCTIOCVIZPCTGO-BYPYZUCNSA-N 254.18102 254.07801 N[C@@H](CCCNC(=N)NP(O)(O)=O)C(O)=O CAS:1189-11-3|KEGG:C05945|HMDB:HMDB0029438|PMID:7371925|Beilstein:1729410|Reaxys:1729410|PMID:891981|PMID:2836197 CHEBI:26052|CHEBI:7066|CHEBI:6187|CHEBI:12612|CHEBI:25686 chebi_ontology owl:Class CHEBI:83965 biolink:NamedThing L-arginine derivative A proteinogenic amino acid derivative resulting from reaction of L-arginine at the amino group, the carboxy group, or the guanidyl group, or from the replacement of any hydrogen of L-arginine by a heteroatom. tmp52fbn6jp_chebi_relaxed.owl L-arginine derivatives chebi_ontology owl:Class CHEBI:70689 biolink:NamedThing (+)-(3R)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol A diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. tmp52fbn6jp_chebi_relaxed.owl 4-[(3R,6E)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-en-1-yl]benzene-1,2-diol 0 C19H22O4 InChI=1S/C19H22O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h1,3,5-6,8-10,12-13,16,20-23H,2,4,7,11H2/b3-1+/t16-/m1/s1 RECNHCLFPNYLCU-BCMPFUBYSA-N 314.37560 314.15181 O[C@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)c(O)c1 Reaxys:21038423 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. tmp52fbn6jp_chebi_relaxed.owl a secondary alcohol|Secondary alcohol|R-CHOH-R'|secondary alcohols 0 CH2OR2 30.026 30.01056 *C(*)O KEGG:C01612|KEGG:C00432 CHEBI:13425|CHEBI:58662|CHEBI:13686|CHEBI:8741|CHEBI:9077|CHEBI:26617 chebi_ontology owl:Class CHEBI:161242 biolink:NamedThing Cys-Cys-Ile tmp52fbn6jp_chebi_relaxed.owl (2S,3S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulanylpropanoyl]amino]-3-sulanylpropanoyl]amino]-3-methylpentanoic acid 0 C12H23N3O4S2 InChI=1S/C12H23N3O4S2/c1-3-6(2)9(12(18)19)15-11(17)8(5-21)14-10(16)7(13)4-20/h6-9,20-21H,3-5,13H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)/t6-,7-,8-,9-/m0/s1 XRJFPHCGGQOORT-JBDRJPRFSA-N 337.450 337.11300 SC[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H]([C@H](CC)C)C(O)=O chebi_ontology owl:Class CHEBI:84612 biolink:NamedThing 8-(4-chlorophenylthio)-cAMP A 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a 4-chlorophenylthio group. tmp52fbn6jp_chebi_relaxed.owl 8-(4-chlorophenylthio)-3',5'-cyclic AMP|8-(4-chlorophenylthio)adenosine cyclic 3',5'-phosphate|8-((4-Chlorophenyl)thio)cyclic-3',5'-amp|8-Parachlorophenylthio camp|(4aR,6R,7R,7aS)-6-{6-amino-8-[(4-chlorophenyl)sulfanyl]-9H-purin-9-yl}-2,7-dihydroxytetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-2-one|8-CPT-cAMP|8-(4-chlorophenylthio)-cyclic AMP 0 C16H15ClN5O6PS InChI=1S/C16H15ClN5O6PS/c17-7-1-3-8(4-2-7)30-16-21-10-13(18)19-6-20-14(10)22(16)15-11(23)12-9(27-15)5-26-29(24,25)28-12/h1-4,6,9,11-12,15,23H,5H2,(H,24,25)(H2,18,19,20)/t9-,11-,12-,15-/m1/s1 AAZMHPMNAVEBRE-SDBHATRESA-N 471.81200 471.01692 Nc1ncnc2n([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c(Sc3ccc(Cl)cc3)nc12 PMID:24586238|PMID:24605759|Reaxys:598763|CAS:41941-66-6|PMID:23382200 chebi_ontology owl:Class CHEBI:19834 biolink:NamedThing 3',5'-cyclic purine nucleotide tmp52fbn6jp_chebi_relaxed.owl 3',5'-cyclic purine nucleotides chebi_ontology owl:Class CHEBI:49618 biolink:NamedThing gadolinium(3+) tmp52fbn6jp_chebi_relaxed.owl GADOLINIUM ION|gadolinium(3+)|gadolinium(3+) ion|Gd(3+)|gadolinium(III) cation +3 Gd InChI=1S/Gd/q+3 RJOJUSXNYCILHH-UHFFFAOYSA-N 157.25000 157.92246 [Gd+3] PDBeChem:GD|Gmelin:15988|CAS:22541-19-1 CHEBI:33518|CHEBI:49617|CHEBI:49619 chebi_ontology owl:Class CHEBI:27153 biolink:NamedThing monoatomic trication tmp52fbn6jp_chebi_relaxed.owl monoatomic trications|trivalent inorganic cations +3 0.00000 [*+3] chebi_ontology owl:Class CHEBI:136753 biolink:NamedThing L-arabino-1,4-lactone-5-phosphate(2-) An organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of L-arabino-1,4-lactone-5-phosphate. Major microspecies at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl L-arabino-1,4-lactone 5-phosphate|[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl phosphate|L-arabinono-1,4-lactone-5-phosphate(2-) -2 C5H7O8P InChI=1S/C5H9O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-4,6-7H,1H2,(H2,9,10,11)/p-2/t2-,3-,4+/m0/s1 BBDKIROTABXPPX-YVZJFKFKSA-L 226.078 225.98895 O1[C@H]([C@@H]([C@H](C1=O)O)O)COP([O-])(=O)[O-] PMID:24955762 chebi_ontology owl:Class CHEBI:64108 biolink:NamedThing 8-bromo-3',5'-cyclic GMP A 3',5'-cyclic purine nucleotide that is 3',5'-cyclic GMP bearing an additional bromo substituent at position 8 on the guanine ring. A membrane permeable cGMP analogue that activates protein kinase G (PKG). It is 4.3-fold more potent than cGMP in activating PKG1alpha and promotes relaxation of tracheal and vascular smooth muscle tissue in vitro. tmp52fbn6jp_chebi_relaxed.owl 8-Br-Cyclic GMP|8-Bromocyclic GMP|8-Bromocyclic guanosine monophosphate|8-bromoguanosine 3',5'-(hydrogen phosphate)|8-Bromoguanosine 3',5'-monophosphate|8-Bromo-cgmp|8-Br-cGMP|8-Bromoguanosine 3',5'-cyclic monophosphate 0 C10H11BrN5O7P InChI=1S/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/t2-,4-,5-,8-/m1/s1 YUFCOOWNNHGGOD-UMMCILCDSA-N 424.10100 422.95795 Nc1nc2n([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1 KEGG:C13817|PMID:18841072|CAS:31356-94-2|Wikipedia:8-Bromoguanosine_3',5'-cyclic_monophosphate|PMID:10703694|PMID:21918260|PMID:18509055|Reaxys:1233440 chebi_ontology owl:Class CHEBI:37141 biolink:NamedThing organobromine compound A compound containing at least one carbon-bromine bond. tmp52fbn6jp_chebi_relaxed.owl organobromine compounds|organobromides|bromoorganic compound|organobromide|organobromide compound|an organobromine molecule|organobromine compound|organobromide compounds 0 BrR 79.904 78.91834 *Br Wikipedia:Organobromine_compound|MetaCyc:Bromide chebi_ontology owl:Class CHEBI:43907 biolink:NamedThing 2-methylprop-1-ene An alkene that is prop-1-ene substituted by a methyl group at position 2. tmp52fbn6jp_chebi_relaxed.owl 2-methylprop-1-ene|Isobutylene|Isobutene|Isopropylidenemethylene|1,1-Dimethylethylene|2-Methylpropylene 0 C4H8 InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3 VQTUBCCKSQIDNK-UHFFFAOYSA-N 56.10630 56.06260 CC(C)=C PMID:22447372|PDBeChem:MEB|Wikipedia:Isobutylene|PMID:23790119|Reaxys:773645|CAS:115-11-7|PMID:23069604 chebi_ontology owl:Class CHEBI:138675 biolink:NamedThing gas molecular entity Any main group molecular entity that is gaseous at standard temperature and pressure (STP; 0degreeC and 100 kPa). tmp52fbn6jp_chebi_relaxed.owl gas molecular entities|gaseous molecular entities|gaseous molecular entity Wikipedia:https://en.wikipedia.org/wiki/Gas chebi_ontology owl:Class CHEBI:50864 biolink:NamedThing insulin-sensitizing drug An agent which overcomes insulin resistance by activation of the peroxisome proliferator activated receptor gamma (PPAR-gamma). tmp52fbn6jp_chebi_relaxed.owl peroxisome proliferator-activated receptor gamma agonist|glitazonas|insulin-sensitizing agent|thiazolidinediones|proliferator activated receptor gamma agonist|insulin sensitisers|PPAR-gamma agonists|PPARgamma agonists|proliferator activated receptor gamma agonists|peroxisome proliferator-activated receptor gamma agonists|PPAR-gamma agonist|insulin sensitizers|glitazone drug|glitazones|insulin-sensitising drug|PPARgamma agonist|tiazolidinedionas chebi_ontology owl:Class CHEBI:48705 biolink:NamedThing agonist Substance which binds to cell receptors normally responding to naturally occurring substances and which produces a response of its own. tmp52fbn6jp_chebi_relaxed.owl agoniste|agonists|agonist|agonista chebi_ontology owl:Class CHEBI:157205 biolink:NamedThing N-[(2R,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-Acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(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 tmp52fbn6jp_chebi_relaxed.owl WURCS=2.0/5,5,4/[a2112h-1a_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5][a1221m-1a_1-5][a2112h-1a_1-5]/1-2-3-4-5/a3-b1_b4-c1_c2-d1_c4-e1|6-deoxy-alpha-L-galacto-hexopyranosyl-(1->2)-[alpha-D-galacto-hexopyranosyl-(1->4)]-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galacto-hexopyranose|Fuc(a1-2)[Gal(a1-4)]Gal(b1-4)GlcNAc(b1-3)a-GalNAc 0 C34H58N2O25 InChI=1S/C34H58N2O25/c1-8-17(43)21(47)23(49)32(53-8)61-29-25(51)27(58-33-24(50)22(48)18(44)11(4-37)55-33)14(7-40)57-34(29)59-26-13(6-39)56-31(15(20(26)46)35-9(2)41)60-28-16(36-10(3)42)30(52)54-12(5-38)19(28)45/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/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 SQFNRGNSIXFEHY-TVWLKLCBSA-N 894.827 894.33287 O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@@H]2[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]2O)CO)O)[C@@H]3O[C@@H]([C@H](O[C@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO GlyGen:G62407IF|GlyTouCan:G62407IF chebi_ontology owl:Class CHEBI:53090 biolink:NamedThing 1,3-dicyclohexylcarbodiimide A carbodiimide compound having a cyclohexyl substituent on both nitrogen atoms. tmp52fbn6jp_chebi_relaxed.owl DCCI|N,N'-dicyclohexylcarbodiimide|Carbodicyclohexylimide|Bis(cyclohexyl)carbodiimide|DCCD|N,N'-methanetetraylbiscyclohexaamine|1,3-Dicyclohexylcarbodiimide|Dicyclohexylcarbodiimide|dicyclohexylmethanediimine|DCC 0 C13H22N2 InChI=1S/C13H22N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h12-13H,1-10H2 QOSSAOTZNIDXMA-UHFFFAOYSA-N 206.32720 206.17830 C1CCC(CC1)N=C=NC1CCCCC1 PMID:17202712|PMID:20688|PMID:15722351|PMID:18189397|PMID:23516095|PMID:16285780|PMID:17107159|PMID:15852862|CAS:538-75-0|PMID:12176098|PMID:9598300|PMID:15355939|Wikipedia:N,N'-Dicyclohexylcarbodiimide|Reaxys:610662|PMID:15656593|Gmelin:51651|PMID:15656597|Beilstein:610662|PMID:17196216|PMID:11578236|PMID:23467002|PMID:23330741|PMID:9230479 chebi_ontology owl:Class CHEBI:53091 biolink:NamedThing carbodiimide Any organonitrogen compound that consists of two primary amino groups joined to a central carbon atom via N=C linkages. tmp52fbn6jp_chebi_relaxed.owl methanediimines|carbodiimide 0 CN2R2 40.02410 40.00615 [*]N=C=N[*] Wikipedia:Carbodiimide 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. tmp52fbn6jp_chebi_relaxed.owl (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 PMID:12932120|Reaxys:9514663 chebi_ontology owl:Class CHEBI:16091 biolink:NamedThing dolichol Any one of a group of prenol derivatives made up of varying numbers of cis-linked isoprene units, terminating in an alpha-saturated isoprenoid group containing an alcohol functional group, with the three isoprene units at the distal end trans-linked. tmp52fbn6jp_chebi_relaxed.owl Dolichol|dolichol|dolichols|alpha-(4-hydroxy-2-methylbutyl)-omega-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]poly[(2Z)-2-methylbut-2-ene-1,4-diyl]|2,3-dihydropolyprenol 0 (C5H8)nC20H36O PMID:21570481|PMID:8486680|PMID:22717794|PMID:23059969|KEGG:C00381|PMID:14739709|PMID:12702274|PMID:20637498 CHEBI:4686|CHEBI:67131|CHEBI:14190|CHEBI:23877|CHEBI:57636 chebi_ontology owl:Class CHEBI:24913 biolink:NamedThing isoprenoid Any lipid formally derived from isoprene (2-methylbuta-1,3-diene), the skeleton of which can generally be discerned in repeated occurrence in the molecule. The skeleton of isoprenoids may differ from strict additivity of isoprene units by loss or shift of a fragment, commonly a methyl group. The class includes both hydrocarbons and oxygenated derivatives. tmp52fbn6jp_chebi_relaxed.owl isoprenoids|isoprenoid LIPID_MAPS_class:LMPR01|PMID:19219049|PMID:12769708 chebi_ontology owl:Class CHEBI:124718 biolink:NamedThing 1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea tmp52fbn6jp_chebi_relaxed.owl 0 C24H32N4O5 InChI=1S/C24H32N4O5/c1-15-13-28(16(2)14-29)23(30)20-11-18(7-10-21(20)33-22(15)12-25-3)27-24(31)26-17-5-8-19(32-4)9-6-17/h5-11,15-16,22,25,29H,12-14H2,1-4H3,(H2,26,27,31)/t15-,16+,22+/m0/s1 SBTJRJPUBKNDRG-WJONJSRFSA-N 456.536 456.23727 C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CNC)[C@H](C)CO LINCS:LSM-36160 chebi_ontology owl:Class CHEBI:93285 biolink:NamedThing 2-furanyl-[4-[2-(4-methoxyphenyl)-5-methyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]methanone tmp52fbn6jp_chebi_relaxed.owl 0 C23H23N5O3 InChI=1S/C23H23N5O3/c1-16-14-22(26-9-11-27(12-10-26)23(29)20-4-3-13-31-20)28-21(24-16)15-19(25-28)17-5-7-18(30-2)8-6-17/h3-8,13-15H,9-12H2,1-2H3 MIISNFZCQYXPLO-UHFFFAOYSA-N 417.461 417.18009 CC1=NC2=CC(=NN2C(=C1)N3CCN(CC3)C(=O)C4=CC=CO4)C5=CC=C(C=C5)OC LINCS:LSM-3636 chebi_ontology owl:Class CHEBI:46848 biolink:NamedThing N-arylpiperazine tmp52fbn6jp_chebi_relaxed.owl N-arylpiperazines chebi_ontology owl:Class CHEBI:68058 biolink:NamedThing protubonine B An acetate ester obtained by the formal condensation of the hydroxy group of the fungal metabolite protubonine A with acetic acid. It has been isolated from Aspergillus species. tmp52fbn6jp_chebi_relaxed.owl (3S,5aR,10bR,11aR)-6-acetyl-3-(2-methylpropyl)-1,4-dioxo-1,2,3,4,5a,6,11,11a-octahydro-10bH-pyrazino[1',2':1,5]pyrrolo[2,3-b]indol-10b-yl acetate 0 C21H25N3O5 InChI=1S/C21H25N3O5/c1-11(2)9-15-19(28)24-17(18(27)22-15)10-21(29-13(4)26)14-7-5-6-8-16(14)23(12(3)25)20(21)24/h5-8,11,15,17,20H,9-10H2,1-4H3,(H,22,27)/t15-,17+,20-,21+/m0/s1 RYCLFSRDBHDCQK-APMMZXSISA-N 399.44030 399.17942 CC(C)C[C@@H]1NC(=O)[C@H]2C[C@]3(OC(C)=O)[C@H](N2C1=O)N(C(C)=O)c1ccccc31 Reaxys:21548698|PMID:21366228 chebi_ontology owl:Class CHEBI:47622 biolink:NamedThing acetate ester Any carboxylic ester where the carboxylic acid component is acetic acid. tmp52fbn6jp_chebi_relaxed.owl acetate esters|Acetyl ester|an acetyl ester|acetyl esters|Acetic ester|acetates|acetate 0 C2H3O2R 59.04400 59.01330 CC(=O)O[*] Wikipedia:Acetate#Esters|KEGG:C01883 CHEBI:13244|CHEBI:22189|CHEBI:2406|CHEBI:13799 chebi_ontology owl:Class CHEBI:163347 biolink:NamedThing Ser-Phe-Gln tmp52fbn6jp_chebi_relaxed.owl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid 0 C17H24N4O6 InChI=1S/C17H24N4O6/c18-11(9-22)15(24)21-13(8-10-4-2-1-3-5-10)16(25)20-12(17(26)27)6-7-14(19)23/h1-5,11-13,22H,6-9,18H2,(H2,19,23)(H,20,25)(H,21,24)(H,26,27)/t11-,12-,13-/m0/s1 FZEUTKVQGMVGHW-AVGNSLFASA-N 380.401 380.16958 O=C(N[C@@H](CCC(=O)N)C(O)=O)[C@@H](NC(=O)[C@@H](N)CO)CC1=CC=CC=C1 chebi_ontology owl:Class CHEBI:154029 biolink:NamedThing CID 91862722 tmp52fbn6jp_chebi_relaxed.owl alpha-D-gluco-hexopyranosyl-(1->2)-alpha-D-gluco-hexopyranosyl-(1->3)-alpha-D-gluco-hexopyranosyl-(1->3)-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)]-beta-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-gluco-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranose|WURCS=2.0/5,14,13/[a2122h-1b_1-5_2*NCC/3=O][a2122h-1a_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2122h-1a_1-5]/1-2-3-4-4-4-5-5-5-4-4-4-4-4/a4-b1_b4-c1_c3-d1_c6-j1_d2-e1_e2-f1_f3-g1_g3-h1_h2-i1_j3-k1_j6-m1_k2-l1_m2-n1|Glc(a1-2)Glc(a1-3)Glc(a1-3)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(b1-4)GlcNAc(a1-4)b-GlcNAc 0 C88H148N2O71 InChI=1S/C88H148N2O71/c1-17(103)89-33-47(117)64(29(13-101)137-75(33)134)151-76-34(90-18(2)104)48(118)65(30(14-102)148-76)152-83-63(133)69(46(116)32(150-83)15-135-77-60(130)68(155-86-72(54(124)40(110)24(8-96)145-86)159-80-59(129)51(121)37(107)21(5-93)140-80)45(115)31(149-77)16-136-84-70(52(122)38(108)22(6-94)143-84)157-78-57(127)49(119)35(105)19(3-91)138-78)156-87-74(56(126)42(112)25(9-97)146-87)161-88-73(55(125)41(111)26(10-98)147-88)160-82-61(131)66(43(113)27(11-99)142-82)153-81-62(132)67(44(114)28(12-100)141-81)154-85-71(53(123)39(109)23(7-95)144-85)158-79-58(128)50(120)36(106)20(4-92)139-79/h19-88,91-102,105-134H,3-16H2,1-2H3,(H,89,103)(H,90,104)/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+,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-/m1/s1 KUYCTNQKTFGPMI-JPYDRNNBSA-N 2370.095 2368.80319 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]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O)O[C@@H]([C@H]1O)CO[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]6O)CO)CO)[C@@H]4O)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](O)[C@@H]8O)CO)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]%10O[C@H]%11O[C@@H]([C@@H](O)[C@H](O[C@H]%12O[C@@H]([C@@H](O)[C@H](O[C@H]%13O[C@@H]([C@@H](O)[C@H](O)[C@H]%13O[C@H]%14O[C@@H]([C@@H](O)[C@H](O)[C@H]%14O)CO)CO)[C@H]%12O)CO)[C@@H]%11O)CO)CO)CO GlyGen:G81371UR|GlyTouCan:G81371UR chebi_ontology owl:Class CHEBI:181252 biolink:NamedThing ((4R)-4-((3R,5R,9S,10S,12R,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycine tmp52fbn6jp_chebi_relaxed.owl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12R,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid 0 C26H43NO5 InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22-,25+,26-/m1/s1 WVULKSPCQVQLCU-LAMMBKDISA-N 449.632 449.31412 O[C@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NCC(O)=O)C)[H])[H])C Chemspider:71044263 chebi_ontology owl:Class CHEBI:36255 biolink:NamedThing bile acid glycine conjugate Amide of a bile acid with glycine. tmp52fbn6jp_chebi_relaxed.owl bile acid glycine conjugates chebi_ontology owl:Class CHEBI:3663 biolink:NamedThing cholesteryl palmitate A cholesterol ester obtained by the formal condensation of cholesterol with palmitic acid. tmp52fbn6jp_chebi_relaxed.owl 16:0 Cholesterol ester|Cholesteryl palmitate|cholesteryl hexadecanoate|CE(16:0)|(3beta)-cholest-5-en-3-ol hexadecanoate|(3beta)-cholest-5-en-3-yl hexadecanoate|Palmitic acid cholesteryl ester|cholesterol palmitate|CE|hexadecanoic acid, cholesteryl ester 0 C43H76O2 InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1 BBJQPKLGPMQWBU-JADYGXMDSA-N 625.06234 624.58453 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](C)CCCC(C)C LIPID_MAPS_instance:LMST01020005|PMID:3734635|PMID:7190843|KEGG:C11251|PMID:3605272|HMDB:HMDB0000885|PMID:26884207|PMID:4147522|Reaxys:2342867|CAS:601-34-3|Beilstein:2342867 CHEBI:84319 chebi_ontology owl:Class CHEBI:17002 biolink:NamedThing cholesteryl ester A sterol ester obtained by formal condensation of the carboxy group of any carboxylic acid with the 3-hydroxy group of cholesterol. tmp52fbn6jp_chebi_relaxed.owl cholesteryl esters|Cholesterol ester|a cholesterol ester|cholesterol esters 0 C28H45O2R 413.65570 413.34196 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC([*])=O)[C@H](C)CCCC(C)C PMID:2474544|KEGG:C02530 CHEBI:13983|CHEBI:23205|CHEBI:3660 chebi_ontology owl:Class CHEBI:127658 biolink:NamedThing LSM-39215 tmp52fbn6jp_chebi_relaxed.owl 0 C25H31FN2O5S InChI=1S/C25H31FN2O5S/c1-5-7-19-10-11-24-22(12-19)33-23(17(2)14-28(18(3)16-29)34(24,31)32)15-27(4)25(30)20-8-6-9-21(26)13-20/h5-13,17-18,23,29H,14-16H2,1-4H3/t17-,18+,23-/m0/s1 HLWQBWVHAFMNAR-IXFSTUDKSA-N 490.589 490.19377 CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@H](C)CO LINCS:LSM-39215 chebi_ontology owl:Class CHEBI:124650 biolink:NamedThing (2R,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one tmp52fbn6jp_chebi_relaxed.owl 0 C26H34F3N3O3 InChI=1S/C26H34F3N3O3/c1-17-13-32(18(2)16-33)25(34)22-12-21(30(3)4)10-11-23(22)35-24(17)15-31(5)14-19-6-8-20(9-7-19)26(27,28)29/h6-12,17-18,24,33H,13-16H2,1-5H3/t17-,18+,24+/m1/s1 MFZVISJYBZETPX-YTZAWJCFSA-N 493.563 493.25523 C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO LINCS:LSM-36092 chebi_ontology owl:Class CHEBI:83565 biolink:NamedThing (trifluoromethyl)benzenes An organofluorine compound that is (trifluoromethyl)benzene and derivatives arising from substitution of one or more of the phenyl hydrogens. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:68698 biolink:NamedThing rotiorinol B An azaphilone that is 9,9a-dihydro-2H-furo[3,2-g]isochromen-2-one substituted by an acetyl group at position 3, a hydroxy group at position 9 a 5-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl group at position 6 and a methyl group at position 9a. It has been isolated from Chaetomium cupreum. tmp52fbn6jp_chebi_relaxed.owl 6-acetyl-3-(5-hydroxy-3,5-dimethyl-1E,3E-heptadienyl)-9R-hydroxy-8a(R)-methyl-7H-furo[2,3-g]-2-benzopyran-7-one|(9R,9aR)-3-acetyl-9-hydroxy-6-[(1E,3E)-5-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl]-9a-methyl-9,9a-dihydro-2H-furo[3,2-g]isochromen-2-one 0 C23H28O6 InChI=1S/C23H28O6/c1-6-22(4,27)11-13(2)7-8-16-9-15-10-18-19(14(3)24)21(26)29-23(18,5)20(25)17(15)12-28-16/h7-12,18-20,25,27H,6H2,1-5H3/b8-7+,13-11+/t18?,19?,20-,22?,23-/m1/s1 YRXFYJLGTKETDE-UZOHKBMQSA-N 400.46480 400.18859 CCC(C)(O)\C=C(C)\C=C\C1=CC2=CC3C(C(C)=O)C(=O)O[C@@]3(C)[C@H](O)C2=CO1 Reaxys:15840536|Chemspider:9727827|PMID:16792406 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. tmp52fbn6jp_chebi_relaxed.owl tertiary alcohol|tertiary alcohols 0 C4H7OR3 71.09780 71.04969 OC(C[*])(C[*])C[*] chebi_ontology owl:Class CHEBI:121051 biolink:NamedThing 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-oxolanylmethyl)-5-tetrazolyl]methyl]-6-methyl-1H-quinolin-2-one tmp52fbn6jp_chebi_relaxed.owl 0 C26H28N6O2 InChI=1S/C26H28N6O2/c1-17-8-9-23-20(13-17)14-22(26(33)27-23)24(31-11-10-18-5-2-3-6-19(18)15-31)25-28-29-30-32(25)16-21-7-4-12-34-21/h2-3,5-6,8-9,13-14,21,24H,4,7,10-12,15-16H2,1H3,(H,27,33) HCQQZEQULYWCSL-UHFFFAOYSA-N 456.541 456.22737 CC1=CC2=C(C=C1)NC(=O)C(=C2)C(C3=NN=NN3CC4CCCO4)N5CCC6=CC=CC=C6C5 LINCS:LSM-32494 chebi_ontology owl:Class CHEBI:58368 biolink:NamedThing 8-phosphonato-3-deoxy-D-manno-oct-2-ulosonate(3-) A carbohydrate acid anion that is a trianion arising from deprotonation of the carboxy and phospho groups of 8-phospho-3-deoxy-D-manno-oct-2-ulosonic acid; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl 3-deoxy-8-O-phosphonato-D-manno-oct-2-ulosonate|3-deoxy-D-manno-oct-2-ulosonate 8-phosphate|8-phosphonato-3-deoxy-D-manno-oct-2-ulosonate|8-phosphonato-3-deoxy-D-manno-oct-2-ulosonate trianion -3 C8H12O11P InChI=1S/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,5-,6-,7-/m1/s1 RTNBXJBOAIDPME-SHUUEZRQSA-K 315.14800 315.01337 O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C([O-])=O chebi_ontology owl:Class CHEBI:63551 biolink:NamedThing carbohydrate acid derivative anion A carboxylic acid anion resulting from the deprotonation of the carboxy group of a carbohydrate acid derivative. tmp52fbn6jp_chebi_relaxed.owl carbohydrate acid anion derivative|carbohydrate acid derivative anions|carbohydrate acid anion derivatives chebi_ontology owl:Class CHEBI:71740 biolink:NamedThing phosphatidylethanolamine 40:0 zwitterion A 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion in which the acyl groups at C-1 and C-2 contain 40 carbons in total with 0 double bonds. tmp52fbn6jp_chebi_relaxed.owl PE 40:0|phosphatidylethanolamine(40:0)|PE(40:0) 0 C45H90NO8P 804.1718 803.64041 [NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O chebi_ontology owl:Class CHEBI:64612 biolink:NamedThing 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion An optically active phosphatidylethanolamine zwitterion having R-configuration tmp52fbn6jp_chebi_relaxed.owl a 1,2-diacyl-sn-glycero-3-phosphoethanolamine|(2R)-1,2-diacylglycero-3-phosphoethanolamine zwitterion 0 C7H12NO8PR2 269.146 269.03005 O(P(=O)(OCC[NH3+])[O-])C[C@H](OC(*)=O)COC(*)=O chebi_ontology owl:Class CHEBI:52355 biolink:NamedThing dichlorine dioxide tmp52fbn6jp_chebi_relaxed.owl Cl2O2|dioxygen dichloride|O2Cl2|Dichlordioxid 0 Cl2O2 102.905 101.92753 chebi_ontology owl:Class CHEBI:37750 biolink:NamedThing chlorine oxide tmp52fbn6jp_chebi_relaxed.owl chlorine oxides chebi_ontology owl:Class CHEBI:137702 biolink:NamedThing 17-epiestriol 17-O-(beta-D-glucuronide) A steroid glucosiduronic acid that is 17-epiestriol having a single beta-D-glucuronic acid residue attached at position 17. tmp52fbn6jp_chebi_relaxed.owl 3,16alpha-dihydroxyestra-1(10),2,4-trien-17alpha-yl beta-D-glucopyranosiduronic acid|17-epiestriol 17-O-glucuronide|(16alpha,17alpha)-3,16-dihydroxyestra-1(10),2,4-trien-17-yl beta-D-glucopyranosiduronic acid|16alpha,17alpha-estriol 17-O-(beta-D-glucuronide) 0 C24H32O9 InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21-,23+,24+/m1/s1 CZGFLAQOJPXVRV-SQFONMOTSA-N 464.506 464.20463 C1=C2C(CC[C@]3([C@@]4(C[C@H]([C@H]([C@]4(CC[C@@]32[H])C)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)O)[H])[H])=CC(=C1)O PMID:23288867|Reaxys:23416851 chebi_ontology owl:Class CHEBI:15341 biolink:NamedThing beta-D-glucosiduronic acid A glucosiduronic acid resulting from the formal condensation of any substance with beta-D-glucuronic acid to form a glycosidic bond. tmp52fbn6jp_chebi_relaxed.owl beta-D-Glucuronoside|beta-D-glucuronides|beta-D-glucuronosides|beta-D-Glucuronide|Glucuronide|beta-D-glucosiduronic acids|Acceptor beta-D-glucuronoside 0 C6H9O7R 193.132 193.03483 KEGG:C03033 CHEBI:22803|CHEBI:13701|CHEBI:10404 chebi_ontology owl:Class CHEBI:70067 biolink:NamedThing Macrophylline A tmp52fbn6jp_chebi_relaxed.owl methyl(Z)-2-[(3R,5'S,6'R,7'S,8'aS)-6'-ethyl-2-oxo-5'-(2-oxopropyl)spiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate 0 C25H32N2O5 InChI=1S/C25H32N2O5/c1-5-16-17(18(14-31-3)23(29)32-4)13-22-25(10-11-27(22)21(16)12-15(2)28)19-8-6-7-9-20(19)26-24(25)30/h6-9,14,16-17,21-22H,5,10-13H2,1-4H3,(H,26,30)/b18-14+/t16-,17+,21+,22+,25-/m1/s1 VWNYHBABHBBFQC-QFEVCRBPSA-N 440.53200 440.23112 [H][C@@]1(C[C@]2([H])N(CC[C@]22C(=O)Nc3ccccc23)[C@@H](CC(C)=O)[C@@H]1CC)C(=C/OC)\C(=O)OC PMID:21070010 chebi_ontology owl:Class CHEBI:38485 biolink:NamedThing indolizines tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:59618 biolink:NamedThing alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp A linear hexasaccharide consisting of D-mannosyl residues connected exclusively by alpha-linkages, obtained from acetolysis of Candida parapsilosis cell-wall D-mannan. tmp52fbn6jp_chebi_relaxed.owl WURCS=2.0/2,6,5/[a1122h-1x_1-5][a1122h-1a_1-5]/1-2-2-2-2-2/a2-b1_b2-c1_c2-d1_d3-e1_e2-f1|alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose|alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man|Manalpha1-2Manalpha1-3Manalpha1-2Manalpha1-2Manalpha1-2Man|alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose 0 C36H62O31 InChI=1S/C36H62O31/c37-1-7-14(44)20(50)27(31(56)57-7)64-35-30(23(53)17(47)10(4-40)61-35)67-36-29(22(52)16(46)11(5-41)62-36)66-33-25(55)26(18(48)12(6-42)59-33)63-34-28(21(51)15(45)9(3-39)60-34)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 BTPNFLWDUYVKEU-NUPSYLCNSA-N 990.85890 990.32751 OC[C@H]1OC(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]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]2O)[C@@H](O)[C@@H]1O GlyGen:G98890AB|PMID:6192914|PMID:8898075|GlyTouCan:G98890AB chebi_ontology owl:Class CHEBI:35368 biolink:NamedThing hexasaccharide An oligosaccharide comprising six monomeric monosaccharide units. tmp52fbn6jp_chebi_relaxed.owl hexasaccharides chebi_ontology owl:Class CHEBI:72403 biolink:NamedThing lysophosphatidylserine 14:1(1-) A lysophosphatidylserine(1-) in which the remaining acyl group (position not specified) contains 14 carbons and 1 double bonds. tmp52fbn6jp_chebi_relaxed.owl Lyso-PS(14:1)|lysophosphatidylserine(14:1)|LPS 14:1|LPS(14:1) -1 C20H37NO9P 466.4850 466.22059 [NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O chebi_ontology owl:Class CHEBI:68497 biolink:NamedThing lysophosphatidylserine(1-) An anionic phospholipid obtained by deprotonation of the phosphate and carboxy groups and protonation of the amino group of any lysophosphatidylserine; major species at pH 7.3. The structure is depicted in the image where R(1) = acyl, R(2) = H or where R(1) = H, R(2) = acyl. tmp52fbn6jp_chebi_relaxed.owl monoacyl-sn-glycero-3-phospho-L-serine -1 C7H12NO9PR 256.127 256.02223 [NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O chebi_ontology owl:Class CHEBI:86253 biolink:NamedThing 1-eicosyl-2-docosanoyl-sn-glycero-3-phosphocholine A phosphatidylcholine O-42:0 in which the alkyl and the acyl groups specified at positions 1 and 2 are eicosyl and docosanoyl respectively. tmp52fbn6jp_chebi_relaxed.owl (2R)-2-(docosanoyloxy)-3-(icosyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate|1-Arachidyl-2-behenoyl-sn-glycero-3-phosphocholine|PC(O-20:0/22:0) 0 C50H102NO7P InChI=1S/C50H102NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h49H,6-48H2,1-5H3/t49-/m1/s1 BJUWREINODTBMO-ANFMRNGASA-N 860.32110 859.73939 CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C HMDB:HMDB0013443|LIPID_MAPS_instance:LMGP01020125 chebi_ontology owl:Class CHEBI:36702 biolink:NamedThing 2-acyl-1-alkyl-sn-glycero-3-phosphocholine An alkyl,acyl-sn-glycero-3-phosphocholine in which unspecified alkyl and acyl groups are located at positions 1 and 2 respectively. tmp52fbn6jp_chebi_relaxed.owl 2-acyl-1-alkyl-sn-glycero-3-phosphocholine betaines|2-acyl-1-alkyl-sn-glycero-3-phosphocholines|1-Organyl-2-acyl-sn-glycero-3-phosphocholine|1-Radyl-2-acyl-sn-glycero-3-phosphocholine|1-O-alkyl-2-acyl-sn-glycero-3-phosphocholine 0 C9H18NO7PR2 283.21550 283.08209 C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])OC([*])=O KEGG:C05212 CHEBI:19008|CHEBI:58666|CHEBI:11498|CHEBI:19436 chebi_ontology owl:Class CHEBI:115266 biolink:NamedThing N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C26H38F3N3O4 InChI=1S/C26H38F3N3O4/c1-17-14-32(12-11-26(27,28)29)18(2)16-36-22-13-20(30-24(33)19-7-5-6-8-19)9-10-21(22)25(34)31(3)15-23(17)35-4/h9-10,13,17-19,23H,5-8,11-12,14-16H2,1-4H3,(H,30,33)/t17-,18+,23-/m0/s1 GMUJITXJIMGEOF-IXFSTUDKSA-N 513.594 513.28144 C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F LINCS:LSM-26723 chebi_ontology owl:Class CHEBI:140709 biolink:NamedThing beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->6)-[beta-D-Gal-(1->3)]-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-N-acylsphingosine tmp52fbn6jp_chebi_relaxed.owl globoside Globo-Lex-9 (d18:1(4E))|GL-Y(d18:1)|globo-Lex-9(d18:1) 0 C71H122N3O42R 1689.726 1688.75029 [C@H]([C@@H](/C=C/CCCCCCCCCCCCC)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]6O[C@@H]([C@H](O)[C@@H]([C@H]6O)O)CO)[C@H](O5)CO)O[C@H]7O[C@@H]([C@H](O)[C@@H]([C@H]7O)O)C)NC(C)=O)O[C@@H]8O[C@@H]([C@H](O)[C@@H]([C@H]8O)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:71574 biolink:NamedThing (8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-CoA An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z,17Z)-3-oxoicosatetraenoic acid. tmp52fbn6jp_chebi_relaxed.owl (8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-coenzyme A|3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(8Z,11Z,14Z,14Z)-3-oxoicosa-8,11,14,17-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}|(8Z,11Z,14Z,17Z)-3-oxoeicosatetraenoyl-CoA|(8Z,11Z,14Z,17Z)-3-oxoeicosatetraenoyl-coenzyme A 0 C41H64N7O18P3S InChI=1S/C41H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,14-15,27-28,30,34-36,40,52-53H,4,7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 VVLBCJHQULSXJN-QWOXCLFSSA-N 1067.96900 1067.32414 CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=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. tmp52fbn6jp_chebi_relaxed.owl unsaturated fatty acyl-coenzyme A|unsaturated acyl-CoA|dehydroacyl-CoAs|unsaturated fatty acyl-CoAs|unsaturated FA-CoA|dehydroacyl-CoA PMID:13152086 CHEBI:23917|CHEBI:23589|CHEBI:61913 chebi_ontology owl:Class CHEBI:3611 biolink:NamedThing chlordiazepoxide A benzodiazepine that is 3H-1,4-benzodiazepine 4-oxide substituted by a chloro group at position 7, a phenyl group at position 5 and a methylamino group at position 2. tmp52fbn6jp_chebi_relaxed.owl Silibrin|chlordiazepoxidum|chlordiazepoxide base|chlordiazepoxide|7-chloro-2-methylamino-5-phenyl-3H-1,4-benzodiazepin-4-oxide|Tropium|Risolid|clopoxide|7-chloro-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-amine 4-oxide|CDP|Helogaphen|methaminodiazepoxide|Multum|Libritabs 0 C16H14ClN3O InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19) ANTSCNMPPGJYLG-UHFFFAOYSA-N 299.75500 299.08254 CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=N(=O)C1 Reaxys:550356|PMID:19643124|HMDB:HMDB0014618|CAS:58-25-3|Patent:US3122474|Drug_Central:594|Patent:MY6500040|Patent:US2893992|PMID:9632243|Wikipedia:Chlordiazepoxide|KEGG:D00267|DrugBank:DB00475|Beilstein:550356|PMID:17049372 chebi_ontology owl:Class CHEBI:48379 biolink:NamedThing isourea A carboximidic acid that is the imidic acid tautomer of urea, H2NC(=NH)OH, and its hydrocarbyl derivatives. tmp52fbn6jp_chebi_relaxed.owl isoureas chebi_ontology owl:Class CHEBI:48378 biolink:NamedThing carboximidic acid tmp52fbn6jp_chebi_relaxed.owl carboximidic acids|carboximidic acid chebi_ontology owl:Class CHEBI:2630 biolink:NamedThing hydramethylnon A member of the class of hydrazones that is used as an insecticide for control of ants and cockroaches. tmp52fbn6jp_chebi_relaxed.owl 5,5-dimethyltetrahydropyrimidin-2(1H)-one (3-[4-(trifluoromethyl)phenyl]-1-{2-[4-(trifluoromethyl)phenyl]ethenyl}prop-2-en-1-ylidene)hydrazone|tetrahydro-5,5-dimethyl-2(1H)-pyrimidinone (3-(4-(trifluoromethyl)phenyl)-1-(2-(4-(trifluoromethyl)phenyl)ethenyl)-2-propenylidene)hydrazone|Hydramethylnon|tetrahydro-5,5-dimethyl-2(1H)-pyrimidinone (1,5-bis(alpha,alpha,alpha-trifluoro-p-tolyl)-1,4-pentadien-3-one)hydrazone|Maxforce 0 C25H24F6N4 InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35) IQVNEKKDSLOHHK-UHFFFAOYSA-N 494.47544 494.19052 [H]C(=C([H])C(=NN=C1NCC(C)(C)CN1)C([H])=C([H])c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F PMID:23156173|CAS:67485-29-4|PMID:1517507|Reaxys:6015162|KEGG:C10994|Beilstein:6015162|PPDB:386|PMID:23148883|PMID:24665704|PMID:21383534 chebi_ontology owl:Class CHEBI:124898 biolink:NamedThing 1-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-cyclohexylurea tmp52fbn6jp_chebi_relaxed.owl 0 C30H41ClN4O6S InChI=1S/C30H41ClN4O6S/c1-20-17-35(21(2)19-36)29(37)16-22-15-25(33-30(38)32-24-7-5-4-6-8-24)11-14-27(22)41-28(20)18-34(3)42(39,40)26-12-9-23(31)10-13-26/h9-15,20-21,24,28,36H,4-8,16-19H2,1-3H3,(H2,32,33,38)/t20-,21-,28-/m0/s1 XMVMBOAJKPBQKX-CZBREUMFSA-N 621.190 620.24353 C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO LINCS:LSM-36340 chebi_ontology owl:Class CHEBI:176234 biolink:NamedThing Stigmasteryl glucoside tmp52fbn6jp_chebi_relaxed.owl (2R,5S)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 0 C35H58O6 InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/b9-8+/t21-,22-,24+,25+,26-,27+,28+,29?,30-,31?,32?,33-,34+,35-/m1/s1 VWDLOXMZIGUBKM-PLWLBJPKSA-N 574.843 574.42334 O([C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@H](C)/C=C/[C@H](C(C)C)CC)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[C@@H]5OC([C@@H](O)C(O)C5O)CO LIPID_MAPS_instance:LMST01040204 chebi_ontology owl:Class CHEBI:49076 biolink:NamedThing (S)-2-hydroxymethylglutaric acid tmp52fbn6jp_chebi_relaxed.owl (2S)-2-(hydroxymethyl)pentanedioic acid|(S)-2-(Hydroxymethyl)glutarate 0 C6H10O5 InChI=1S/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m0/s1 XPQIPNORJZZYPV-BYPYZUCNSA-N 162.14060 162.05282 OC[C@H](CCC(O)=O)C(O)=O KEGG:C16390 chebi_ontology owl:Class CHEBI:49077 biolink:NamedThing 2-hydroxymethylglutaric acid The 2-hydroxymethyl derivative of glutaric acid. tmp52fbn6jp_chebi_relaxed.owl 2-(hydroxymethyl)pentanedioic acid 0 C6H10O5 InChI=1S/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11) XPQIPNORJZZYPV-UHFFFAOYSA-N 162.14060 162.05282 OCC(CCC(O)=O)C(O)=O KEGG:C16390 chebi_ontology owl:Class CHEBI:156152 biolink:NamedThing 5-Acetyl-2,3-dihydro-1H-pyrrolizine tmp52fbn6jp_chebi_relaxed.owl 1-(6,7-dihydro-5H-pyrrolizin-3-yl)ethanone 0 C9H11NO InChI=1S/C9H11NO/c1-7(11)9-5-4-8-3-2-6-10(8)9/h4-5H,2-3,6H2,1H3 NWSCEJHRUVCUSX-UHFFFAOYSA-N 149.193 149.08406 O=C(C=1N2CCCC2=CC1)C Chemspider:459025 chebi_ontology owl:Class CHEBI:38522 biolink:NamedThing pyrrolizines tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:38729 biolink:NamedThing naled An dialkyl phosphate resulting from the formal condensation of the acidic hydroxy group of dimethyl hydrogen phosphate with the alcoholic hydroxy group of 1,2-dibromo-2,2-dichloroethanol. An organophosphate insecticide, it is no longer approved for use within the European Union. tmp52fbn6jp_chebi_relaxed.owl phosphoric acid, 1,2-dibromo-2,2-dichloroethyl dimethyl ester|dimethyl-1,2-dibromo-2,2-dichloroethyl phosphate|Dibrom|Bromex|1,2-dibromo-2,2-dichloroethyl dimethyl phosphate|Ortho-Dibrom|O-(1,2-dibromo-2,2-dichloroethyl)-O,O-dimethyl phosphate|O,O-dimethyl O-2,2-dichloro-1,2-dibromoethyl phosphate 0 C4H7Br2Cl2O4P InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3 BUYMVQAILCEWRR-UHFFFAOYSA-N 380.78400 377.78258 COP(=O)(OC)OC(Br)C(Cl)(Cl)Br Beilstein:2049930|Patent:GB855157|CAS:300-76-5|Wikipedia:Naled|PPDB:480|KEGG:C18749|Patent:US2971882|Pesticides:naled chebi_ontology owl:Class CHEBI:16648 biolink:NamedThing dialkyl phosphate tmp52fbn6jp_chebi_relaxed.owl dialkyl phosphates CHEBI:14137|CHEBI:4486|CHEBI:23664 chebi_ontology owl:Class CHEBI:131543 biolink:NamedThing N-icosanoyl-14-methylhexadecasphinganine A ceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. tmp52fbn6jp_chebi_relaxed.owl N-eicosanoyl-14-methylhexadecasphing-4-enine|N-icosanoyl-14-methylhexadecasphing-4-enine|Cer 37:0;3|Cer (d17:0;3/20:0)|N-eicosanoyl-14-methylhexadecasphinganine|N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]icosanamide 0 C37H75NO3 InChI=1S/C37H75NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-37(41)38-35(33-39)36(40)31-28-25-22-20-19-21-24-27-30-34(3)5-2/h34-36,39-40H,4-33H2,1-3H3,(H,38,41)/t34?,35-,36+/m0/s1 UYANNPYVALYQBS-CIDCSGNASA-N 581.998 581.57470 C(CCCCCCCCCCCCCCCCCCC)(=O)N[C@H]([C@@H](CCCCCCCCCCC(CC)C)O)CO PMID:23894595 chebi_ontology owl:Class CHEBI:139048 biolink:NamedThing dihydroceramide An N-acylsphingoid obtained by formal condensation of the carboxy group of any fatty acid with the amino group of any dihydrosphingoid base. tmp52fbn6jp_chebi_relaxed.owl N-acyldihydrosphingoids|N-acyldihydrosphingoid|dihydroceramides|a dihydroceramide 0 C5H9NO3R2 131.130 131.05824 OC[C@@H]([C@H](O)C*)NC(=O)* chebi_ontology owl:Class CHEBI:116185 biolink:NamedThing [[2-[5-(2-chlorophenyl)-1-tetrazolyl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea tmp52fbn6jp_chebi_relaxed.owl 0 C14H14ClN7O2S InChI=1S/C14H14ClN7O2S/c15-8-4-2-1-3-7(8)12-18-20-21-22(12)10-5-9(17-19-14(16)25)13-23-6-11(10)24-13/h1-4,10-11,13H,5-6H2,(H3,16,19,25) YBDDQEKCHZFQOA-UHFFFAOYSA-N 379.826 379.06182 C1C(C2COC(C1=NNC(=S)N)O2)N3C(=NN=N3)C4=CC=CC=C4Cl LINCS:LSM-27641 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. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:16565 biolink:NamedThing alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl group An N-acetyl-D-galactosaminyl group in which a sialic acid residue (Neu5Ac) is linked alpha(2->3) to a galactose residue which is in turn linked beta(1->3) to the D-GalNAc group which has alpha-configuration at its anomeric centre. tmp52fbn6jp_chebi_relaxed.owl alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-alpha-D-GalNAc|5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl|alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R|alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl group|Neu5Acalpha2-3Galbeta1-3GalNAcalpha-|Neu5Ac-(alpha2,3)-Gal-(beta1,3)-GalNAc-(alpha1) 0 C25H41N2O18 657.59560 657.23544 [C@@H]1([C@H](O[C@@H]([C@@H]([C@@H]1O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@](O3)([H])[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(O)=O)O)O)CO)*)NC(=O)C KEGG:G00026|PMID:11530204|PMID:17988798|KEGG:C04901 CHEBI:22431|CHEBI:12297|CHEBI:10307 chebi_ontology owl:Class CHEBI:21507 biolink:NamedThing N-acetyl-D-galactosaminyl group A galactosaminyl group (D-configuration) in which the amino group at C-2 is acetylated. The group may be substituted with further mono- or oligo-saccharide groups. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:104883 biolink:NamedThing 1-phenyl-N-(3-pyridinylmethyl)-3-thiophen-2-yl-4-pyrazolecarboxamide tmp52fbn6jp_chebi_relaxed.owl 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:179612 biolink:NamedThing 7-Methyloctan-3-one tmp52fbn6jp_chebi_relaxed.owl 7-methyloctan-3-one 0 C9H18O InChI=1S/C9H18O/c1-4-9(10)7-5-6-8(2)3/h8H,4-7H2,1-3H3 RRPXLLKTJMWBGE-UHFFFAOYSA-N 142.242 142.13577 O=C(CCCC(C)C)CC Chemspider:193093|LIPID_MAPS_instance:LMFA12000130 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). tmp52fbn6jp_chebi_relaxed.owl ketones|R-CO-R'|cetone|Keton|Ketone|a ketone 0 COR2 28.010 27.99491 [*]C([*])=O KEGG:C01450|Wikipedia:Ketone CHEBI:6127|CHEBI:24974|CHEBI:13427|CHEBI:13646|CHEBI:8742 chebi_ontology owl:Class CHEBI:140219 biolink:NamedThing O-[S-(4,5-dichloropyrrole-2-carbonyl)pantetheine-4'-phosphoryl]serine(1-) residue An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as 4,5-dichloropyrrole-2-carbonyl. tmp52fbn6jp_chebi_relaxed.owl O-[S-(4,5-dichloropyrrole-2-carbonyl)pantetheine-4'-phosphoryl]serine residue|O-[S-(4,5-dichloropyrrole-2-carbonyl)pantetheine-4'-phosphoryl]-L-serine(1-) residue -1 C19H26Cl2N4O9PS 588.378 587.05352 C(NC(CCNC(=O)[C@@H](C(COP(OC[C@@H](C(*)=O)N*)(=O)[O-])(C)C)O)=O)CSC(C1=CC(=C(N1)Cl)Cl)=O PMID:26416533|PMID:16162666 chebi_ontology owl:Class CHEBI:81355 biolink:NamedThing 2,4,5-Trimethoxytoluene tmp52fbn6jp_chebi_relaxed.owl 0 C10H14O3 InChI=1S/C10H14O3/c1-7-5-9(12-3)10(13-4)6-8(7)11-2/h5-6H,1-4H3 UUJBBNSZJILFNT-UHFFFAOYSA-N 182.21640 182.09429 COc1cc(OC)c(OC)cc1C KEGG:C17823 chebi_ontology owl:Class CHEBI:22707 biolink:NamedThing benzenetriol A triol in which three hydroxy groups are substituted onto a benzene ring. tmp52fbn6jp_chebi_relaxed.owl benzenetriols|trihydroxybenzenes chebi_ontology owl:Class CHEBI:83746 biolink:NamedThing 3-ketocholest-4-en-26-al A 26-oxo steroid resulting from the oxidation of 3-oxocholest-4-en-26-ol to the corresponding aldehyde. tmp52fbn6jp_chebi_relaxed.owl 3-oxocholest-4-en-26-al 0 C27H42O2 InChI=1S/C27H42O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h16-19,22-25H,5-15H2,1-4H3/t18?,19-,22+,23-,24+,25+,26+,27-/m1/s1 BGGFPZPRXRJKGG-XVENTEFESA-N 398.62120 398.31848 CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O MetaCyc:CPD-13888|PMID:20545858 chebi_ontology owl:Class CHEBI:47909 biolink:NamedThing 3-oxo-Delta(4) steroid A 3-oxo steroid conjugated to a C=C double bond at the alpha,beta position. tmp52fbn6jp_chebi_relaxed.owl a 3-oxo-Delta(4)-steroid|3-oxo Delta(4)-steroids|3-oxo Delta(4)-steroid|3-oxo-Delta(4) steroids|3-Oxo-delta4-steroid 0 C19H27OR 271.418 271.20619 C12C(C3C(C(CC3)*)(C)CC1)CCC=4C2(CCC(C4)=O)C MetaCyc:3-Oxo-Delta-4-Steroids|KEGG:C00619 CHEBI:20157|CHEBI:1626|CHEBI:13604 chebi_ontology owl:Class CHEBI:29658 biolink:NamedThing oleandolide A 14-membererd macrolide containing ten stereocentres carrying one epoxymethano, three hydroxy and five methyl substituents. It is the aglycone of the antibiotic oleandomycin. tmp52fbn6jp_chebi_relaxed.owl Oleandomycin aglycone|Oleandolide|Oleandonolide|(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6,12,14-trihydroxy-5,7,8,11,13,15-hexamethyl-1,9-dioxaspiro[2.13]hexadecane-4,10-dione|(-)-oleandolide 0 C20H34O7 InChI=1S/C20H34O7/c1-9-7-20(8-26-20)18(24)12(4)16(22)10(2)14(6)27-19(25)13(5)17(23)11(3)15(9)21/h9-17,21-23H,7-8H2,1-6H3/t9-,10-,11+,12+,13+,14+,15-,16-,17-,20+/m0/s1 PFDLUBNRHMFBGI-HRVFELILSA-N 386.47980 386.23045 C[C@H]1C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]1O CAS:68540-16-9|LIPID_MAPS_instance:LMPK04000031|Reaxys:3566509 chebi_ontology owl:Class CHEBI:25106 biolink:NamedThing macrolide A macrocyclic lactone with a ring of twelve or more members derived from a polyketide. tmp52fbn6jp_chebi_relaxed.owl Makrolid|macrolides|macrolide Wikipedia:Macrolide chebi_ontology owl:Class CHEBI:87783 biolink:NamedThing (25R)-3beta-hydroxycholest-5-en-7-one-26-oic acid A cholestanoid resulting from the oxidation of (25R)-3beta,26-dihydroxycholest-5-en-7-one to the corresponding carboxylic acid. tmp52fbn6jp_chebi_relaxed.owl (3beta,25R)-3-hydroxy-7-oxocholest-5-en-26-oic acid|(25R)-3beta-hydroxycholest-5-en-7-one-26-oic acid 0 C27H42O4 InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-22,24,28H,5-14H2,1-4H3,(H,30,31)/t16-,17-,19+,20-,21+,22+,24+,26+,27-/m1/s1 QOEPZHFZXUROGV-BXDHRDAUSA-N 430.621 430.30831 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)C(O)=O)[H])[H])C)[H])C Reaxys:22179398|PMID:21411718 chebi_ontology owl:Class CHEBI:25384 biolink:NamedThing monocarboxylic acid An oxoacid containing a single carboxy group. tmp52fbn6jp_chebi_relaxed.owl monocarboxylic acids chebi_ontology owl:Class CHEBI:93941 biolink:NamedThing N-(4-bromophenyl)-2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]acetamide tmp52fbn6jp_chebi_relaxed.owl 0 C22H16BrClN4OS InChI=1S/C22H16BrClN4OS/c23-15-10-12-16(13-11-15)25-20(29)14-30-22-27-26-21(18-8-4-5-9-19(18)24)28(22)17-6-2-1-3-7-17/h1-13H,14H2,(H,25,29) OZKZBESQIKFNJU-UHFFFAOYSA-N 499.812 497.99167 C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=C(C=C3)Br)C4=CC=CC=C4Cl LINCS:LSM-4520 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. tmp52fbn6jp_chebi_relaxed.owl triazole compounds chebi_ontology owl:Class CHEBI:53505 biolink:NamedThing 2-methoxypropane An ether compound having methyl and isopropyl as the two alkyl groups. tmp52fbn6jp_chebi_relaxed.owl 2-methoxypropane|i-C3H7OCH3|Isopropyl methyl ether|Methyl isopropyl ether 0 C4H10O InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3 RMGHERXMTMUMMV-UHFFFAOYSA-N 74.12160 74.07316 COC(C)C PMID:20989225|CAS:598-53-8|Gmelin:1420129|PMID:10923823|Beilstein:1696912|PMID:10826603|Reaxys:1696912 chebi_ontology owl:Class CHEBI:36473 biolink:NamedThing gammacerane tmp52fbn6jp_chebi_relaxed.owl gammacerane 0 C30H52 InChI=1S/C30H52/c1-25(2)15-9-17-27(5)21(25)13-19-29(7)23(27)11-12-24-28(6)18-10-16-26(3,4)22(28)14-20-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22-,23+,24+,27-,28-,29+,30+/m0/s1 QDUDLLAGYKHBNK-QPYQYMOUSA-N 412.73388 412.40690 [H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CCCC2(C)C LIPID_MAPS_instance:LMPR0106220002|Beilstein:2562711 chebi_ontology owl:Class CHEBI:35191 biolink:NamedThing triterpene A C30 terpene. tmp52fbn6jp_chebi_relaxed.owl triterpenos|Triterpen|triterpenes|triterpeno chebi_ontology owl:Class CHEBI:107563 biolink:NamedThing 4-(4-chloro-3-nitrophenyl)-N-[2-(5,6-dichloro-1-propyl-2-benzimidazolyl)ethyl]-2-thiazolamine tmp52fbn6jp_chebi_relaxed.owl 0 C21H18Cl3N5O2S InChI=1S/C21H18Cl3N5O2S/c1-2-7-28-19-10-15(24)14(23)9-16(19)26-20(28)5-6-25-21-27-17(11-32-21)12-3-4-13(22)18(8-12)29(30)31/h3-4,8-11H,2,5-7H2,1H3,(H,25,27) GWPLJXRAKALFKS-UHFFFAOYSA-N 510.826 509.02468 CCCN1C2=CC(=C(C=C2N=C1CCNC3=NC(=CS3)C4=CC(=C(C=C4)Cl)[N+](=O)[O-])Cl)Cl LINCS:LSM-18919 chebi_ontology owl:Class CHEBI:22715 biolink:NamedThing benzimidazoles An organic heterocyclic compound containing a benzene ring fused to an imidazole ring. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:183077 biolink:NamedThing Fulvyne E tmp52fbn6jp_chebi_relaxed.owl (20E,43E)-4,5,6,19,34,38,42,45-octahydroxy-27-oxoheptatetraconta-20,43-dien-2,32,35,46-tetraynoic acid 0 C47H72O11 InChI=1S/C47H72O11/c1-2-38(48)34-35-43(53)32-23-31-42(52)30-22-29-41(51)28-20-15-14-19-27-40(50)26-18-12-9-11-17-25-39(49)24-16-10-7-5-3-4-6-8-13-21-33-44(54)47(58)45(55)36-37-46(56)57/h1,17,25,34-35,38-39,41-45,47-49,51-55,58H,3-16,18-19,21,23-24,26-27,30-33H2,(H,56,57)/b25-17+,35-34+ YPUIYSDVTYZCKL-ZRDMWHDZSA-N 813.082 812.50746 OC(CCCCCCCCCCCCC(O)/C=C/CCCCCC(=O)CCCCC#CC(O)C#CCC(O)CCCC(O)/C=C/C(O)C#C)C(O)C(O)C#CC(O)=O Chemspider:29212556 chebi_ontology owl:Class CHEBI:25380 biolink:NamedThing acetylenic fatty acid Any unsaturated fatty acid containing at least one triple bond in the carbon chain framework. tmp52fbn6jp_chebi_relaxed.owl alkynic FA|alkynic fatty acids|alkynic fatty acid|acetylenic FAs|acetylenic fatty acids|alkynic FAs|acetylenic FA chebi_ontology owl:Class CHEBI:147070 biolink:NamedThing beta-D-Manp-(1->4)-alpha-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc An amino trisaccharide consisting of a beta-D-mannopyranose residue and two 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. tmp52fbn6jp_chebi_relaxed.owl beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranose|N-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide|Man(b1-4)GlcNAc(a1-4)a-GlcNAc|beta-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-gluco-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-gluco-hexopyranose|WURCS=2.0/2,3,2/[a2122h-1a_1-5_2*NCC/3=O][a1122h-1b_1-5]/1-1-2/a4-b1_b4-c1 0 C22H38N2O16 InChI=1S/C22H38N2O16/c1-6(28)23-11-14(31)18(9(4-26)36-20(11)35)39-21-12(24-7(2)29)15(32)19(10(5-27)38-21)40-22-17(34)16(33)13(30)8(3-25)37-22/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 OCPQLCXSCTTXMX-AECOBHRFSA-N 586.544 586.22213 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]1CO GlyGen:G09988GX|GlyTouCan:G09988GX chebi_ontology owl:Class CHEBI:71544 biolink:NamedThing (E)-isopentadec-2-enoyl-CoA A methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-isopentadec-2-enoic acid. tmp52fbn6jp_chebi_relaxed.owl (E)-13-methyltetradec-2-enoyl-coenzyme A|(E)-isopentadec-2-enoyl-coenzyme A|3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-13-methyltetradec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}|(E)-13-methyltetradec-2-enoyl-CoA 0 C36H62N7O17P3S InChI=1S/C36H62N7O17P3S/c1-24(2)14-12-10-8-6-5-7-9-11-13-15-27(45)64-19-18-38-26(44)16-17-39-34(48)31(47)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-30(59-61(49,50)51)29(46)35(58-25)43-23-42-28-32(37)40-22-41-33(28)43/h13,15,22-25,29-31,35,46-47H,5-12,14,16-21H2,1-4H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/b15-13+/t25-,29-,30-,31+,35-/m1/s1 BRWSZHQQYCLCAA-LJMZAVAKSA-N 989.90000 989.31358 CC(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:33184 biolink:NamedThing long-chain 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 long-chain (C13 to C22) fatty acid. tmp52fbn6jp_chebi_relaxed.owl LCFA-CoAs|LCFA-CoA|long-chain fatty acyl-coenzyme As|Long-chain acyl-CoA|LCFA-coenzyme A|long-chain fatty acyl-coenzyme A|LCFA-coenzyme As|long-chain fatty acyl-CoAs 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 PMID:16357361|PMID:19679826|PMID:19170545|PMID:14516204|PMID:10224157|KEGG:C02843|PMID:17652214 CHEBI:13649|CHEBI:14530|CHEBI:25073|CHEBI:6523 chebi_ontology owl:Class CHEBI:105512 biolink:NamedThing N-(3-methoxyphenyl)-2-(2-pyridinylthio)acetamide tmp52fbn6jp_chebi_relaxed.owl 0 C14H14N2O2S InChI=1S/C14H14N2O2S/c1-18-12-6-4-5-11(9-12)16-13(17)10-19-14-7-2-3-8-15-14/h2-9H,10H2,1H3,(H,16,17) MFTVFXPJYXZUGK-UHFFFAOYSA-N 274.340 274.07760 COC1=CC=CC(=C1)NC(=O)CSC2=CC=CC=N2 LINCS:LSM-16875 chebi_ontology owl:Class CHEBI:13248 biolink:NamedThing anilide Any aromatic amide obtained by acylation of aniline. tmp52fbn6jp_chebi_relaxed.owl an anilide|N-phenyl amide|N-phenyl amides 0 C7H6NOR 120.12860 120.04494 [*]C(=O)Nc1ccccc1 PMID:24273122|KEGG:C01402|PMID:23968552|PMID:6205897|PMID:23535982 chebi_ontology owl:Class CHEBI:183459 biolink:NamedThing N'-[6-(tert-butyl)thieno[3,2-d]pyrimidin-4-yl]-4-methylbenzohydrazide tmp52fbn6jp_chebi_relaxed.owl N'-(6-tert-butylthieno[3,2-d]pyrimidin-4-yl)-4-methylbenzohydrazide 0 C18H20N4OS InChI=1S/C18H20N4OS/c1-11-5-7-12(8-6-11)17(23)22-21-16-15-13(19-10-20-16)9-14(24-15)18(2,3)4/h5-10H,1-4H3,(H,22,23)(H,19,20,21) QWNJWSWNAFNPIN-UHFFFAOYSA-N 340.450 340.13578 S1C(C(C)(C)C)=CC=2N=CN=C(NNC(=O)C3=CC=C(C=C3)C)C12 Chemspider:2087497 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. tmp52fbn6jp_chebi_relaxed.owl organonitrogen heterocyclic compounds|heterocyclic organonitrogen compounds chebi_ontology owl:Class CHEBI:28640 biolink:NamedThing lipoteichoic acid A teichoic acid which is covalently bound to a lipid. tmp52fbn6jp_chebi_relaxed.owl PMID:9188087|PMID:6083437 CHEBI:6496|CHEBI:25063 chebi_ontology owl:Class CHEBI:30049 biolink:NamedThing teichoic acid Bacterial polysaccharide derivatives of glycerol phosphate or ribitol phosphate linked via phosphodiester bonds, whose main function is to fortify the cell wall. In some parasites, they serve as a site of attachment to mucosal membranes. tmp52fbn6jp_chebi_relaxed.owl teichoic acids|TAs KEGG:C06707|PMID:19899094|Wikipedia:Teichoic_acid|PMID:18327271|PMID:19229300 CHEBI:9431|CHEBI:26866 chebi_ontology owl:Class CHEBI:86894 biolink:NamedThing lignin cw compound-97 tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:31204 biolink:NamedThing sodium p-aminohippurate An organic sodium salt that is the monosodium salt of p-aminohippuric acid. tmp52fbn6jp_chebi_relaxed.owl p-Aminohippurate sodium|4-Aminohippursaeure natriumsalz|sodium [(4-aminobenzoyl)amino]acetate|Monosodium p-aminohippurate|Aminohippurate sodium|p-Aminohippuric acid sodium salt|Natrium 4-aminohippurat|PAH|Aminohippuric acid Sodium salt|sodium 4-aminohippurate|Paraaminohippurate|N-(4-Aminobenzoyl)glycine monosodium salt|sodium N-(4-aminobenzoyl)glycinate|Sodium para-Aminohippurate 0 C9H9N2NaO3 InChI=1S/C9H10N2O3.Na/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13;/h1-4H,5,10H2,(H,11,14)(H,12,13);/q;+1/p-1 UNZMYCAEMNVPHX-UHFFFAOYSA-M 216.169 216.05109 N(CC([O-])=O)C(C=1C=CC(=CC1)N)=O.[Na+] Beilstein:10732978|CAS:94-16-6|DrugBank:DB00345|KEGG:D01421 chebi_ontology owl:Class CHEBI:36765 biolink:NamedThing gibberellane tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:35190 biolink:NamedThing diterpene A C20 terpene. tmp52fbn6jp_chebi_relaxed.owl diterpenes|Diterpen|diterpeno|diterpenos chebi_ontology owl:Class CHEBI:59302 biolink:NamedThing (S)-bromazine The (S)-enantiomer of bromazine. tmp52fbn6jp_chebi_relaxed.owl (S)-2-(p-bromo-alpha-phenylbenzyloxy)-N,N-dimethylethylamine|(S)-beta-dimethylaminoethyl p-bromobenzhydryl ether|(S)-bromodiphenhydramine|(S)-beta-(p-bromobenzhydryloxy)ethyldimethylamine|2-[(S)-(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine 0 C17H20BrNO InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3/t17-/m0/s1 NUNIWXHYABYXKF-KRWDZBQOSA-N 334.25100 333.07283 CN(C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1 chebi_ontology owl:Class CHEBI:59177 biolink:NamedThing bromazine A tertiary amino compound that is the 4-bromobenzhydryl ether of 2-(dimethylamino)ethanol. An antihistamine with antimicrobial properties, it is used in the control of cutaneous allergies. tmp52fbn6jp_chebi_relaxed.owl 2-[(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine|bromazina|bromodiphenhydramine|beta-(p-bromobenzhydryloxy)ethyldimethylamine|2-(p-bromo-alpha-phenylbenzyloxy)-N,N-dimethylethylamine|bromazinum|beta-dimethylaminoethyl p-bromobenzhydryl ether|bromazine 0 C17H20BrNO InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3 NUNIWXHYABYXKF-UHFFFAOYSA-N 334.25100 333.07283 CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1 HMDB:HMDB0015367|Wikipedia:Bromazine|Reaxys:2057153|CAS:118-23-0|DrugBank:DB01237|Beilstein:2057153|Patent:US2527963|Drug_Central:404 chebi_ontology owl:Class CHEBI:114187 biolink:NamedThing 4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enyl-1-piperazinyl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide tmp52fbn6jp_chebi_relaxed.owl 0 C27H37N3O2 InChI=1S/C27H37N3O2/c1-6-16-29-18-21(5)30(19-20(29)4)26(24-10-9-11-25(31)17-24)22-12-14-23(15-13-22)27(32)28(7-2)8-3/h6,9-15,17,20-21,26,31H,1,7-8,16,18-19H2,2-5H3/t20-,21+,26-/m1/s1 LBLDMHBSVIVJPM-YZIHRLCOSA-N 435.603 435.28858 CCN(CC)C(=O)C1=CC=C(C=C1)[C@H](C2=CC(=CC=C2)O)N3C[C@H](N(C[C@@H]3C)CC=C)C LINCS:LSM-25632 chebi_ontology owl:Class CHEBI:51614 biolink:NamedThing diarylmethane Any compound containing two aryl groups connected by a single C atom. tmp52fbn6jp_chebi_relaxed.owl diarylmethanes chebi_ontology owl:Class CHEBI:144959 biolink:NamedThing N-acetyl-alpha-neuraminosyl-(2->6)-beta-D-galactosyl-(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)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d18:1(4E))(1-) tmp52fbn6jp_chebi_relaxed.owl N-acetyl-alpha-neuraminosyl-(2->6)-beta-D-galactosyl-(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)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine(1-)|N-acetyl-alpha-neuraminosyl-(2->6)-beta-D-galactosyl-(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)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-sphing-4-enine(1-)|a neolactoside VI(6)-alpha-NeuAc,IV(6)-beta-[Gal-beta-(1->4)-GlcNAc]-nLc6Cer(d18:1(4E))|alpha-NeuNAc-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(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')-Cer(d18:1(4E))(1-) -1 C84H141N5O51R 2037.025 2035.85935 C(O[C@]1(O[C@@]([C@@H]([C@H](C1)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(=O)[O-])[C@H]2O[C@H]([C@@H]([C@H]([C@H]2O)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[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)O)O)NC(C)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)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](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)O)O)O)NC(C)=O)O)O)NC(C)=O)O PMID:1601853 chebi_ontology owl:Class CHEBI:181996 biolink:NamedThing 5-[5-(Acetyloxymethyl)-1,2,4a-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid tmp52fbn6jp_chebi_relaxed.owl 5-[5-(acetyloxymethyl)-1,2,4a-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid 0 C22H34O5 InChI=1S/C22H34O5/c1-14(10-20(25)26)6-8-21(4)15(2)7-9-22(5)17(13-27-16(3)23)11-18(24)12-19(21)22/h11,14-15,19H,6-10,12-13H2,1-5H3,(H,25,26) OLDFOHABNQZMKB-UHFFFAOYSA-N 378.509 378.24062 O=C1CC2C(C(CCC2(C(=C1)COC(=O)C)C)C)(CCC(CC(O)=O)C)C Chemspider:22370300 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). tmp52fbn6jp_chebi_relaxed.owl diterpenoids|C20 isoprenoids|diterpenoides LIPID_MAPS_class:LMPR0104 chebi_ontology owl:Class CHEBI:116700 biolink:NamedThing (4,7-dichloro-1,3-benzothiazol-2-yl)hydrazine tmp52fbn6jp_chebi_relaxed.owl 0 C7H5Cl2N3S InChI=1S/C7H5Cl2N3S/c8-3-1-2-4(9)6-5(3)11-7(12-10)13-6/h1-2H,10H2,(H,11,12) RRAGSBRZTNXWEH-UHFFFAOYSA-N 234.107 232.95812 C1=CC(=C2C(=C1Cl)N=C(S2)NN)Cl LINCS:LSM-28153 chebi_ontology owl:Class CHEBI:37947 biolink:NamedThing benzothiazoles tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:66355 biolink:NamedThing verongamine A monocarboxylic acid amide that is N-[2-(1H-imidazol-4-yl)ethyl]propanamide substituted by a hydroxyimino group at position 2 and a 3-bromo-4-methoxyphenyl group at position 3. A bromotyrosine derivative isolated from the marine sponge Verongula gigantea, it exhibits histamine-H3 antagonist activity. tmp52fbn6jp_chebi_relaxed.owl (2E)-3-(3-bromo-4-methoxyphenyl)-2-(hydroxyimino)-N-[2-(1H-imidazol-4-yl)ethyl]propanamide|(E)-3-bromo-alpha-(hydroxyimino)-N-(2-(1H-imidazol-4-yl)ethyl)-4-methoxy-benzenepropanamide 0 C15H17BrN4O3 InChI=1S/C15H17BrN4O3/c1-23-14-3-2-10(6-12(14)16)7-13(20-22)15(21)18-5-4-11-8-17-9-19-11/h2-3,6,8-9,22H,4-5,7H2,1H3,(H,17,19)(H,18,21)/b20-13+ MFMMJKGZEGTTSV-DEDYPNTBSA-N 381.22400 380.04840 COc1ccc(C\C(=N/O)C(=O)NCCc2c[nH]cn2)cc1Br PMID:8158162|CAS:150036-88-7|Reaxys:8075601 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. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:59225 biolink:NamedThing alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp A branched amino heptasaccharide comprising a beta-D-galactosyl-(1->4)-beta-D-glucose disaccharide, the galactosyl residue of which carries an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl trisaccharide unit and an N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl disaccharide unit through (2->4) and (2->3) linkages respectively. It corresponds to the carbohydrate portion of ganglioside GT1b. tmp52fbn6jp_chebi_relaxed.owl GT1b carbohydrate moiety|alpha-Neu5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp|5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose|Neu5Aca2-3Galb1-3GalNAcb1-4(Neu5Aca2-8Neu5Aca2-3)Galb1-4Glcb|WURCS=2.0/4,7,6/[a2122h-1b_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][a2112h-1b_1-5_2*NCC/3=O]/1-2-3-3-4-2-3/a4-b1_b3-c2_b4-e1_c8-d2_e3-f1_f3-g2|Neu5Acalpha2-3Galbeta1-3GalNAcbeta1-4(Neu5Acalpha2-8Neu5Acalpha2-3)Galbeta1-4Glcbeta|alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc|N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucose 0 C59H96N4O45 InChI=1S/C59H96N4O45/c1-15(71)60-29-19(75)5-57(54(90)91,104-45(29)33(80)22(78)8-64)103-26(12-68)37(84)47-31(62-17(3)73)21(77)7-59(106-47,56(94)95)108-49-41(88)53(100-42-27(13-69)96-50(89)39(86)38(42)85)99-28(14-70)43(49)101-51-32(63-18(4)74)44(35(82)24(10-66)97-51)102-52-40(87)48(36(83)25(11-67)98-52)107-58(55(92)93)6-20(76)30(61-16(2)72)46(105-58)34(81)23(79)9-65/h19-53,64-70,75-89H,5-14H2,1-4H3,(H,60,71)(H,61,72)(H,62,73)(H,63,74)(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 IHIFHCCZLOZYNI-PZNLBNHOSA-N 1581.400 1580.53466 O([C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O[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)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)NC(C)=O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O)O)O)O)[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)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)[H])C(=O)O GlyGen:G40183QN|PMID:10949532|PMID:31537530|PMID:33164488|GlyTouCan:G40183QN chebi_ontology owl:Class CHEBI:70970 biolink:NamedThing amino heptasaccharide A heptasaccharide derivative having one or more substituted or unsubstituted amino groups in place of hydroxy groups at unspecified positions. tmp52fbn6jp_chebi_relaxed.owl amino heptasaccharides chebi_ontology owl:Class CHEBI:72620 biolink:NamedThing 9-(alpha-D-glucosyl)kinetin An N-glycosyl compound that is kinetin in which an alpha-D-glucopyranosyl residue is attached at position N-9. tmp52fbn6jp_chebi_relaxed.owl 9-alpha-D-glucosylkinetin|Kinetin-9-N-glucoside|9-alpha-D-glucopyranosylkinetin|9-(alpha-D-glucopyranosyl)kinetin 0 C16H19N5O6 InChI=1S/C16H19N5O6/c22-5-9-11(23)12(24)13(25)16(27-9)21-7-20-10-14(18-6-19-15(10)21)17-4-8-2-1-3-26-8/h1-3,6-7,9,11-13,16,22-25H,4-5H2,(H,17,18,19)/t9-,11-,12+,13-,16+/m1/s1 OYLTWZIEBYEQGY-HMXKMONRSA-N 377.35200 377.13353 OC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2c(NCc3ccco3)ncnc12 HMDB:HMDB0012244|MetaCyc:CPD-4611|Reaxys:21539941 chebi_ontology owl:Class CHEBI:21731 biolink:NamedThing N-glycosyl compound A glycosyl compound arising formally from the elimination of water from a glycosidic hydroxy group and an H atom bound to a nitrogen atom, thus creating a C-N bond. tmp52fbn6jp_chebi_relaxed.owl glycosylamines|glycosylamine|N-glycosides|N-glycoside|N-glycosyl compounds chebi_ontology owl:Class CHEBI:153789 biolink:NamedThing N-[(3R,4R,5R,6R)-6-[[(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]-2,4,5-trihydroxyoxan-3-yl]acetamide tmp52fbn6jp_chebi_relaxed.owl 6-deoxy-alpha-L-galacto-hexopyranosyl-(1->2)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-D-gluco-hexopyranosyl-(1->6)-2-acetamido-2-deoxy-D-galacto-hexopyranose|Fuc(a1-2)Gal(b1-4)GlcNAc(?1-6)GalNAc|WURCS=2.0/4,4,3/[a2112h-1x_1-5_2*NCC/3=O][a2122h-1x_1-5_2*NCC/3=O][a2112h-1b_1-5][a1221m-1a_1-5]/1-2-3-4/a6-b1_b4-c1_c2-d1 0 C28H48N2O20 InChI=1S/C28H48N2O20/c1-7-15(35)20(40)22(42)27(45-7)50-24-21(41)16(36)10(4-31)47-28(24)49-23-11(5-32)48-26(14(19(23)39)30-9(3)34)44-6-12-17(37)18(38)13(25(43)46-12)29-8(2)33/h7,10-28,31-32,35-43H,4-6H2,1-3H3,(H,29,33)(H,30,34)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,22-,23+,24+,25?,26?,27-,28-/m0/s1 RPFWYCRETRUYEB-OALNKOHBSA-N 732.686 732.28004 O([C@H]1[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]1CO)OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O)[C@H]2O)[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]4O)C)CO GlyGen:G74642TI|GlyTouCan:G74642TI chebi_ontology owl:Class CHEBI:69490 biolink:NamedThing Smardaesidin D tmp52fbn6jp_chebi_relaxed.owl 1beta,3beta,9alpha-trihydroxyisopimara-8(14),15-dien-7-one 0 C20H30O4 InChI=1S/C20H30O4/c1-6-18(4)7-8-20(24)12(11-18)13(21)9-14-17(2,3)15(22)10-16(23)19(14,20)5/h6,11,14-16,22-24H,1,7-10H2,2-5H3/t14-,15-,16+,18-,19+,20+/m0/s1 ZTWPAGAVIFLSKK-LOBZHTCKSA-N 334.44980 334.21441 [H][C@@]12CC(=O)C3=C[C@](C)(CC[C@]3(O)[C@@]1(C)[C@H](O)C[C@H](O)C2(C)C)C=C PMID:21999655 chebi_ontology owl:Class CHEBI:79084 biolink:NamedThing tricyclic diterpenoid Any diterpenoid with a tricyclic skeleton. tmp52fbn6jp_chebi_relaxed.owl tricyclic diterpenoids chebi_ontology owl:Class CHEBI:165323 biolink:NamedThing 2,3-Dinor-11b-PGF2alpha tmp52fbn6jp_chebi_relaxed.owl (Z)-5-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoic acid 0 C18H30O5 InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14+,15+,16-,17-/m0/s1 IDKLJIUIJUVJNR-KSJYGFEGSA-N 326.433 326.20932 O[C@@H]1[C@@H]([C@H]([C@@H](O)C1)/C=C/[C@@H](O)CCCCC)C/C=C\CC(O)=O LIPID_MAPS_instance:LMFA03010011|Chemspider:4446159 chebi_ontology owl:Class CHEBI:26347 biolink:NamedThing prostanoid The family of natural prostaglandins and prostaglandin-like compounds including prostacyclins and thromboxanes. tmp52fbn6jp_chebi_relaxed.owl prostanoids|prostanoid chebi_ontology owl:Class CHEBI:103485 biolink:NamedThing N-[(3R,9R,10R)-9-[[benzoyl(methyl)amino]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]benzamide tmp52fbn6jp_chebi_relaxed.owl 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-CYNXIGLJSA-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-14829 chebi_ontology owl:Class CHEBI:139406 biolink:NamedThing 4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butyl hexopyranoside tmp52fbn6jp_chebi_relaxed.owl 0 C26H36O11 InChI=1S/C26H36O11/c1-34-20-9-14(3-5-18(20)29)7-16(11-27)17(8-15-4-6-19(30)21(10-15)35-2)13-36-26-25(33)24(32)23(31)22(12-28)37-26/h3-6,9-10,16-17,22-33H,7-8,11-13H2,1-2H3 DRLPXFRWJUZTMG-UHFFFAOYSA-N 524.558 524.22576 C=1C=C(C=C(C1O)OC)CC(C(COC2C(C(C(C(O2)CO)O)O)O)CC3=CC(=C(C=C3)O)OC)CO HMDB:HMDB0037083|Chemspider:22370029 chebi_ontology owl:Class CHEBI:1646 biolink:NamedThing 3-Oxooctanoyl-[acp] tmp52fbn6jp_chebi_relaxed.owl 3-Oxooctanoyl-[acp]|3-Oxooctanoyl-[acyl-carrier protein] 0 C8H13O2SR 173.254 173.06363 CCCCCC(=O)CC(=O)S[*] KEGG:C05750 chebi_ontology owl:Class CHEBI:84646 biolink:NamedThing 3-oxoacyl-[acyl-carrier-protein] tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:141966 biolink:NamedThing (-)-voacangine A monoterpenoid indole alkaloid with formula C22H28N2O3, isolated from several plant species. tmp52fbn6jp_chebi_relaxed.owl 12-methoxyibogamine-18-carboxylic acid methyl ester|voacangine|(-)-voacangine|methyl (6xi)-12-methoxy-2alpha-ibogamine-18-carboxylate|carbomethoxyibogaine 0 C22H28N2O3 InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14-,20-,22+/m0/s1 MMAYTCMMKJYIAM-RUGRQLENSA-N 368.477 368.20999 CC[C@H]1C[C@]2(C[C@]3(C4=C(CCN(C2)[C@@]13[H])C=5C=C(C=CC5N4)OC)C(=O)OC)[H] PMID:23569415|KNApSAcK:C00025223|PMID:24484240|PMID:22155252|PMID:26140390|CAS:510-22-5|PMID:31364847|Reaxys:55361|PMID:29728039|PMID:14254313|PMID:19647051|PMID:15357977|PMID:17405098|PMID:17268963|PMID:27448833|Patent:US2013211073|Wikipedia:Voacangine|PMID:29883785 chebi_ontology owl:Class CHEBI:25248 biolink:NamedThing methyl ester Any carboxylic ester resulting from the formal condensation of a carboxy group with methanol. tmp52fbn6jp_chebi_relaxed.owl carboxylic acid methyl esters|carboxylic acid methyl ester 0 C2H3O2R 59.044 59.01330 COC([*])=O chebi_ontology owl:Class CHEBI:73353 biolink:NamedThing Ala-Leu-Ala-Pro A tetrapeptide composed of L-alanine, L-leucine, L-alanine, and L-proline joined in sequence by peptide linkages. tmp52fbn6jp_chebi_relaxed.owl A-L-A-P|L-Ala-L-Leu-L-Ala-L-Pro|L-alanyl-L-leucyl-L-alanyl-L-proline|ALAP 0 C17H30N4O5 InChI=1S/C17H30N4O5/c1-9(2)8-12(20-14(22)10(3)18)15(23)19-11(4)16(24)21-7-5-6-13(21)17(25)26/h9-13H,5-8,18H2,1-4H3,(H,19,23)(H,20,22)(H,25,26)/t10-,11-,12-,13-/m0/s1 RUQBGIMJQUWXPP-CYDGBPFRSA-N 370.44390 370.22162 CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O chebi_ontology owl:Class CHEBI:102639 biolink:NamedThing LSM-13986 tmp52fbn6jp_chebi_relaxed.owl 0 C32H39N5O5 InChI=1S/C32H39N5O5/c1-19-15-37(20(2)17-38)31(39)30-28(25-13-9-10-14-26(25)36(30)6)24-12-8-7-11-23(24)18-41-27(19)16-35(5)32(40)33-29-21(3)34-42-22(29)4/h7-14,19-20,27,38H,15-18H2,1-6H3,(H,33,40)/t19-,20+,27-/m0/s1 WBCPGODJHKXDGU-VKIDHGPPSA-N 573.684 573.29512 C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=C(ON=C4C)C)C5=CC=CC=C5N2C)[C@H](C)CO LINCS:LSM-13986 chebi_ontology owl:Class CHEBI:46867 biolink:NamedThing indolyl carboxylic acid tmp52fbn6jp_chebi_relaxed.owl indolyl carboxylic acids chebi_ontology owl:Class CHEBI:76052 biolink:NamedThing phenylalanine-d5 A deuterated compound that is phenylalanine in which the five aromatic hydrogens are replaced by deuterium. tmp52fbn6jp_chebi_relaxed.owl (2,3,4,5,6-()H5)phenylalanine|2,3,4,5,6-pentadeuteriophenylalanine 0 C9H6D5NO2 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/i1D,2D,3D,4D,5D COLNVLDHVKWLRT-RALIUCGRSA-N 170.223 170.11036 [2H]c1c([2H])c([2H])c(CC(N)C(O)=O)c([2H])c1[2H] Reaxys:3965122|CAS:56253-90-8 chebi_ontology owl:Class CHEBI:76107 biolink:NamedThing deuterated compound Any isotopically modified compound that has one or more hydrogen atoms replaced by deuterium. tmp52fbn6jp_chebi_relaxed.owl (2)H-labelled compounds|deuterium-labelled compounds|deuterium-labelled compound|deuterium-labeled compounds|(2)H-labeled compound|deuterated compounds|(2)H-labeled compounds|deuterium-labeled compound|(2)H-labelled compound chebi_ontology owl:Class CHEBI:96330 biolink:NamedThing 3-(2-fluorophenyl)-1-[[(8R,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]-1-methylurea tmp52fbn6jp_chebi_relaxed.owl 0 C23H33FN6O4 InChI=1S/C23H33FN6O4/c1-16-11-30(17(2)14-31)22(32)9-6-10-29-12-18(26-27-29)15-34-21(16)13-28(3)23(33)25-20-8-5-4-7-19(20)24/h4-5,7-8,12,16-17,21,31H,6,9-11,13-15H2,1-3H3,(H,25,33)/t16-,17+,21-/m1/s1 UGDLKAPALXLDHQ-LLGFUMIMSA-N 476.545 476.25473 C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3F)N=N2)[C@@H](C)CO LINCS:LSM-7709 chebi_ontology owl:Class CHEBI:66620 biolink:NamedThing neurolenin A A germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. tmp52fbn6jp_chebi_relaxed.owl (3aS,4R,6S,8Z,10R,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,6,7,10,11,11a-decahydrocyclodeca[b]furan-4-yl 3-methylbutanoate 0 C20H28O6 InChI=1S/C20H28O6/c1-11(2)8-17(22)25-15-10-20(5,24)16(21)7-6-12(3)9-14-18(15)13(4)19(23)26-14/h6-7,11-12,14-15,18,24H,4,8-10H2,1-3,5H3/b7-6-/t12-,14+,15+,18-,20-/m0/s1 ZGBPQHPXBVYXCV-IJZJBVBSSA-N 364.43270 364.18859 [H][C@@]12C[C@@H](C)\C=C/C(=O)[C@@](C)(O)C[C@@H](OC(=O)CC(C)C)[C@@]1([H])C(=C)C(=O)O2 PMID:10479310|Reaxys:1330438|PMID:12116880 chebi_ontology owl:Class CHEBI:162510 biolink:NamedThing Pro-Met-Glu tmp52fbn6jp_chebi_relaxed.owl (2S)-2-[[(2S)-4-methylsulanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid 0 C15H25N3O6S InChI=1S/C15H25N3O6S/c1-25-8-6-10(17-13(21)9-3-2-7-16-9)14(22)18-11(15(23)24)4-5-12(19)20/h9-11,16H,2-8H2,1H3,(H,17,21)(H,18,22)(H,19,20)(H,23,24)/t9-,10-,11-/m0/s1 XZBYTHCRAVAXQQ-DCAQKATOSA-N 375.440 375.14641 S(CC[C@H](NC(=O)[C@H]1NCCC1)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C chebi_ontology owl:Class CHEBI:63370 biolink:NamedThing aldoheptose derivative An aldose derivative that is formally obtained from an aldoheptose. tmp52fbn6jp_chebi_relaxed.owl aldoheptose derivatives chebi_ontology owl:Class CHEBI:63383 biolink:NamedThing heptose derivative A monosaccharide derivative that is formally obtained from a heptose. tmp52fbn6jp_chebi_relaxed.owl heptose derivatives chebi_ontology owl:Class CHEBI:164560 biolink:NamedThing Trp-Cys-Asp tmp52fbn6jp_chebi_relaxed.owl (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulanylpropanoyl]amino]butanedioic acid 0 C18H22N4O6S InChI=1S/C18H22N4O6S/c19-11(5-9-7-20-12-4-2-1-3-10(9)12)16(25)22-14(8-29)17(26)21-13(18(27)28)6-15(23)24/h1-4,7,11,13-14,20,29H,5-6,8,19H2,(H,21,26)(H,22,25)(H,23,24)(H,27,28)/t11-,13-,14-/m0/s1 KVMZNMYZCKORIG-UBHSHLNASA-N 422.460 422.12601 SC[C@H](NC(=O)[C@@H](N)CC=1C=2C(NC1)=CC=CC2)C(=O)N[C@@H](CC(O)=O)C(O)=O chebi_ontology owl:Class CHEBI:143162 biolink:NamedThing beta-alanyl-L-ornithine(1+) Major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl beta-alanyl-L-ornithine|betaAla-Orn|beta-Ala-L-Orn +1 C8H18N3O3 InChI=1S/C8H17N3O3/c9-4-1-2-6(8(13)14)11-7(12)3-5-10/h6H,1-5,9-10H2,(H,11,12)(H,13,14)/p+1/t6-/m0/s1 BVYMCOYDWKSPFS-LURJTMIESA-O 204.249 204.13427 O=C([O-])[C@@H](NC(CC[NH3+])=O)CCC[NH3+] chebi_ontology owl:Class CHEBI:50174 biolink:NamedThing 2Z-acitretin tmp52fbn6jp_chebi_relaxed.owl (2Z,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-UGOGCBOOSA-N 326.42934 326.18819 COc1cc(C)c(\C=C\C(C)=C\C=C\C(C)=C/C(O)=O)c(C)c1C Beilstein:3037158 chebi_ontology owl:Class CHEBI:50172 biolink:NamedThing acitretin A retinoid that consists of 3,7-dimethylnona-2,4,6,8-tetraenoic acid having a 4-methoxy-2,3,6-trimethylphenyl group attached at position 9. tmp52fbn6jp_chebi_relaxed.owl 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) IHUNBGSDBOWDMA-UHFFFAOYSA-N 326.42934 326.18819 [H]C(=CC(C)=CC(O)=O)C=C(C)C=C([H])c1c(C)cc(OC)c(C)c1C Reaxys:15057225|LINCS:LSM-5713|CAS:54757-46-9 chebi_ontology owl:Class CHEBI:86937 biolink:NamedThing S c CA acetate tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:66376 biolink:NamedThing michaolide C A cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. tmp52fbn6jp_chebi_relaxed.owl (1aS,1bS,4aR,5R,7E,10S,11E,14R,14aS)-14-hydroxy-7,11,14a-trimethyl-4-methylidene-3-oxo-1a,1b,3,4,4a,5,6,9,10,13,14,14a-dodecahydrooxireno[13,14]cyclotetradeca[1,2-b]furan-5,10-diyl diacetate 0 C24H32O8 InChI=1S/C24H32O8/c1-12-7-9-17(29-15(4)25)13(2)8-10-19(27)24(6)22(32-24)21-20(14(3)23(28)31-21)18(11-12)30-16(5)26/h7-8,17-22,27H,3,9-11H2,1-2,4-6H3/b12-7+,13-8+/t17-,18+,19+,20+,21-,22-,24-/m0/s1 DQOVBYCKEDMWMR-NZVYTFDISA-N 448.50610 448.20972 [H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\C(C)=C\C[C@H](OC(C)=O)\C(C)=C\C[C@@H](O)[C@]1(C)O[C@@]21[H])OC(C)=O Reaxys:11101587|PMID:17473465 chebi_ontology owl:Class CHEBI:60687 biolink:NamedThing cembrane diterpenoid One of a class of 14-membered macrocyclic diterpenoids characterised by the presence of an isopropyl group at C-1 and by three symmetrically disposed methyl groups at C-4, -8 and -12. tmp52fbn6jp_chebi_relaxed.owl cembrane diterpenoids|cembranoid|cembranoids chebi_ontology owl:Class CHEBI:17089 biolink:NamedThing glycoprotein A compound in which a carbohydrate component is covalently bound to a protein component. tmp52fbn6jp_chebi_relaxed.owl glicoproteinas|glycoproteine|Glykoprotein|Glykoproteine|glycoproteines|glycoproteins|Glycoprotein|glicoproteina KEGG:C00326 CHEBI:5481|CHEBI:14349|CHEBI:5493 chebi_ontology owl:Class CHEBI:33837 biolink:NamedThing conjugated protein Conjugated protein is a protein that contains a non-peptide component, usually in stoichiometric proportion. tmp52fbn6jp_chebi_relaxed.owl conjugated proteins|complex protein COMe:PRX000001 chebi_ontology owl:Class CHEBI:61213 biolink:NamedThing methyl beta-D-tyvelopyranoside A methyl glycoside having beta-D-tyvelose as the glycoside component. tmp52fbn6jp_chebi_relaxed.owl methyl 3,6-dideoxy-beta-D-arabino-hexoside|methyl beta-D-tyveloside|beta-D-Tyv-OCH3|beta-D-Tyv-OMe|methyl 3,6-dideoxy-beta-D-arabino-hexopyranoside 0 C7H14O4 InChI=1S/C7H14O4/c1-4-5(8)3-6(9)7(10-2)11-4/h4-9H,3H2,1-2H3/t4-,5+,6+,7-/m1/s1 DRIBCYZSKHETPK-JRTVQGFMSA-N 162.18370 162.08921 CO[C@@H]1O[C@H](C)[C@@H](O)C[C@@H]1O Reaxys:1341502|PMID:9008846 chebi_ontology owl:Class CHEBI:63367 biolink:NamedThing monosaccharide derivative A carbohydrate derivative that is formally obtained from a monosaccharide. tmp52fbn6jp_chebi_relaxed.owl monosaccharide derivatives chebi_ontology owl:Class CHEBI:76666 biolink:NamedThing (3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontapentaenoyl-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,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontapentaenoic acid. tmp52fbn6jp_chebi_relaxed.owl (R)-3-hydroxy-(21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-coenzyme A|(3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontapentaenoyl-coenzyme A|(R)-3-hydroxy-(21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-CoA|3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriaconta-21,24,27,30,33-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} 0 C57H96N7O18P3S InChI=1S/C57H96N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,43-46,50-52,56,65,68-69H,4,7,10,13,16,19-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/b6-5-,9-8-,12-11-,15-14-,18-17-/t45-,46-,50-,51-,52+,56-/m1/s1 OWCSYUWJRXXMQT-KBHDNHGZSA-N 1292.39500 1291.57454 CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC[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:166724 biolink:NamedThing 7-Sulfocholic acid tmp52fbn6jp_chebi_relaxed.owl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-sulooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid 0 C24H40O8S InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)32-33(29,30)31/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 RRVLNNMINXAIKC-OELDTZBJSA-N 488.640 488.24439 S(O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])([C@@H](O)C[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H])(O)(=O)=O LIPID_MAPS_instance:LMST05020039|Chemspider:404001|HMDB:HMDB0002421 chebi_ontology owl:Class CHEBI:36078 biolink:NamedThing cholanoid tmp52fbn6jp_chebi_relaxed.owl cholanoids|bile acids and derivatives LIPID_MAPS_class:LMST04 CHEBI:22867|CHEBI:50419 chebi_ontology owl:Class CHEBI:77316 biolink:NamedThing 2,4,6-trinitroxylene A C-nitro compound that is m-xylene bearing three nitro substituents at positions 2, 4 and 6. tmp52fbn6jp_chebi_relaxed.owl 2,4,6-Trinitro-m-xylene|2,4-dimethyl-1,3,5-trinitrobenzene 0 C8H7N3O6 InChI=1S/C8H7N3O6/c1-4-6(9(12)13)3-7(10(14)15)5(2)8(4)11(16)17/h3H,1-2H3 GGGVOOMKPJYWDF-UHFFFAOYSA-N 241.15770 241.03348 Cc1c(cc(c(C)c1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O CAS:632-92-8 chebi_ontology owl:Class CHEBI:68855 biolink:NamedThing ioflupane I(123) An azabicycloalkane that is ecgonine methyl ester in which the N-methyl group is replaced by 3-fluoropropyl and the 3beta-hydroxy group is replaced by 4-((123)I)iodophenyl. Used for the imaging of dopamine transporters in the brain of adult patients with potential Parkinsonian Syndromes. tmp52fbn6jp_chebi_relaxed.owl methyl (1R,2S,3S,5S)-8-(3-fluoropropyl)-3-[4-((123)I)iodophenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate|Datscan|123I-Ioflupane|ioflupane (123I)|ioflupane ((123)I)|ioflupano (123I)|ioflupanum (123I)|123I-FP-CIT 0 C18H23F[123I]NO2 InChI=1S/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3/t14-,15+,16+,17-/m0/s1/i20-4 HXWLAJVUJSVENX-HFIFKADTSA-N 427.291 427.07688 [H][C@]12CC[C@]([H])([C@H]([C@H](C1)c1ccc([123I])cc1)C(=O)OC)N2CCCF PMID:22785531|PMID:23039635|PMID:22833860|PMID:22323748|PMID:21410815|PMID:22237674|PMID:21881474|PMID:22256203|PMID:21883027|PMID:22500370|PMID:23071169|PMID:21975260|KEGG:D10014|PMID:21406999|PMID:22592286|Drug_Central:4230|CAS:155798-07-5|PMID:22497105|PMID:22492213|PMID:22565571|Wikipedia:Ioflupane_(123I)|PMID:21870999|PMID:22030322|PMID:21278615|PMID:22653326|PMID:22382608|PMID:21916850 chebi_ontology owl:Class CHEBI:88068 biolink:NamedThing monosialomonoglycosylceramide(1-) An anionic ganglioside in which the oligosaccharide portion is composed of a monosaccharide to which one sialic acid residue is attached. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:79346 biolink:NamedThing anionic ganglioside Any carbohydrate acid derivative anion obtained by deprotonation of at least one of the neuraminosyl carboxy groups of a ganglioside. tmp52fbn6jp_chebi_relaxed.owl ganglioside anion chebi_ontology owl:Class CHEBI:118299 biolink:NamedThing N-[(2S,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-2-pyridin-4-ylacetamide tmp52fbn6jp_chebi_relaxed.owl 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-BFHYXJOUSA-N 293.362 293.17394 C1C[C@H]([C@H](O[C@@H]1CCN)CO)NC(=O)CC2=CC=NC=C2 LINCS:LSM-29748 chebi_ontology owl:Class CHEBI:111347 biolink:NamedThing 2-(5-chloro-2,4-dimethoxyanilino)-1-(4-ethyl-1-piperazinyl)-1-propanone tmp52fbn6jp_chebi_relaxed.owl 0 C17H26ClN3O3 InChI=1S/C17H26ClN3O3/c1-5-20-6-8-21(9-7-20)17(22)12(2)19-14-10-13(18)15(23-3)11-16(14)24-4/h10-12,19H,5-9H2,1-4H3 CCRQIVPKRVZJGE-UHFFFAOYSA-N 355.860 355.16627 CCN1CCN(CC1)C(=O)C(C)NC2=CC(=C(C=C2OC)OC)Cl LINCS:LSM-22803 chebi_ontology owl:Class CHEBI:64212 biolink:NamedThing sulindac sulfone A sulfone metabolite of sulindac that inhibits cell growth by inducing apoptosis independently of cyclooxygenase inhibition. It inhibits the development and induces regression of premalignant adenomatous polyps. Lipoxygenase and Cox-2 inhibitor. tmp52fbn6jp_chebi_relaxed.owl {(1Z)-5-fluoro-2-methyl-1-[4-(methylsulfonyl)benzylidene]-1H-inden-3-yl}acetic acid|exisulind|cis-5-Fluoro-2-methyl-1-(p-methylsulfonylbenzylidenyl)indene-3-acetic acid|5-Fluoro-2-methyl-1-((Z)-p-(methylsulfonyl)benzylidene)indene-3-acetic acid 0 C20H17FO4S InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9- MVGSNCBCUWPVDA-MFOYZWKCSA-N 372.41000 372.08316 CC1=C(CC(O)=O)c2cc(F)ccc2C\1=C/c1ccc(cc1)S(C)(=O)=O Drug_Central:3219|PMID:20374023|Patent:US5776962|CAS:59973-80-7|PMID:22364235|Patent:EP1336602|Wikipedia:Exisulind|Reaxys:7887099|Patent:US5696159|PMID:20332437|PMID:21735687|PMID:17016604|PMID:21515355 chebi_ontology owl:Class CHEBI:73116 biolink:NamedThing (9Z,12Z,15Z)-3-hydroxyoctadecatrienoylcarnitine An O-acylcarnitine having (9Z,12Z,15Z)-3-hydroxyoctadecatrienoyl as the acyl substituent. tmp52fbn6jp_chebi_relaxed.owl 3-{[(9Z,12Z,15Z)-3-hydroxyoctadeca-9,12,15-trienoyl]oxy}-4-(trimethylammonio)butanoate|3-{[(9Z,12Z,15Z)-3-hydroxyoctadeca-9,12,15-trienoyl]oxy}-4-(trimethylazaniumyl)butanoate|9--cis,12-cis,15-cis-3-hydroxyoctadecatrienoylcarnitine 0 C25H43NO5 InChI=1S/C25H43NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)19-25(30)31-23(20-24(28)29)21-26(2,3)4/h6-7,9-10,12-13,22-23,27H,5,8,11,14-21H2,1-4H3/b7-6-,10-9-,13-12- ZJZLUQLCVQGASB-QNEBEIHSSA-N 437.61260 437.31412 CC\C=C/C\C=C/C\C=C/CCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C PMID:23315938 chebi_ontology owl:Class CHEBI:17387 biolink:NamedThing O-acylcarnitine Any carboxylic ester obtained by the O-acylation of carnitine. tmp52fbn6jp_chebi_relaxed.owl CHEBI:7673|CHEBI:12712 chebi_ontology owl:Class CHEBI:120736 biolink:NamedThing benzoic acid [2-methoxy-5-[[[(3-nitrophenyl)-oxomethyl]hydrazinylidene]methyl]phenyl] ester tmp52fbn6jp_chebi_relaxed.owl 0 C22H17N3O6 InChI=1S/C22H17N3O6/c1-30-19-11-10-15(12-20(19)31-22(27)16-6-3-2-4-7-16)14-23-24-21(26)17-8-5-9-18(13-17)25(28)29/h2-14H,1H3,(H,24,26) LOPVZRLCZIXWIQ-UHFFFAOYSA-N 419.388 419.11174 COC1=C(C=C(C=C1)C=NNC(=O)C2=CC(=CC=C2)[N+](=O)[O-])OC(=O)C3=CC=CC=C3 LINCS:LSM-32178 chebi_ontology owl:Class CHEBI:81780 biolink:NamedThing Pyriminobac-methyl tmp52fbn6jp_chebi_relaxed.owl 0 C17H19N3O6 InChI=1S/C17H19N3O6/c1-10(20-25-5)11-7-6-8-12(15(11)16(21)24-4)26-17-18-13(22-2)9-14(19-17)23-3/h6-9H,1-5H3/b20-10+ USSIUIGPBLPCDF-KEBDBYFISA-N 361.34930 361.12739 CO\N=C(/C)c1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)OC CAS:147411-69-6|HMDB:HMDB0040546|KEGG:C18486 chebi_ontology owl:Class CHEBI:41688 biolink:NamedThing crystal violet An organic chloride salt that is the monochloride salt of crystal violet cation. It has been used in creams for the topical treatment of bacterial and fungal infections, being effective against some Gram-positive bacteria (notably Staphylococcus species) and some pathogenic fungi (including Candida species) but use declined following reports of animal carcinogenicity. It has also been used for dying wood, silk, and paper, as well as a histological stain. tmp52fbn6jp_chebi_relaxed.owl Axuris|Basic Violet 3|hexamethyl-p-rosaniline chloride|Calcozine Violet 6BN|Meroxyl|Basic Violet BN|C.I. Basic violet 3|N-(-4-{bis[4-(dimethylamino)phenyl]methylene}2,5-cyclohexadien-1-ylidene)-N-methyltrimethanaminium chloride|methylrosaniline chloride|Atmonil|N-(4-{bis[4-(dimethylamino)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium|methylrosanilinium chloride|Bismuth Violet|Calcozine Violet C|C.I. 42555|Meroxylan|Blaues pyoktanin|cloruro de metilrosanilina|Avermin|CI Basic Violet 3|Gentian violet|hexamethylpararosaniline chloride|4-{bis[4-(dimethylamino)phenyl]methylene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride|Badil|Vianin|Gentiaverm|methylrosanilinii chloridum|Brilliant Violet 5B|(4-{bis[-(dimethylamino)phenyl]methylene}-2,5-cyclohexadien-1-ylidene)dimethylammonium chloride|aniline violet|Viocid|Adergon|Gentianaviolett|CI 42555|Pyoktanin|chlorure de methylrosanilinium 0 C25H30ClN3 InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1 ZXJXZNDDNMQXFV-UHFFFAOYSA-M 407.97900 407.21283 [Cl-].CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(cc1)N(C)C PMID:23598113|PMID:18464526|PMID:21444708|HMDB:HMDB0014550|PMID:23007862|PMID:3150994|PMID:24118276|PMID:2272286|PMID:745616|PMID:23664476|CAS:548-62-9|Reaxys:3580948|PMID:21095530|PMID:22889741|PMID:6304876|Wikipedia:Crystal_violet|PMID:21324408|KEGG:D01046|PMID:434094|DrugBank:DB00406|PMID:3151757|PDBeChem:CVI|PMID:23724934|PMID:23465793 CHEBI:3933 chebi_ontology owl:Class CHEBI:149600 biolink:NamedThing 3'-methylepicatechin-7-sulfate tmp52fbn6jp_chebi_relaxed.owl 0 C16H16O9S InChI=1S/C16H16O9S/c1-23-15-4-8(2-3-11(15)17)16-13(19)7-10-12(18)5-9(6-14(10)24-16)25-26(20,21)22/h2-6,13,16-19H,7H2,1H3,(H,20,21,22)/t13-,16-/m1/s1 RIKCESGMRQZLKQ-CZUORRHYSA-N 384.360 384.05150 S(OC=1C=C2O[C@@H]([C@H](O)CC2=C(O)C1)C3=CC(OC)=C(O)C=C3)(O)(=O)=O 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. tmp52fbn6jp_chebi_relaxed.owl catechin|(+/-)-Catechin|catechins 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 KEGG:C17590|LINCS:LSM-1682 chebi_ontology owl:Class CHEBI:171788 biolink:NamedThing Citronellyl propionate tmp52fbn6jp_chebi_relaxed.owl 3,7-dimethyloct-6-enyl propanoate 0 C13H24O2 InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3 POPNTVRHTZDEBW-UHFFFAOYSA-N 212.333 212.17763 O(CCC(CCC=C(C)C)C)C(=O)CC HMDB:HMDB0037226|LIPID_MAPS_instance:LMFA07010820|Chemspider:8502|CAS:141-14-0 chebi_ontology owl:Class CHEBI:182212 biolink:NamedThing 3,5-Dihydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-16-one tmp52fbn6jp_chebi_relaxed.owl 3,5-dihydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-16-one 0 C21H32O5 InChI=1S/C21H32O5/c1-11-8-13(22)12-9-15-20(4,26-18(12)25-11)7-6-14-19(2,3)16(23)10-17(24)21(14,15)5/h11,14-17,23-24H,6-10H2,1-5H3 IUVZTUKGYOYDHT-UHFFFAOYSA-N 364.482 364.22497 O1C2(C(C3(C(C(C(O)CC3O)(C)C)CC2)C)CC4=C1OC(CC4=O)C)C Chemspider:23550514 chebi_ontology owl:Class CHEBI:63416 biolink:NamedThing 4-amino-5-ammoniomethyl-2-methylpyrimidine The ammonium ion formed from 4-amino-5-aminomethyl-2-methylpyrimidine by protonation of the primary amino group; principle microspecies at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl (4-amino-2-methylpyrimidin-5-yl)methanaminium|4-amino-5-azaniumylmethyl-2-methylpyrimidine|4-amino-5-aminomethyl-2-methylpyrimidine +1 C6H11N4 InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)/p+1 OZOHTVFCSKFMLL-UHFFFAOYSA-O 139.17830 139.09782 Cc1ncc(C[NH3+])c(N)n1 PMID:18054064 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). tmp52fbn6jp_chebi_relaxed.owl ammonium ion derivatives|azanium ion derivative|azanium ion derivatives chebi_ontology owl:Class CHEBI:140720 biolink:NamedThing (S)-3-hydroxyhexacosanoyl-CoA(4-) tmp52fbn6jp_chebi_relaxed.owl -4 C47H82N7O18P3S InChI=1S/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,55,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-4/t35-,36+,40+,41+,42-,46+/m0/s1 GBMJOTOUUWGTIA-FUMULLQGSA-J 1158.179 1157.46719 CCCCCCCCCCCCCCCCCCCCCCC[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 chebi_ontology owl:Class CHEBI:141353 biolink:NamedThing 3-oxoisoapionate Major microspecies at pH 7.3 tmp52fbn6jp_chebi_relaxed.owl 3-oxoisoapionate -1 C5H7O6 InChI=1S/C5H8O6/c6-1-3(8)5(11,2-7)4(9)10/h6-7,11H,1-2H2,(H,9,10)/p-1 HBARXKFONQENLN-UHFFFAOYSA-M 163.106 163.02481 C([O-])(C(O)(C(=O)CO)CO)=O PMID:29867142 chebi_ontology owl:Class CHEBI:36059 biolink:NamedThing hydroxy monocarboxylic acid anion Any monocarboxylic acid anion carrying at least one hydroxy substituent. tmp52fbn6jp_chebi_relaxed.owl hydroxymonocarboxylic acid anions|hydroxymonocarboxylic acid anion|hydroxy monocarboxylic acid anions chebi_ontology owl:Class CHEBI:59578 biolink:NamedThing alpha-D-Galp-(1->6)-D-Galp A glycosylgalactose consisting of D-galactose having an alpha-D-galactosyl residue attached at the 6-position. tmp52fbn6jp_chebi_relaxed.owl 6-O-alpha-D-galactopyranosyl-D-galactopyranose|alpha-Gal-(1-6)-Gal|alpha-D-Gal-(1->6)-D-Gal|WURCS=2.0/2,2,1/[a2112h-1x_1-5][a2112h-1a_1-5]/1-2/a6-b1|Galalpha1-6Gal|alpha-D-galactosyl-(1->6)-D-galactose|alpha-D-galactopyranosyl-(1->6)-D-galactopyranose 0 C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11?,12+/m1/s1 DLRVVLDZNNYCBX-BQYJSGCXSA-N 342.29650 342.11621 OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O Beilstein:1292779|PMID:1719024|Reaxys:1292779|GlyGen:G86123DJ|GlyTouCan:G86123DJ chebi_ontology owl:Class CHEBI:35317 biolink:NamedThing glycosylgalactose A disaccharide which has a galactose residue at the reducing end. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:141521 biolink:NamedThing trandolaprilat A heterobicyclic compound that is trandolapril in which the ethyl ester group has been hydrolysed to the corresponding acid group. It is the active metabolite of the prodrug trandolapril. tmp52fbn6jp_chebi_relaxed.owl trandolapril diacid|RU44403|trandolaprilatum|(2S,3aR,7aS)-1-((S)-N-((S)-1-carboxy-3-phenylpropyl)alanyl)hexahydro-2-indolinecarboxylic acid|RU 44403|RU-44403|(2S,3aR,7aS)-1-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]octahydro-1H-indole-2-carboxylic acid|trandolaprilate|trandolaprilat|1-(2-((1-carboxy-3-phenylpropyl)amino)-1-oxopropyl)octahydro-1H-indole-2-carboxylic acid 0 C22H30N2O5 InChI=1S/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)/t14-,16+,17-,18-,19-/m0/s1 AHYHTSYNOHNUSH-HXFGRODQSA-N 402.491 402.21547 [H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(O)=O)[C@@]1([H])CCCC2)C(O)=O PMID:25864194|PMID:7531766|PMID:20488190|Chemspider:4576532|PMID:8258671|KEGG:C21515|PMID:8396059|PDBeChem:X93|PMID:7527103|PMID:2478763|PMID:2847673|PMID:7527094|Patent:CN101460459|PMID:2551273|PMID:11409646|PMID:3383998|Patent:CN101302185|PMID:12736518|CAS:87679-71-8|PMID:17117442|HMDB:HMDB0060583|Reaxys:8875886|DrugBank:DB14209 chebi_ontology owl:Class CHEBI:17560 biolink:NamedThing 2,2'-iminodipropanoate tmp52fbn6jp_chebi_relaxed.owl 2,2'-azanediyldipropanoate -2 C6H9NO4 InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-2 FIOHTMQGSFVHEZ-UHFFFAOYSA-L 159.14000 159.05425 CC(NC(C)C([O-])=O)C([O-])=O KEGG:C03210|Gmelin:406411 CHEBI:19284|CHEBI:11404 chebi_ontology owl:Class CHEBI:122160 biolink:NamedThing 1-(4-acetylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea tmp52fbn6jp_chebi_relaxed.owl 0 C17H17FN2OS InChI=1S/C17H17FN2OS/c1-12(21)14-4-8-16(9-5-14)20-17(22)19-11-10-13-2-6-15(18)7-3-13/h2-9H,10-11H2,1H3,(H2,19,20,22) NBJVCTQBIHIHGE-UHFFFAOYSA-N 316.395 316.10456 CC(=O)C1=CC=C(C=C1)NC(=S)NCCC2=CC=C(C=C2)F LINCS:LSM-33603 chebi_ontology owl:Class CHEBI:76224 biolink:NamedThing aromatic ketone A ketone in which the carbonyl group is attached to an aromatic ring. tmp52fbn6jp_chebi_relaxed.owl aryl ketones|aryl ketone|aromatic ketones chebi_ontology owl:Class CHEBI:179057 biolink:NamedThing D-erythro-Eritadenine tmp52fbn6jp_chebi_relaxed.owl 4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoic acid 0 C9H11N5O4 InChI=1S/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12) LIEMBEWXEZJEEZ-UHFFFAOYSA-N 253.218 253.08110 OC(CN1C2=NC=NC(N)=C2N=C1)C(O)C(O)=O HMDB:HMDB0029895|Chemspider:2830 chebi_ontology owl:Class CHEBI:20706 biolink:NamedThing 6-aminopurines Any compound having 6-aminopurine (adenine) as part of its structure. tmp52fbn6jp_chebi_relaxed.owl 6-aminopurines PMID:18524423|PMID:7342604|PMID:1646334 chebi_ontology owl:Class CHEBI:83504 biolink:NamedThing clopidogrel carboxylic acid A thienopyridine that is 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylacetic acid substituted by a 2-chlorophenyl group at position 2. It is a metabolite of the drug clopidogrel. tmp52fbn6jp_chebi_relaxed.owl (2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetic acid 0 C15H14ClNO2S InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) DCASRSISIKYPDD-UHFFFAOYSA-N 307.79500 307.04338 OC(=O)C(N1CCc2sccc2C1)c1ccccc1Cl PMID:24670351|PMID:19739245|PMID:22706585|Reaxys:14366675 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. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:71239 biolink:NamedThing (2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-CoA(5-) An acyl-CoA oxoanion obtained by deprotonation of the phosphate, diphosphate and carboxy groups of (2Z)-4-carboxy-2-sulfanylbut-2-enoyl-CoA. tmp52fbn6jp_chebi_relaxed.owl (2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-coenzyme A(5-)|5'-O-[({[4-({3-[(2-{[(2Z)-4-carboxylato-2-sulfanylbut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutoxy]phosphinato}oxy)phosphinato]-3'-O-phosphonatoadenosine -5 C26H35N7O19P3S2 InChI=1S/C26H40N7O19P3S2/c1-26(2,20(38)23(39)29-6-5-15(34)28-7-8-57-25(40)14(56)3-4-16(35)36)10-49-55(46,47)52-54(44,45)48-9-13-19(51-53(41,42)43)18(37)24(50-13)33-12-32-17-21(27)30-11-31-22(17)33/h3,11-13,18-20,24,37-38,56H,4-10H2,1-2H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/b14-3-/t13-,18-,19-,20?,24-/m1/s1 YQHFBNOCNNLEAS-WCWSGWIISA-I 906.64300 906.06694 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(O)C(=O)NCCC(=O)NCCSC(=O)C(\S)=C\CC([O-])=O PMID:9531630 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. tmp52fbn6jp_chebi_relaxed.owl acyl-CoA oxoanions chebi_ontology owl:Class CHEBI:31162 biolink:NamedThing acemetacin A carboxylic ester that is the carboxymethyl ester of indometacin. A non-steroidal anti-inflammatory drug, it is used in the treatment of rheumatoid arthritis, osteoarthritis, and low back pain, as well as for postoperative pain and inflammation. Its activity is due to both acemetacin and its major metabolite, indometacin. tmp52fbn6jp_chebi_relaxed.owl acemetacine|indometacin glycolic ester|TVX 3322|acemetacin|Solart|indomethacin glycolic ester|Emflex|indomethacin carboxymethyl ester|Acemix|acemetacinum|acemetacina|Rantudil|K-708|K 708|{2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetoxy}acetic acid|indometacin carboxymethyl ester|TV-1322 0 C21H18ClNO6 InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25) FSQKKOOTNAMONP-UHFFFAOYSA-N 415.82400 415.08227 COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCC(O)=O)c2c1 Drug_Central:47|LINCS:LSM-5753|Patent:US3910952|CAS:53164-05-9|KEGG:D01582|Wikipedia:Acemetacin|Patent:DE2234651|Reaxys:501672 chebi_ontology owl:Class CHEBI:24810 biolink:NamedThing indol-3-yl carboxylic acid Any indolyl carboxylic acid carrying an indol-3-yl or substituted indol-3-yl group. tmp52fbn6jp_chebi_relaxed.owl indol-3-yl carboxylic acids chebi_ontology owl:Class CHEBI:35123 biolink:NamedThing hydrogen manganate A manganese oxoanion that consists of manganic acid where one of the two OH groups has been deprotonated. tmp52fbn6jp_chebi_relaxed.owl HMnO4(-)|[Mn(OH)O3](-)|hydroxidotrioxidomanganate(1-)|hydrogen(tetraoxidomanganate)(1-)|[MnO3(OH)](-) -1 HMnO4 InChI=1S/Mn.H2O.3O/h;1H2;;;/q+1;;;;-1/p-1 NQNFPAGRZQMGFB-UHFFFAOYSA-M 119.94359 119.92608 [H]O[Mn]([O-])(=O)=O MolBase:775|Gmelin:1484173|Reaxys:16822708 chebi_ontology owl:Class CHEBI:79389 biolink:NamedThing monovalent inorganic anion Any inorganic anion with a valency of one. tmp52fbn6jp_chebi_relaxed.owl monovalent inorganic anions chebi_ontology owl:Class CHEBI:68606 biolink:NamedThing rilpivirine An aminopyrimidine that is pyrimidine-2,4-diamine in which the amino groups at positions 2 and 4 are substituted by 4-cyanophenyl and 4-[(E)-2-cyanovinyl]-2,6-dimethylphenyl groups respectively. Used for treatment of HIV. tmp52fbn6jp_chebi_relaxed.owl TMC278|4-{[4-({4-[(E)-2-cyanovinyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile|rilpivirine|4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile|TMC 278 0 C22H18N6 InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+ YIBOMRUWOWDFLG-ONEGZZNKSA-N 366.41850 366.15929 Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1 Patent:US2008280849|PMID:22096405|PMID:22343174|Patent:WO2004016581|Wikipedia:Rilpivirine|Patent:WO2004069812|PMID:20438081|Patent:WO2007082922|HMDB:HMDB0061725|PMID:22555080|PMID:21860365|PMID:22921088|PMID:22209291|PMID:19048650|PMID:22504027|PMID:22024527|PMID:15771449|PMID:22570576|PMID:22406117|PMID:21763935|PMID:21763936|PMID:21373646|PMID:21308448|PMID:19249947|PMID:22842995|PMID:22519768|Patent:WO2006035068|PMID:25017682|KEGG:D09720|PMID:22067667|PMID:22356290|PMID:15771441|PMID:22955279|PMID:22567823|PMID:20160045|PMID:22257626|CAS:500287-72-9|PDBeChem:T27|PMID:22430974|PMID:19678794|PMID:22951490|PMID:21997204|Patent:WO2006035069|DrugBank:DB08864|PMID:22664973|PMID:19548857|Reaxys:9952270|PMID:22878339|Patent:WO2006035067|Patent:WO2009007441|PMID:21763920|PMID:22293086|PMID:21902621|PMID:19328850|PMID:22729755|Patent:WO2007113254 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. tmp52fbn6jp_chebi_relaxed.owl nitrile|R-CN|Nitrile|a nitrile|Nitril|nitrilos|nitriles 0 CNR 26.01740 26.00307 [*]C#N KEGG:C00726 CHEBI:7584|CHEBI:25547|CHEBI:13426|CHEBI:13212|CHEBI:13660 chebi_ontology owl:Class CHEBI:29773 biolink:NamedThing aminooxidanide tmp52fbn6jp_chebi_relaxed.owl [H2NO](-)|dihydridooxidonitrate(1-)|aminooxidanide|azanolate -1 H2NO InChI=1S/H2NO/c1-2/h1H2/q-1 ZXKINMCYCKHYFR-UHFFFAOYSA-N 32.02202 32.01419 [H]N([H])[O-] chebi_ontology owl:Class CHEBI:33458 biolink:NamedThing nitrogen oxoanion tmp52fbn6jp_chebi_relaxed.owl nitrogen oxoanion|nitrogen oxoanions|oxoanions of nitrogen 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. tmp52fbn6jp_chebi_relaxed.owl (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 PMID:9066768|Reaxys:7913225|CAS:160219-64-7 chebi_ontology owl:Class CHEBI:25903 biolink:NamedThing peptide antibiotic A chemically diverse class of peptides that exhibit antimicrobial properties. tmp52fbn6jp_chebi_relaxed.owl peptide antibiotics PMID:33398258|MetaCyc:Peptide-Antibiotics chebi_ontology owl:Class CHEBI:76749 biolink:NamedThing bopindolol A racemate comprising of equal amounts of (R)-bopindolol and (S)-bopindolol. It is a non-selective antagonist of beta1- and beta2-adrenoceptors and a prodrug in which the ester group is hydrolysed to form the corresponding hydroxy derivative. tmp52fbn6jp_chebi_relaxed.owl rac-1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl benzoate|(RS)-bopindolol|bopindolol|bopindololum|Sandonorm|(+-)-1-[(1,1-Dimethylethyl)amino]-3-[(2-methyl-1H-indol-4-yl)oxy]-2-propanol benzoate|LT 31-200|(+-)-bopindolol|rac-bopindolol|racemic bopindolol PMID:11906483|PMID:8535397|PMID:7474556|PMID:12008130|Wikipedia:Bopindolol|PMID:14656606|PMID:32888198|DrugBank:DB08807|Drug_Central:389|PMID:11314603|PMID:9730775|PMID:2439815|CAS:62658-63-3|PMID:10474078|PMID:7902696|PMID:22477063|PMID:2568836|Chemspider:40146|KEGG:D07537|LINCS:LSM-45796|HMDB:HMDB0015696|PMID:1681490|PMID:6127218|PMID:8097742 chebi_ontology owl:Class CHEBI:37405 biolink:NamedThing 1,4,7-triazonane tmp52fbn6jp_chebi_relaxed.owl 1,4,7-triazacyclononane|[9]aneN3|1,4,7-triazonane|tacn 0 C6H15N3 InChI=1S/C6H15N3/c1-2-8-5-6-9-4-3-7-1/h7-9H,1-6H2 ITWBWJFEJCHKSN-UHFFFAOYSA-N 129.20352 129.12660 C1CNCCNCCN1 Beilstein:773877|CAS:4730-54-5|Gmelin:2614 chebi_ontology owl:Class CHEBI:36389 biolink:NamedThing saturated organic heteromonocyclic parent tmp52fbn6jp_chebi_relaxed.owl saturated heteromonocyclic parent hydride|saturated organic heteromonocyclic parents|saturated heteromonocyclic parent hydrides chebi_ontology owl:Class CHEBI:173682 biolink:NamedThing Cysteinyl-Hydroxyproline tmp52fbn6jp_chebi_relaxed.owl 1-(2-amino-3-sulanylpropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid 0 C8H14N2O4S InChI=1S/C8H14N2O4S/c9-5(3-15)7(12)10-2-4(11)1-6(10)8(13)14/h4-6,11,15H,1-3,9H2,(H,13,14) JQNFSWJEERESHM-UHFFFAOYSA-N 234.270 234.06743 SCC(N)C(=O)N1C(CC(O)C1)C(O)=O Chemspider:35032792|HMDB:HMDB0028776 chebi_ontology owl:Class CHEBI:103427 biolink:NamedThing 1-[(4R,7R,8S)-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]-3-propan-2-ylurea tmp52fbn6jp_chebi_relaxed.owl 0 C26H40N4O5 InChI=1S/C26H40N4O5/c1-16(2)27-26(33)28-20-10-11-22-21(12-20)25(32)29(5)14-23(34-6)17(3)13-30(18(4)15-35-22)24(31)19-8-7-9-19/h10-12,16-19,23H,7-9,13-15H2,1-6H3,(H2,27,28,33)/t17-,18-,23-/m1/s1 FNBLPFIHIJQMKK-PMAPCBKXSA-N 488.621 488.29987 C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCC3 LINCS:LSM-14771 chebi_ontology owl:Class CHEBI:4876 biolink:NamedThing etacrynic acid An aromatic ether that is phenoxyacetic acid in which the phenyl ring is substituted by chlorines at positions 2 and 3, and by a 2-methylidenebutanoyl group at position 4. It is a loop diuretic used to treat high blood pressure resulting from diseases such as congestive heart failure, liver failure, and kidney failure. It is also a glutathione S-transferase (EC 2.5.1.18) inhibitor. tmp52fbn6jp_chebi_relaxed.owl Edecril|Edecrina|Ethacrynate|Crinuryl|Endecril|Etacrinic acid|[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid|Reomax|ethacrynic acid|Otacril|(2,3-Dichloro-4-(2-methylene-1-oxobutyl)phenoxy)acetic acid|acidum etacrynicum|Methylenebutyrylphenoxyacetic acid|acido etacrinico|Mingit|acide etacrynique|Hidromedin|Uregit|etacrynic acid|Taladren|Hydromedin 0 C13H12Cl2O4 InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17) AVOLMBLBETYQHX-UHFFFAOYSA-N 303.13800 302.01126 CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl PDBeChem:EAA|Drug_Central:1071|DrugBank:DB00903|PMID:7932170|LINCS:LSM-3420|Reaxys:1915060|Beilstein:1915060|KEGG:D00313|Wikipedia:Etacrynic_acid|CAS:58-54-8|HMDB:HMDB0015039 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 tmp52fbn6jp_chebi_relaxed.owl 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:77011 biolink:NamedThing 5-O-mycaminosyltylonolide A macrolide antibiotic that is tylonolide having a beta-D-mycaminosyl residue attached at position 5. tmp52fbn6jp_chebi_relaxed.owl 5-O-(3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranosyl)-tylonolide|(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranoside|O-Mycaminosyltylonolide|5-O-beta-D-Mycaminosyltylonolide|Mycaminosyltylonolide 0 C31H51NO10 InChI=1S/C31H51NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,34,36,38-39H,8,11,14-16H2,1-7H3/b10-9+,17-13+/t18-,19+,20-,21+,22-,24-,25-,27+,28-,29-,30-,31+/m1/s1 WGUJDBLMJBJUQU-VKRLOHBMSA-N 597.73730 597.35130 CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(C)=C\[C@@H]1CO Patent:US2006014707|Reaxys:4730900|Patent:WO2013076169|MetaCyc:CPD-15944|CAS:61257-02-1|KEGG:C12002|Patent:US4537957 chebi_ontology owl:Class CHEBI:126781 biolink:NamedThing LSM-38344 tmp52fbn6jp_chebi_relaxed.owl 0 C23H31N3O5 InChI=1S/C23H31N3O5/c1-25-11-4-5-22(27)26(2)15-21-20(29-3)9-7-17(31-21)10-12-30-19-8-6-16(14-24)13-18(19)23(25)28/h6,8,13,17,20-21H,4-5,7,9-12,15H2,1-3H3/t17-,20-,21+/m0/s1 QFSKOESEFSVCGT-DZFGPLHGSA-N 429.510 429.22637 CN1CCCC(=O)N(C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C1=O)C=C(C=C3)C#N)OC)C LINCS:LSM-38344 chebi_ontology owl:Class CHEBI:76166 biolink:NamedThing 1,2-diacyl-3-O-[alpha-D-glucosyl-(1-> 2)-alpha-D-glucosyl]-sn-glycerol A alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3')-1,2-diacylglycerol in which the glycerol moiety has sn-configuration tmp52fbn6jp_chebi_relaxed.owl 1,2-diacyl-3-O-[alpha-D-glucopyranosyl-(1-> 2)-alpha-D-glucopyranosyl]-sn-glycerol|1,2-diacyl-3-O-[alpha-D-glucosyl-(1-> 2)-alpha-D-glucosyl]-sn-glycerol 0 C17H26O15R2 470.380 470.12717 OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1O chebi_ontology owl:Class CHEBI:63788 biolink:NamedThing alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3')-1,2-diacylglycerol A glycosylglycerol derivative in which the glycosyl moiety is alpha-D-glucosyl-(1->2)-alpha-D-glucosyl attached at O-3, with O-1 and O-2 both acylated. tmp52fbn6jp_chebi_relaxed.owl 3-{[alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranosyl]oxy}propane-1,2-diyl dialkanoate|alpha-D-glucosyl-(1->2)-alpha-D-glucosyl-(1->3')-1,2-diacylglycerol|3-[alpha-D-glucosyl-(1->2)-alpha-D-glucosyl]-1,2-diacylglycerol|Glcalpha1-2Glcalpha1-3'DG|alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3')-DG|3-{[2-O-(alpha-D-glucopyranosyl)-alpha-D-glucopyranosyl]oxy}propane-1,2-diyl dialkanoate|1,2-diacyl-3-[alpha-D-glucosyl-(1->2)-alpha-D-glucosyl]-glycerol 0 C17H26O15R2 470.380 470.12717 OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OCC(COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1O PMID:21784785 chebi_ontology owl:Class CHEBI:267413 biolink:NamedThing balsalazide A monohydroxybenzoic acid consisting of 5-aminosalicylic acid (mesalazine) linked to 4-aminobenzoyl-beta-alanine via an azo bond. tmp52fbn6jp_chebi_relaxed.owl 3-(2-{4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazinylidene)-6-oxocyclohexa-1,4-diene-1-carboxylic acid|5-[(E)-{4-[(2-carboxyethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoic acid|balsalazidum|5-[4-(2-carboxy-ethylcarbamoyl)-phenylazo]-2-hydroxy-benzoic acid|balsalazide|(E)-5-({p-[(2-carboxyethyl)carbamoyl]phenyl}azo)-2-salicylic acid|balsalazido|balsalazida|(E)-5-((4-(((2-carboxyethyl)amino)carbonyl)phenyl)azo)-2-hydroxybenzoic acid 0 C17H15N3O6 InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-19+ IPOKCKJONYRRHP-FMQUCBEESA-N 357.31750 357.09609 OC(=O)CCNC(=O)c1ccc(cc1)\N=N\c1ccc(O)c(c1)C(O)=O Reaxys:8081576|Wikipedia:Balsalazide|Patent:US4412992|Drug_Central:284|CAS:80573-04-2|Patent:GB2080796|Beilstein:8081576|DrugBank:DB01014|KEGG:D07488 chebi_ontology owl:Class CHEBI:25389 biolink:NamedThing monohydroxybenzoic acid Any hydroxybenzoic acid having a single phenolic hydroxy substituent on the benzene ring. tmp52fbn6jp_chebi_relaxed.owl monohydroxybenzoic acids chebi_ontology owl:Class CHEBI:86528 biolink:NamedThing N-(tricosanoyl)-[(4E,6E)-tetradecasphingadienine]-1-phosphoethanolamine A ceramide phosphoethanolamine (37:2) in which the acyl and sphingoid base specified is tricosanoyl and (4E,6E)-tetradecasphingadienine respectively. tmp52fbn6jp_chebi_relaxed.owl 2-aminoethyl (2S,3R,4E,6E)-3-hydroxy-2-(tricosanoylamino)tetradeca-4,6-dien-1-yl hydrogen phosphate|PE-Cer(d14:2(4E,6E)/23:0) 0 C39H77N2O6P InChI=1S/C39H77N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-33-39(43)41-37(36-47-48(44,45)46-35-34-40)38(42)32-30-28-26-24-12-10-8-6-4-2/h26,28,30,32,37-38,42H,3-25,27,29,31,33-36,40H2,1-2H3,(H,41,43)(H,44,45)/b28-26+,32-30+/t37-,38+/m0/s1 GHOYZKFJGQWFEZ-IGUKYYCESA-N 701.01220 700.55193 CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)\C=C\C=C\CCCCCCC LIPID_MAPS_instance:LMSP03020041 chebi_ontology owl:Class CHEBI:86527 biolink:NamedThing ceramide phosphoethanolamine (37:2) A ceramide phosphoethanolamine in which the sphingoid base and acyl group contains a total of 37 carbon atoms and 2 double bonds. tmp52fbn6jp_chebi_relaxed.owl PE-Cer(37:2) 0 C39H77N2O6P 700.5519 700.55192 NCCOP(O)(=O)OC[C@H](NC([*])=O)[C@H](O)[*] PMID:25502724 chebi_ontology owl:Class CHEBI:16037 biolink:NamedThing 2-nitropropane A secondary nitroalkane that is propane in which a hydrogen at position 2 has been replaced by a nitro group. Mainly used as a solvent (b.p. 120degreeC). tmp52fbn6jp_chebi_relaxed.owl dimethylnitromethane|i-C3H7NO2|2-Nitropropane|sec-nitropropane|isonitropropane|2-nitropropane 0 C3H7NO2 InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3 FGLBSLMDCBOPQK-UHFFFAOYSA-N 89.09322 89.04768 CC(C)[N+]([O-])=O UM-BBD_compID:c0555|MetaCyc:CPD-244|KEGG:C02116|PDBeChem:NIS|Reaxys:1740684|Wikipedia:2-Nitropropane|PMID:1934149|CAS:79-46-9|PMID:22319232|PMID:21860502|PMID:25892624 CHEBI:44443|CHEBI:19727|CHEBI:1226|CHEBI:11632 chebi_ontology owl:Class CHEBI:139218 biolink:NamedThing secondary nitroalkane A nitroalkane in which the nitro group, -NO2, is attached to a saturated carbon atom which has two other carbon atoms attached to it. Major microspecies at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl a secondary nitroalkane 0 CHNO2R2 59.024 59.00073 C([N+]([O-])=O)(*)* PMID:9437534|PMID:22543734|PMID:7762004|PMID:15609931|PMID:1719412 chebi_ontology owl:Class CHEBI:165160 biolink:NamedThing Tyr-Lys-Ile tmp52fbn6jp_chebi_relaxed.owl (2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid 0 C21H34N4O5 InChI=1S/C21H34N4O5/c1-3-13(2)18(21(29)30)25-20(28)17(6-4-5-11-22)24-19(27)16(23)12-14-7-9-15(26)10-8-14/h7-10,13,16-18,26H,3-6,11-12,22-23H2,1-2H3,(H,24,27)(H,25,28)(H,29,30)/t13-,16-,17-,18-/m0/s1 GYKDRHDMGQUZPU-MGHWNKPDSA-N 422.526 422.25292 O=C(N[C@@H]([C@H](CC)C)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CCCCN chebi_ontology owl:Class CHEBI:99796 biolink:NamedThing N-[(2S,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-methylbenzenesulfonamide tmp52fbn6jp_chebi_relaxed.owl 0 C24H30N2O5S InChI=1S/C24H30N2O5S/c1-17-6-9-21(10-7-17)32(29,30)25-22-11-8-20(31-23(22)16-27)14-24(28)26-13-12-18-4-2-3-5-19(18)15-26/h2-7,9-10,20,22-23,25,27H,8,11-16H2,1H3/t20-,22-,23+/m0/s1 YSHLOQAWMNLOEI-ACIOBRDBSA-N 458.572 458.18754 CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CC(=O)N3CCC4=CC=CC=C4C3 LINCS:LSM-11175 chebi_ontology owl:Class CHEBI:7453 biolink:NamedThing Nagilactone C tmp52fbn6jp_chebi_relaxed.owl Nagilactone C 0 C19H22O7 InChI=1S/C19H22O7/c1-6(2)11-9-7(5-8(20)24-11)18(3)14-12(10(9)21)26-17(23)19(14,4)15(22)13-16(18)25-13/h5-6,10,12-16,21-22H,1-4H3/t10-,12-,13+,14-,15+,16+,18-,19-/m1/s1 DGNOPGIIPQKNHD-PAFIYYKWSA-N 362.375 362.13655 CC(C)c1oc(=O)cc2c1[C@@H](O)[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O CAS:24338-53-2|KEGG:C09138|KNApSAcK:C00000270 chebi_ontology owl:Class CHEBI:158875 biolink:NamedThing Ile-Tyr-Phe tmp52fbn6jp_chebi_relaxed.owl (2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid 0 C24H31N3O5 InChI=1S/C24H31N3O5/c1-3-15(2)21(25)23(30)26-19(13-17-9-11-18(28)12-10-17)22(29)27-20(24(31)32)14-16-7-5-4-6-8-16/h4-12,15,19-21,28H,3,13-14,25H2,1-2H3,(H,26,30)(H,27,29)(H,31,32)/t15-,19-,20-,21-/m0/s1 DZMWFIRHFFVBHS-ZEWNOJEFSA-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)[C@H](CC)C chebi_ontology owl:Class CHEBI:70562 biolink:NamedThing (-)-(4S,5S,10R,20R)-12,18-dihydroxyabieta-8,11,13-trien-20-aldehyde18,20-methyl acetal An abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. tmp52fbn6jp_chebi_relaxed.owl (20R)-20-methoxy-19,20-epoxyabieta-8,11,13-trien-12-ol 0 C21H30O3 InChI=1S/C21H30O3/c1-13(2)15-10-14-6-7-18-20(3)8-5-9-21(18,16(14)11-17(15)22)19(23-4)24-12-20/h10-11,13,18-19,22H,5-9,12H2,1-4H3/t18-,19+,20+,21-/m0/s1 UBQQOJDZHPQINO-BQJUDKOJSA-N 330.46110 330.21949 CO[C@@H]1OC[C@@]2(C)CCC[C@]11[C@H]2CCc2cc(C(C)C)c(O)cc12 PMID:20961093|Reaxys:21097465 chebi_ontology owl:Class CHEBI:52557 biolink:NamedThing tetracyclic diterpenoid A diterpenoid with a tetracyclic skeleton. tmp52fbn6jp_chebi_relaxed.owl tetracyclic diterpenoids chebi_ontology owl:Class CHEBI:15789 biolink:NamedThing 2'-O-methyllicodione A beta-diketone that is licodione in which the hydroxy group at position 2 of the 2,4-dihyroxyphenyl moiety has been converted into the its methyl ether. tmp52fbn6jp_chebi_relaxed.owl 2'-O-Methyllicodione|1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione 0 C16H14O5 InChI=1S/C16H14O5/c1-21-16-8-12(18)6-7-13(16)15(20)9-14(19)10-2-4-11(17)5-3-10/h2-8,17-18H,9H2,1H3 DMOSJPZKOKLUKK-UHFFFAOYSA-N 286.27940 286.08412 COc1cc(O)ccc1C(=O)CC(=O)c1ccc(O)cc1 Reaxys:3619661|Beilstein:3619661|KEGG:C02922|MetaCyc:CPD-4302|KNApSAcK:C00006995|LIPID_MAPS_instance:LMPK12120397 CHEBI:19230|CHEBI:846|CHEBI:11393 chebi_ontology owl:Class CHEBI:137590 biolink:NamedThing lysophosphatidylcholine 12:0 tmp52fbn6jp_chebi_relaxed.owl LPC(12:0)|LysoPC(12:0)|LPC 12:0|LyspPC 12:0|dodecanoyl-sn-glycero-3-phosphocholine|lysophosphatidylcholine(12:0)|PC 12:0_0:0 0 C20H42NO7P 255.206 439.26989 [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-] 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. tmp52fbn6jp_chebi_relaxed.owl monoacylglycero-3-phosphocholine|lysophosphatidylcholines 0 C9H19NO7PR 255.206 255.08717 [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-] chebi_ontology owl:Class CHEBI:131986 biolink:NamedThing 1-docosahexaenoyl-sn-glycero-3-phosphocholine A lysophosphatidylcholine 22:6 in which the docosahexaenoyl group is located at position 1. tmp52fbn6jp_chebi_relaxed.owl GPC(22:6)|1-docosahexaenoyl-GPC|GPC(22:6/0:0)|PC(22:6/0:0)|lysophosphatidylcholine(22:6/0:0)|LPC(22:6/0:0) 0 C30H50NO7P 567.695 567.33249 [C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])O 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. tmp52fbn6jp_chebi_relaxed.owl LPC 22:6|lysophosphatidylcholine(22:6)|docosahexaenoyl-sn-glycero-3-phosphocholine|LPC(22:6)|PC 22:6_0.0|LysoPC(22:6) 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:168943 biolink:NamedThing Cysteinyl-Asparagine tmp52fbn6jp_chebi_relaxed.owl 4-amino-2-[(2-amino-3-sulanylpropanoyl)amino]-4-oxobutanoic acid 0 C7H13N3O4S InChI=1S/C7H13N3O4S/c8-3(2-15)6(12)10-4(7(13)14)1-5(9)11/h3-4,15H,1-2,8H2,(H2,9,11)(H,10,12)(H,13,14) AYKQJQVWUYEZNU-UHFFFAOYSA-N 235.260 235.06268 SCC(N)C(=O)NC(CC(=O)N)C(O)=O Chemspider:16568279|HMDB:HMDB0028770 chebi_ontology owl:Class CHEBI:178441 biolink:NamedThing PC(22:1(11Z)/12:0) tmp52fbn6jp_chebi_relaxed.owl [(2R)-3-[(Z)-docos-11-enoyl]oxy-2-dodecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate 0 C42H82NO8P InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-26-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 GPZLIYFJTIFANL-VYOBOKEXSA-N 760.091 759.57781 P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)([O-])=O LIPID_MAPS_instance:LMGP01012004 chebi_ontology owl:Class CHEBI:80825 biolink:NamedThing Furanodienone tmp52fbn6jp_chebi_relaxed.owl 0 C15H18O2 InChI=1S/C15H18O2/c1-10-5-4-6-11(2)8-14-15(13(16)7-10)12(3)9-17-14/h6-7,9H,4-5,8H2,1-3H3/b10-7+,11-6- XVOHELPNOXGRBQ-SJUGDSPGSA-N 230.30220 230.13068 Cc1coc2CC(C)=CCC\C(C)=C\C(=O)c12 KEGG:C16960|CAS:24268-41-5 chebi_ontology owl:Class CHEBI:68588 biolink:NamedThing germacrane sesquiterpenoid Any sesquiterpenoid having a germacrane skeleton. tmp52fbn6jp_chebi_relaxed.owl germacrane sesquiterpenoids chebi_ontology owl:Class CHEBI:114569 biolink:NamedThing 4-methyl-2-(2-naphthalenyl)-1-phthalazinone tmp52fbn6jp_chebi_relaxed.owl 0 C19H14N2O InChI=1S/C19H14N2O/c1-13-17-8-4-5-9-18(17)19(22)21(20-13)16-11-10-14-6-2-3-7-15(14)12-16/h2-12H,1H3 OULBKRDDQDGHCP-UHFFFAOYSA-N 286.328 286.11061 CC1=NN(C(=O)C2=CC=CC=C12)C3=CC4=CC=CC=C4C=C3 LINCS:LSM-26030 chebi_ontology owl:Class CHEBI:38768 biolink:NamedThing phthalazines tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:55346 biolink:NamedThing anidulafungin A semisynthetic echinocandin anti-fungal drug. It is active against Aspergillus and Candida species and is used for the treatment of invasive candidiasis. tmp52fbn6jp_chebi_relaxed.owl anidulafungin|N-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-4''-(pentyloxy)-1,1':4',1''-terphenyl-4-carboxamide|anidulafungine|anidulafungina|anidulafunginum|Eraxis 0 C58H73N7O17 InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1 JHVAMHSQVVQIOT-MFAJLEFUSA-N 1140.23690 1139.50629 CCCCCOc1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O PMID:16770294|PMID:25473029|PMID:24165173|PMID:17316149|PMID:19877741|PMID:24955796|DrugBank:DB00362|PMID:19877740|PMID:19877742|PMID:15482216|KEGG:D03211|PMID:19877739|Reaxys:7408417|PMID:19113794|PMID:19072176|Beilstein:7408417|CAS:166663-25-8|Wikipedia:Anidulafungin chebi_ontology owl:Class CHEBI:24533 biolink:NamedThing heterodetic cyclic peptide A heterodetic cyclic peptide is a peptide consisting only of amino-acid residues, but in which the linkages forming the ring are not solely peptide bonds; one or more is an isopeptide, disulfide, ester, or other bond. tmp52fbn6jp_chebi_relaxed.owl peptide cyclique heterodetique|heterodetic cyclic peptide|heterodetic cyclic peptides|peptido ciclico heterodetico chebi_ontology owl:Class CHEBI:89817 biolink:NamedThing DG(22:2(13Z,16Z)/16:1(9Z)/0:0) tmp52fbn6jp_chebi_relaxed.owl DG(22:2/16:1)|DG(22:2w6/16:1w7)|DAG(22:2n6/16:1n7)|Diacylglycerol(22:2w6/16:1w7)|Diacylglycerol(38:3)|Diacylglycerol(22:2n6/16:1n7)|DAG(22:2/16:1)|DG(22:2n6/16:1n7)|Diacylglycerol|1-Docosadienoyl-2-palmitoleoyl-sn-glycerol|Diglyceride|DG(38:3)|DAG(38:3)|(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropyl (13Z,16Z)-docosa-13,16-dienoate|Diacylglycerol(22:2/16:1)|DAG(22:2w6/16:1w7) 0 C41H74O5 InChI=1S/C41H74O5/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/h11,13-14,16-18,39,42H,3-10,12,15,19-38H2,1-2H3/b13-11-,16-14-,18-17-/t39-/m0/s1 ZWNSQXDCOSRUMS-VWMWQVQRSA-N 647.025 646.55363 C([C@@](COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])O HMDB:HMDB0007650|PMID:20671299 chebi_ontology owl:Class CHEBI:97832 biolink:NamedThing LSM-9211 tmp52fbn6jp_chebi_relaxed.owl 0 C23H31N3O5 InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-7-5-6-16(12-24)21(18)30-11-10-17-8-9-19(29-4)20(31-17)14-26(3)22(15)27/h5-7,15,17,19-20H,8-11,13-14H2,1-4H3/t15-,17-,19-,20-/m0/s1 WNHZFTQVONQUSH-UHMOLFJZSA-N 429.510 429.22637 C[C@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C LINCS:LSM-9211 chebi_ontology owl:Class CHEBI:152819 biolink:NamedThing N-[(2R,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R,6S)-5-Acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(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]-3,5-dihydroxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide tmp52fbn6jp_chebi_relaxed.owl 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)-[beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->6)]-2-acetamido-2-deoxy-alpha-D-galacto-hexopyranose|WURCS=2.0/3,8,7/[a2112h-1a_1-5_2*NCC/3=O][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O]/1-2-3-2-3-2-3-2/a3-b1_a6-g1_b3-c1_b6-e1_c3-d1_e4-f1_g4-h1|Gal(b1-3)GlcNAc(b1-3)[Gal(b1-4)GlcNAc(b1-6)]Gal(b1-3)[Gal(b1-4)GlcNAc(b1-6)]a-GalNAc 0 C56H94N4O41 InChI=1S/C56H94N4O41/c1-13(67)57-25-35(77)44(97-53-40(82)37(79)29(71)17(5-61)91-53)21(9-65)94-50(25)87-11-23-33(75)46(27(49(86)89-23)59-15(3)69)99-56-43(85)48(101-52-28(60-16(4)70)47(32(74)20(8-64)90-52)100-55-42(84)39(81)31(73)19(7-63)93-55)34(76)24(96-56)12-88-51-26(58-14(2)68)36(78)45(22(10-66)95-51)98-54-41(83)38(80)30(72)18(6-62)92-54/h17-56,61-66,71-86H,5-12H2,1-4H3,(H,57,67)(H,58,68)(H,59,69)(H,60,70)/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 HDAWBKUEGMUUBV-KEBRMWDNSA-N 1479.355 1478.53935 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]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]2NC(=O)C)CO)O[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]6O[C@@H]([C@H](O)[C@H](O)[C@H]6O)CO)[C@H](O)[C@H]5NC(=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 GlyTouCan:G64206XB|GlyGen:G64206XB chebi_ontology owl:Class CHEBI:40153 biolink:NamedThing 4-(4-methylpiperazin-1-yl)-N-[5-(2-thienylacetyl)-1,5-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:66541 biolink:NamedThing laccaridione B An organic heterotricyclic compound that is 1H-benzo[g]isochromene-8,9-dione substituted by an ethoxy group at position 1, hydroxy group at position 10, a methoxy group at position 7 and a 4-methylhex-2-en-2-yl group at position 3. Isolated from the stem of the fruiting bodies of the basidiomycete strain Laccaria amethystea, it exhibits inhibitory activity against proteases. tmp52fbn6jp_chebi_relaxed.owl 1-ethoxy-10-hydroxy-7-methoxy-3-[(2E)-4-methylhex-2-en-2-yl]-1H-benzo[g]isochromene-8,9-dione 0 C23H26O6 InChI=1S/C23H26O6/c1-6-12(3)8-13(4)16-10-15-9-14-11-17(27-5)20(24)22(26)18(14)21(25)19(15)23(29-16)28-7-2/h8-12,23,25H,6-7H2,1-5H3/b13-8+ UMMLLCGZZRNVRG-MDWZMJQESA-N 398.44890 398.17294 CCOC1OC(=Cc2cc3C=C(OC)C(=O)C(=O)c3c(O)c12)\C(C)=C\C(C)CC PMID:11213295|Patent:DE10037982|PMID:18422912|Patent:DE10349511|Reaxys:8726721 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. tmp52fbn6jp_chebi_relaxed.owl cyclic acetals chebi_ontology owl:Class CHEBI:69996 biolink:NamedThing combretanone B A pentacyclic triterpenoid that is 9beta,19-cyclolanostane substituted by an oxo group at position 3 and hydroxy groups at positions 7, 23R*, 24S*, 25 and 28. It has been isolated from the leaves of Combretum quadrangulare. tmp52fbn6jp_chebi_relaxed.owl (23R*,24S*)-7beta,23,24,25,28-pentahydroxy-9beta,19-cyclolanostan-3-one 0 C30H50O6 InChI=1S/C30H50O6/c1-17(13-20(33)24(35)25(2,3)36)18-7-9-28(6)23-19(32)14-21-26(4,16-31)22(34)8-10-29(21)15-30(23,29)12-11-27(18,28)5/h17-21,23-24,31-33,35-36H,7-16H2,1-6H3/t17-,18-,19+,20-,21+,23+,24+,26+,27-,28+,29-,30+/m1/s1 KIGVCZYFPXRACV-WRPPEDOYSA-N 506.71440 506.36074 C[C@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)[C@@]4(C)CO Reaxys:21312864|PMID:21265555 chebi_ontology owl:Class CHEBI:37205 biolink:NamedThing pentol A polyol with five hydroxy groups. tmp52fbn6jp_chebi_relaxed.owl pentol|pentols chebi_ontology owl:Class CHEBI:155590 biolink:NamedThing (2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(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-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-5-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-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 tmp52fbn6jp_chebi_relaxed.owl 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]/1-2-3-4-2-5-6-4-2-5-6/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e3-f1_f3-g2_h2-i1_i3-j1_j3-k2 0 C84H140N6O62 InChI=1S/C84H140N6O62/c1-21(102)85-27(9-91)46(113)62(32(112)12-94)142-73-43(88-24(4)105)56(123)63(39(19-101)140-73)143-76-59(126)68(146-80-72(58(125)50(117)34(14-96)139-80)148-75-45(90-26(6)107)65(52(119)36(16-98)135-75)145-78-61(128)70(54(121)38(18-100)137-78)152-84(82(131)132)8-29(109)42(87-23(3)104)67(150-84)48(115)31(111)11-93)55(122)40(141-76)20-133-79-71(57(124)49(116)33(13-95)138-79)147-74-44(89-25(5)106)64(51(118)35(15-97)134-74)144-77-60(127)69(53(120)37(17-99)136-77)151-83(81(129)130)7-28(108)41(86-22(2)103)66(149-83)47(114)30(110)10-92/h27-80,91-101,108-128H,7-20H2,1-6H3,(H,85,102)(H,86,103)(H,87,104)(H,88,105)(H,89,106)(H,90,107)(H,129,130)(H,131,132)/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+,83-,84-/m0/s1 GIMBBCUWJBORFC-TUGNVKQUSA-N 2226.024 2224.79865 O([C@@H]1[C@@H](O[C@H]2[C@H](O)[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]2O)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]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]5NC(=O)C)CO)CO)O[C@@H]([C@@H](O)[C@@H]1O)CO)[C@@H]8O[C@@H]([C@@H](O)[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]8NC(=O)C)CO GlyTouCan:G93553MJ|GlyGen:G93553MJ chebi_ontology owl:Class CHEBI:34413 biolink:NamedThing 4-hydroxy-2,2',3',4',6'-pentachlorobiphenyl A member of the class of hydroxybiphenyls that is phenol substituted in the 3-position by chlorine and in the 4-position by a 2,3,4,6-tetrachlorophenyl group. tmp52fbn6jp_chebi_relaxed.owl 3-chloro-4-(2,3,4,6-tetrachlorophenyl)phenol|2,2',3',4',6'-pentachlorobiphenyl-4-ol|2,2',3',4',6'-Pentachloro-4-biphenylol|2,2',3',4',6'-pentachloro[1,1'-biphenyl]-4-ol|4-Hydroxy-2,2',3',4',6'-pentachlorobiphenyl 0 C12H5Cl5O InChI=1S/C12H5Cl5O/c13-7-3-5(18)1-2-6(7)10-8(14)4-9(15)11(16)12(10)17/h1-4,18H BFEKLMSBXGRXSD-UHFFFAOYSA-N 342.43300 339.87830 Oc1ccc(c(Cl)c1)-c1c(Cl)cc(Cl)c(Cl)c1Cl CAS:150304-10-2|KEGG:C14374 chebi_ontology owl:Class CHEBI:26888 biolink:NamedThing tetrachlorobenzene Any member of the class of chlorobenzenes carrying four chloro groups at unspecified positions. tmp52fbn6jp_chebi_relaxed.owl tetrachlorobenzene|Tetrachlorbenzol 0 C6H2Cl4 215.892 213.89106 CAS:12408-10-5 chebi_ontology owl:Class CHEBI:98097 biolink:NamedThing 1-(2,5-difluorophenyl)-3-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea tmp52fbn6jp_chebi_relaxed.owl 0 C25H32F2N4O4 InChI=1S/C25H32F2N4O4/c1-15-12-30(3)16(2)14-35-22-11-18(7-8-19(22)24(32)31(4)13-23(15)34-5)28-25(33)29-21-10-17(26)6-9-20(21)27/h6-11,15-16,23H,12-14H2,1-5H3,(H2,28,29,33)/t15-,16-,23+/m1/s1 AKULYVRZEMKLJR-LNPFQXMTSA-N 490.544 490.23916 C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@@H]1OC)C)C)C LINCS:LSM-9476 chebi_ontology owl:Class CHEBI:97152 biolink:NamedThing (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-[3-[dimethylamino(oxo)methyl]phenyl]phenyl]-N-ethyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C31H38N4O4S InChI=1S/C31H38N4O4S/c1-7-32-29(37)25-18-24-19-35(40(39)31(2,3)4)26(14-15-36)27(24)28(33-25)22-12-8-10-20(16-22)21-11-9-13-23(17-21)30(38)34(5)6/h8-13,16-18,26,36H,7,14-15,19H2,1-6H3,(H,32,37)/t26-,40-/m1/s1 TYBSUWGSJMEJTO-ZCQGCHJCSA-N 562.725 562.26138 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)C(=O)N(C)C LINCS:LSM-8531 chebi_ontology owl:Class CHEBI:99720 biolink:NamedThing N-[(2R,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-isoxazolecarboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C29H32N4O6 InChI=1S/C29H32N4O6/c1-17(2)18-4-6-19(7-5-18)31-27(34)15-21-9-10-23-26(38-21)16-37-24-11-8-20(14-22(24)29(36)33(23)3)32-28(35)25-12-13-30-39-25/h4-8,11-14,17,21,23,26H,9-10,15-16H2,1-3H3,(H,31,34)(H,32,35)/t21-,23+,26-/m1/s1 QUODLJKPGOERNA-VIICAESSSA-N 532.589 532.23218 CC(C)C1=CC=C(C=C1)NC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC4=C(C=C(C=C4)NC(=O)C5=CC=NO5)C(=O)N3C LINCS:LSM-11099 chebi_ontology owl:Class CHEBI:152284 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,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-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-[[(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]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide tmp52fbn6jp_chebi_relaxed.owl WURCS=2.0/5,11,10/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5]/1-1-2-3-1-4-3-1-5-1-5/a4-b1_b4-c1_c3-d1_c6-g1_d2-e1_e4-f1_g2-h1_g6-j1_h4-i1_j4-k1|GalNAc(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|2-acetamido-2-deoxy-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 0 C78H130N6O56 InChI=1S/C78H130N6O56/c1-18(94)79-35-48(107)60(28(11-89)122-68(35)119)133-71-38(82-21(4)97)51(110)64(32(15-93)128-71)137-76-59(118)65(138-78-67(55(114)44(103)27(10-88)126-78)140-73-39(83-22(5)98)50(109)61(30(13-91)129-73)134-70-36(80-19(2)95)47(106)41(100)24(7-85)123-70)46(105)34(131-76)17-121-77-66(139-72-40(84-23(6)99)52(111)63(31(14-92)130-72)136-75-58(117)54(113)43(102)26(9-87)125-75)56(115)45(104)33(132-77)16-120-69-37(81-20(3)96)49(108)62(29(12-90)127-69)135-74-57(116)53(112)42(101)25(8-86)124-74/h24-78,85-93,100-119H,7-17H2,1-6H3,(H,79,94)(H,80,95)(H,81,96)(H,82,97)(H,83,98)(H,84,99)/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+,74+,75+,76+,77+,78-/m1/s1 RRXJZZQIUMXABE-FIWDPVATSA-N 2047.884 2046.75092 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]%11NC(=O)C)CO)[C@H](O)[C@H]%10NC(=O)C)CO)CO GlyTouCan:G58403SV|GlyGen:G58403SV chebi_ontology owl:Class CHEBI:74338 biolink:NamedThing D-valine zwitterion A D-alpha-amino acid zwitterion that is D-valine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl D-valine|(2R)-2-ammonio-3-methylbutanoate 0 C5H11NO2 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1 KZSNJWFQEVHDMF-SCSAIBSYSA-N 117.14630 117.07898 CC(C)[C@@H]([NH3+])C([O-])=O MetaCyc:CPD-3642 chebi_ontology owl:Class CHEBI:59871 biolink:NamedThing D-alpha-amino acid zwitterion Zwitterionic form of a D-alpha-amino acid having an anionic carboxy group and a protonated amino group. tmp52fbn6jp_chebi_relaxed.owl D-alpha-amino acid zwitterions|a D-alpha-amino acid 0 C2H4NO2R 74.059 74.02420 [NH3+][C@H]([*])C([O-])=O chebi_ontology owl:Class CHEBI:133954 biolink:NamedThing carlosic acid methyl ester The methyl ester of carlosic acid. tmp52fbn6jp_chebi_relaxed.owl (S)-carlosic acid methyl ester|methyl [(2S)-4-butanoyl-3-hydroxy-5-oxo-2,5-dihydrofuran-2-yl]acetate|methyl [(2S)-4-butyryl-3-hydroxy-5-oxo-2,5-dihydrofuran-2-yl]acetate 0 C11H14O6 InChI=1S/C11H14O6/c1-3-4-6(12)9-10(14)7(17-11(9)15)5-8(13)16-2/h7,14H,3-5H2,1-2H3/t7-/m0/s1 MQWPWZMHPWXSGL-ZETCQYMHSA-N 242.226 242.07904 [C@@H]1(C(=C(C(O1)=O)C(CCC)=O)O)CC(OC)=O PMID:25044953|Reaxys:3616485 chebi_ontology owl:Class CHEBI:50523 biolink:NamedThing butenolide A gamma-lactone that consists of a 2-furanone skeleton and its substituted derivatives. tmp52fbn6jp_chebi_relaxed.owl furan-2-one|butenolides|2-furanone 0 C4H4O2 84.074 84.02113 Wikipedia:Butenolide CHEBI:22960|CHEBI:38121 chebi_ontology owl:Class CHEBI:126927 biolink:NamedThing 2-(dimethylamino)-N-ethyl-N-[[(2R,3S,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]acetamide tmp52fbn6jp_chebi_relaxed.owl 0 C23H30FN3O2 InChI=1S/C23H30FN3O2/c1-4-27(22(29)14-26(2)3)13-20-23(21(15-28)25-20)17-10-8-16(9-11-17)18-6-5-7-19(24)12-18/h5-12,20-21,23,25,28H,4,13-15H2,1-3H3/t20-,21-,23-/m0/s1 JFPSSIPVMNONBM-FUDKSRODSA-N 399.502 399.23221 CCN(C[C@H]1[C@@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CC(=CC=C3)F)C(=O)CN(C)C LINCS:LSM-38490 chebi_ontology owl:Class CHEBI:30291 biolink:NamedThing stibaniumyl group tmp52fbn6jp_chebi_relaxed.owl -SbH3(+)|stibaniumyl +1 H3Sb 124.78382 123.92729 *[Sb+]([H])([H])[H] chebi_ontology owl:Class CHEBI:64770 biolink:NamedThing inorganic cationic group A cationic group that contains no carbon. tmp52fbn6jp_chebi_relaxed.owl inorganic cationic groups chebi_ontology owl:Class CHEBI:167763 biolink:NamedThing Pha-543613 tmp52fbn6jp_chebi_relaxed.owl N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]uro[2,3-c]pyridine-5-carboxamide 0 C15H17N3O2 InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1 IPKZCLGGYKRDES-ZDUSSCGKSA-N 271.320 271.13208 O=C(N[C@@H]1C2CCN(C1)CC2)C3=NC=C4OC=CC4=C3 Chemspider:8105752|CAS:478149-53-0 chebi_ontology owl:Class CHEBI:25716 biolink:NamedThing organothiophosphorus compound An organothiophosphorus compound is an organophosphorus compound which contains a phosphorus-sulfur bond. tmp52fbn6jp_chebi_relaxed.owl organothiophosphorus compounds chebi_ontology owl:Class CHEBI:137330 biolink:NamedThing trihydroxyicosatrienoate An icosanoid anion obtained by the deprotonation of the carboxy group of any trihydroxyicosatrienoic acid. tmp52fbn6jp_chebi_relaxed.owl trihydroxyicosatrienoates|THETA(1-)|trihydroxyeicosatrienoate|THETA anion|trihydroxyeicosatrienoates chebi_ontology owl:Class CHEBI:62937 biolink:NamedThing icosanoid anion The carboxylic acid anion that is the conjugate base of an icosanoid, formed when the carboxy group is deprotonated. tmp52fbn6jp_chebi_relaxed.owl eicosanoid anions|icosanoid anion|eicosanoid anion|icosanoid anions chebi_ontology owl:Class CHEBI:175160 biolink:NamedThing Moracin O tmp52fbn6jp_chebi_relaxed.owl 5-[6-(2-hydroxypropan-2-yl)-5,6-dihydrouro[3,2-][1]benzouran-2-yl]benzene-1,3-diol 0 C19H18O5 InChI=1S/C19H18O5/c1-19(2,22)18-7-11-3-10-6-15(23-16(10)9-17(11)24-18)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3 HMTMYIWMPJSCAZ-UHFFFAOYSA-N 326.348 326.11542 O1C(C(O)(C)C)CC2=C1C=C3OC(=CC3=C2)C4=CC(O)=CC(O)=C4 HMDB:HMDB0040313|Chemspider:21432028 chebi_ontology owl:Class CHEBI:182646 biolink:NamedThing 7,15-Dihydroxyabieta-8,11,13-triene-18-oic acid tmp52fbn6jp_chebi_relaxed.owl (1R,4aS,10aR)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid 0 C20H28O4 InChI=1S/C20H28O4/c1-18(2,24)12-6-7-14-13(10-12)15(21)11-16-19(14,3)8-5-9-20(16,4)17(22)23/h6-7,10,15-16,21,24H,5,8-9,11H2,1-4H3,(H,22,23)/t15?,16-,19-,20-/m1/s1 ALGYTGOYQATWBA-FXICDCLBSA-N 332.440 332.19876 OC1C[C@@]2([C@](CCC[C@@]2(C)C(O)=O)(C3=C1C=C(C=C3)C(O)(C)C)C)[H] Chemspider:29814011 chebi_ontology owl:Class CHEBI:53665 biolink:NamedThing oxazinoquinoline Any organic heterotricyclic compound based on a skeleton comprised of an oxazine ring fused onto a quinoline system. tmp52fbn6jp_chebi_relaxed.owl oxazinoquinolines chebi_ontology owl:Class CHEBI:71127 biolink:NamedThing N-(2-hydroxytetracosanoyl)-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 24 carbons and 0 double bonds and is 2-hydroxylated. tmp52fbn6jp_chebi_relaxed.owl 1-O-beta-D-glucosyl-N-(2-hydroxytetracosanoyl)-15-methylhexadecasphing-4-enine 0 C47H91NO9 InChI=1S/C47H91NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-35-41(51)46(55)48-39(37-56-47-45(54)44(53)43(52)42(36-49)57-47)40(50)34-31-28-25-23-20-21-24-27-30-33-38(2)3/h31,34,38-45,47,49-54H,4-30,32-33,35-37H2,1-3H3,(H,48,55)/b34-31+/t39-,40+,41?,42+,43+,44-,45+,47+/m0/s1 GOZDNAZKCNCLCV-WYXPLTMESA-N 814.22670 813.66938 CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C chebi_ontology owl:Class CHEBI:140653 biolink:NamedThing 18-hydroxyjacobine tmp52fbn6jp_chebi_relaxed.owl (15S,20S)-12,18-dihydroxy-15,20-dihydro-15,20-epoxysenecionan-11,16-dione 0 C18H25NO7 InChI=1S/C18H25NO7/c1-10-7-18(11(2)26-18)16(22)25-13-4-6-19-5-3-12(14(13)19)8-24-15(21)17(10,23)9-20/h3,10-11,13-14,20,23H,4-9H2,1-2H3/t10-,11+,13-,14-,17-,18+/m1/s1 GPJKPWCJOWTBJY-WKMWQDDRSA-N 367.394 367.16310 [C@@]12([C@H](C)O1)C(O[C@H]3[C@@]4(N(CC=C4COC([C@]([C@@H](C2)C)(CO)O)=O)CC3)[H])=O chebi_ontology owl:Class CHEBI:38521 biolink:NamedThing pyrrolizine alkaloid tmp52fbn6jp_chebi_relaxed.owl pyrrolizine alkaloids chebi_ontology owl:Class CHEBI:131069 biolink:NamedThing 1-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea tmp52fbn6jp_chebi_relaxed.owl 0 C34H43F3N4O7S2 InChI=1S/C34H43F3N4O7S2/c1-22-19-41(23(2)21-42)32(43)28-18-27(39-50(45,46)31-9-7-17-49-31)14-15-29(28)48-24(3)8-5-6-16-47-30(22)20-40(4)33(44)38-26-12-10-25(11-13-26)34(35,36)37/h7,9-15,17-18,22-24,30,39,42H,5-6,8,16,19-21H2,1-4H3,(H,38,44)/t22-,23+,24+,30-/m0/s1 MAFQTNOLKRXSIQ-YTNVWYNJSA-N 740.856 740.25253 C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F LINCS:LSM-42617 chebi_ontology owl:Class CHEBI:71466 biolink:NamedThing oleoyl ethanolamide An N-(long-chain-acyl)ethanolamine that is the ethanolamide of oleic acid. The monounsaturated analogue of the endocannabinoid anandamide. tmp52fbn6jp_chebi_relaxed.owl N-Oleoylethanolamine|oleoylethanolamide|N-(9Z-octadecenoyl) ethanolamine|N-(cis-9-octadecenoyl) ethanolamine|N-(9Z-octadecenoyl)-ethanolamine|Oleoyl monoethanolamide|N-oleoyl ethanolamine|(9Z)-N-(2-hydroxyethyl)octadec-9-enamide|oleoyl 1-ethanolamide|N-(2-Hydroxyethyl)-9-octadecenamide|N-(hydroxyethyl)oleamide|N-(2-Hydroxyethyl)oleamide|Oleamide MEA|OEA 0 C20H39NO2 InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9- BOWVQLFMWHZBEF-KTKRTIGZSA-N 325.52920 325.29808 CCCCCCCC\C=C/CCCCCCCC(=O)NCCO PMID:22701012|LIPID_MAPS_instance:LMFA08040015|PMID:21265075|HMDB:HMDB0002088|PMID:22763622|PMID:21557271|PMID:22112961|MetaCyc:CPD-20398|Wikipedia:Oleoylethanolamide|PMID:20590573|PMID:21935601|PMID:21375532|LINCS:LSM-2694|PMID:22046372|PMID:21801852|PMID:22825852|PMID:21749725|CAS:111-58-0|FooDB:FDB022839|PMID:22154756|PMID:21250847|PMID:22850591|Reaxys:2214880|PMID:23201387|PMID:19521349|PMID:20152858|PMID:22613942|PMID:21562563|DrugBank:DB16495|PMID:20534733 CHEBI:77362 chebi_ontology owl:Class CHEBI:134158 biolink:NamedThing N-acylethanolamine 18:1 An N-acylethanolamine in which the acyl group contains 18 carbons and 1 double bond. tmp52fbn6jp_chebi_relaxed.owl NAE 18:1 0 C20H37NO2 323.514 323.28243 N(C(*)=O)CCO chebi_ontology owl:Class CHEBI:22042 biolink:NamedThing S-diphytanylglycerol diether-L-cysteine tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:27532 biolink:NamedThing L-cysteine thioether Any L-cysteine derivative obtained by conversion of the thiol group into a sulfide. tmp52fbn6jp_chebi_relaxed.owl L-cysteine thioethers|cysteine thioether CHEBI:4051|CHEBI:23510 chebi_ontology owl:Class CHEBI:163301 biolink:NamedThing Glu-Trp-Gln tmp52fbn6jp_chebi_relaxed.owl (4S)-4-amino-5-[[(2S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid 0 C21H27N5O7 InChI=1S/C21H27N5O7/c22-13(5-8-18(28)29)19(30)26-16(9-11-10-24-14-4-2-1-3-12(11)14)20(31)25-15(21(32)33)6-7-17(23)27/h1-4,10,13,15-16,24H,5-9,22H2,(H2,23,27)(H,25,31)(H,26,30)(H,28,29)(H,32,33)/t13-,15-,16-/m0/s1 ZNOHKCPYDAYYDA-BPUTZDHNSA-N 461.475 461.19105 O=C(N[C@@H](CCC(=O)N)C(O)=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)CC=1C=2C(NC1)=CC=CC2 chebi_ontology owl:Class CHEBI:50297 biolink:NamedThing canonical nucleotide residue tmp52fbn6jp_chebi_relaxed.owl canonical nucleotide residues chebi_ontology owl:Class CHEBI:50319 biolink:NamedThing nucleotide residue tmp52fbn6jp_chebi_relaxed.owl nucleotide residues chebi_ontology owl:Class CHEBI:93681 biolink:NamedThing 1-[4-[4-[(3,4-dimethoxyphenyl)methylamino]phenyl]-1-piperazinyl]ethanone tmp52fbn6jp_chebi_relaxed.owl 0 C21H27N3O3 InChI=1S/C21H27N3O3/c1-16(25)23-10-12-24(13-11-23)19-7-5-18(6-8-19)22-15-17-4-9-20(26-2)21(14-17)27-3/h4-9,14,22H,10-13,15H2,1-3H3 MAUJBUWKKPHCKN-UHFFFAOYSA-N 369.458 369.20524 CC(=O)N1CCN(CC1)C2=CC=C(C=C2)NCC3=CC(=C(C=C3)OC)OC LINCS:LSM-4159 chebi_ontology owl:Class CHEBI:55322 biolink:NamedThing mu-opioid receptor agonist A compound that exhibits agonist activity at the mu-opioid receptor. tmp52fbn6jp_chebi_relaxed.owl mu-opioid receptor agonists|mu-opioid agonists|mu opioid agonist CHEBI:50136 chebi_ontology owl:Class CHEBI:60599 biolink:NamedThing mu-opioid agent Any agent that acts on a mu-opioid receptor. tmp52fbn6jp_chebi_relaxed.owl mu-opioid agents chebi_ontology owl:Class CHEBI:145477 biolink:NamedThing halauxifen A pyridinemonocarboxylic acid that is 4-amino-3-chloropyridine-2-carboxylic acid which is substituted by a 4-chloro-2-fluoro-3-methoxyphenyl group at position 6. It is a herbicide used for the control of broad-leaved weeds in cereals and oilseed rape. tmp52fbn6jp_chebi_relaxed.owl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinecarboxylic acid|halauxifen (free acid)|XDE 729 acid|4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylic acid|4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)picolinic acid|XR-729 acid 0 C13H9Cl2FN2O3 InChI=1S/C13H9Cl2FN2O3/c1-21-12-6(14)3-2-5(10(12)16)8-4-7(17)9(15)11(18-8)13(19)20/h2-4H,1H3,(H2,17,18)(H,19,20) KKLBEFSLWYDQFI-UHFFFAOYSA-N 331.120 329.99743 N1=C(C=C(C(=C1C(=O)O)Cl)N)C2=CC=C(C(=C2F)OC)Cl PPDB:2630|PMID:27492223|Reaxys:11450600|PMID:29265374|Pesticides:halauxifen|CAS:943832-60-8 chebi_ontology owl:Class CHEBI:38207 biolink:NamedThing aminopyridine Compounds containing a pyridine skeleton substituted by one or more amine groups. tmp52fbn6jp_chebi_relaxed.owl aminopyridines chebi_ontology owl:Class CHEBI:163967 biolink:NamedThing Thr-Ile-Ala tmp52fbn6jp_chebi_relaxed.owl (2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid 0 C13H25N3O5 InChI=1S/C13H25N3O5/c1-5-6(2)10(12(19)15-7(3)13(20)21)16-11(18)9(14)8(4)17/h6-10,17H,5,14H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t6-,7-,8+,9-,10-/m0/s1 XOWKUMFHEZLKLT-CIQUZCHMSA-N 303.359 303.17942 O=C(N[C@@H](C)C(O)=O)[C@@H](NC(=O)[C@@H](N)[C@H](O)C)[C@H](CC)C chebi_ontology owl:Class CHEBI:37099 biolink:NamedThing (R)-3-hydroxyoctanoic acid The (R)-enantiomer of 3-hydroxyoctanoic acid; an important building block in the biomedical and pharmaceutical fields. tmp52fbn6jp_chebi_relaxed.owl (3R)-3-hydroxyoctanoic acid|(R)-3-OH octanoic acid|(R)-beta-hydroxycaprylic acid|(3R)-3-hydroxy-octanoic acid|(R)-3-hydroxycaprylic acid|(R)-beta-OH-octanoic acid|(R)-beta-hydroxyoctanoic acid|(R)-3-OH-caprylic acid|(R)-beta-OH-caprylic acid 0 C8H16O3 InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m1/s1 NDPLAKGOSZHTPH-SSDOTTSWSA-N 160.21084 160.10994 CCCCC[C@@H](O)CC(O)=O LIPID_MAPS_instance:LMFA01050314|PMID:17206818|Beilstein:1722648|PMID:20400568 chebi_ontology owl:Class CHEBI:85678 biolink:NamedThing (3R)-3-hydroxy fatty acid A 3-hydroxy fatty acid in which the carbon at position 3 has R configuration. tmp52fbn6jp_chebi_relaxed.owl (3R)-3-hydroxy fatty acids|(3R)-beta-hydroxy fatty acids|(3R)-beta-hydroxy fatty acid 0 C3H5O3R 89.070 89.02387 O[C@H]([*])CC(O)=O chebi_ontology owl:Class CHEBI:73031 biolink:NamedThing O-methylmalonylcarnitine An O-acylcarnitine having methylmalonyl as the acyl substituent. tmp52fbn6jp_chebi_relaxed.owl methylmalonylcarnitine|3-[(2-carboxypropanoyl)oxy]-4-(trimethylammonio)butanoate|2-methylmalonyl carnitine|3-[(2-carboxypropanoyl)oxy]-4-(trimethylazaniumyl)butanoate|2-methylmalonyl-D-carnitine|2-methylmalonylcarnitine 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) XROYFEWIXXCPAW-UHFFFAOYSA-N 261.272 261.12124 C(C(CC([O-])=O)OC(C(C(=O)O)C)=O)[N+](C)(C)C PMID:23315938 CHEBI:133074 chebi_ontology owl:Class CHEBI:86514 biolink:NamedThing N-hexacosahexaenoylsphingosine An N-acylsphingosine in which the acyl group contains 26 carbons and 6 double bonds at unknown positions. tmp52fbn6jp_chebi_relaxed.owl Cer(d18:1/22:6) 0 C44H75NO3 666.0712 665.57470 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC([*])=O PMID:24114462 chebi_ontology owl:Class CHEBI:52639 biolink:NamedThing N-acylsphingosine The parent compounds of the ceramide family, composed of sphingosine having an unspecified fatty acyl group attached to the nitrogen. tmp52fbn6jp_chebi_relaxed.owl N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]alkanamide|ceramide d18:1(4c)|an N-acylsphing-4-enine|N-Acylsphingosine|ceramide|N-acylsphingosines 0 C19H36NO3R 326.495 326.26952 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC([*])=O LIPID_MAPS_class:LMSP0201|PMID:1378088|PMID:7542630|KEGG:C00195 CHEBI:12586|CHEBI:52573 chebi_ontology owl:Class CHEBI:93601 biolink:NamedThing [4-[2-(3-chlorophenyl)-5-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-pyridin-4-ylmethanone tmp52fbn6jp_chebi_relaxed.owl 0 C28H23ClN6O InChI=1S/C28H23ClN6O/c29-23-8-4-7-22(17-23)25-18-26-31-24(20-5-2-1-3-6-20)19-27(35(26)32-25)33-13-15-34(16-14-33)28(36)21-9-11-30-12-10-21/h1-12,17-19H,13-16H2 OFXFEJDHUJUAED-UHFFFAOYSA-N 494.976 494.16219 C1CN(CCN1C2=CC(=NC3=CC(=NN32)C4=CC(=CC=C4)Cl)C5=CC=CC=C5)C(=O)C6=CC=NC=C6 LINCS:LSM-4056 chebi_ontology owl:Class CHEBI:39447 biolink:NamedThing pyrimidines Any compound having a pyrimidine as part of its structure. tmp52fbn6jp_chebi_relaxed.owl CHEBI:13681|CHEBI:26448 chebi_ontology owl:Class CHEBI:128229 biolink:NamedThing [(3aR,4R,9bR)-8-(2-fluorophenyl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol tmp52fbn6jp_chebi_relaxed.owl 0 C24H22F2N2O3S InChI=1S/C24H22F2N2O3S/c25-19-6-2-1-5-16(19)15-9-10-21-18(13-15)24-17(22(14-29)27-21)11-12-28(24)32(30,31)23-8-4-3-7-20(23)26/h1-10,13,17,22,24,27,29H,11-12,14H2/t17-,22+,24-/m1/s1 GIZIALDZCCRAES-OUPRXKBMSA-N 456.507 456.13192 C1CN([C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)C4=CC=CC=C4F)CO)S(=O)(=O)C5=CC=CC=C5F LINCS:LSM-39784 chebi_ontology owl:Class CHEBI:69511 biolink:NamedThing rubiarbonol A 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside A triterpenoid saponin with rubiarbonol A as the aglycone. It has been isolated from the roots of Rubia yunnanensis. tmp52fbn6jp_chebi_relaxed.owl (1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,6-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside|3beta,7beta,19alpha,28-tetrahydroxyarbor-9(11)-en-3-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside 0 C42H70O14 InChI=1S/C42H70O14/c1-19(2)21-14-23(47)35-41(7)11-8-20-28(40(41,6)12-13-42(21,35)18-45)22(46)15-26-38(3,4)27(9-10-39(20,26)5)55-37-34(32(51)30(49)25(17-44)54-37)56-36-33(52)31(50)29(48)24(16-43)53-36/h8,19,21-37,43-52H,9-18H2,1-7H3/t21-,22-,23+,24+,25+,26-,27-,28-,29+,30+,31-,32-,33+,34+,35+,36-,37-,39+,40-,41+,42+/m0/s1 DXTJWFNCSOUXFE-FFZXTACGSA-N 798.99680 798.47656 CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[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 Reaxys:22020825|PMID:21973054 chebi_ontology owl:Class CHEBI:22798 biolink:NamedThing beta-D-glucoside Any D-glucoside in which the anomeric centre has beta-configuration. tmp52fbn6jp_chebi_relaxed.owl beta-D-glucosides|beta-D-glucoside|a 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 KEGG:C00963 CHEBI:10400 chebi_ontology owl:Class CHEBI:102610 biolink:NamedThing 2-[(3R,6aS,8S,10aS)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide tmp52fbn6jp_chebi_relaxed.owl 0 C26H33ClN2O4 InChI=1S/C26H33ClN2O4/c27-21-8-6-20(7-9-21)15-29-16-22(30)17-32-18-25-24(29)11-10-23(33-25)14-26(31)28-13-12-19-4-2-1-3-5-19/h1-9,22-25,30H,10-18H2,(H,28,31)/t22-,23+,24+,25-/m1/s1 CXJRMLHIKXWLHJ-WSOYEBOPSA-N 473.005 472.21289 C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=CC=C(C=C3)Cl)O)O[C@@H]1CC(=O)NCCC4=CC=CC=C4 LINCS:LSM-13957 chebi_ontology owl:Class CHEBI:85096 biolink:NamedThing Lys-Thr-Trp-Gly-Lys-Asn-Leu-Val-Val An oligopeptide composed of L-lysine, L-threonine, L-tryptophan, glycine, L-asparagine, L-leucine, L-valine and L-valine joined in sequence by peptide linkages; synthetic variant K9V of the yellow fever specific peptide epitope K9F. tmp52fbn6jp_chebi_relaxed.owl L-lysyl-L-threonyl-L-tryptophylglycyl-L-lysyl-L-asparaginyl-L-leucyl-L-valyl-L-valine|KTWGKNLVV|K9V 0 C49H81N13O12 InChI=1S/C49H81N13O12/c1-25(2)20-34(46(70)60-39(26(3)4)47(71)61-40(27(5)6)49(73)74)57-45(69)36(22-37(53)64)58-44(68)33(17-11-13-19-51)56-38(65)24-55-43(67)35(21-29-23-54-32-16-9-8-14-30(29)32)59-48(72)41(28(7)63)62-42(66)31(52)15-10-12-18-50/h8-9,14,16,23,25-28,31,33-36,39-41,54,63H,10-13,15,17-22,24,50-52H2,1-7H3,(H2,53,64)(H,55,67)(H,56,65)(H,57,69)(H,58,68)(H,59,72)(H,60,70)(H,61,71)(H,62,66)(H,73,74)/t28?,31-,33-,34-,35-,36-,39-,40-,41-/m0/s1 MMZJKNVOVNOENQ-FUXXCHOISA-N 1044.24730 1043.61277 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](C(C)C)C(O)=O PMID:25674793 chebi_ontology owl:Class CHEBI:84889 biolink:NamedThing 10-methylundecanoic acid A methyl-branched fatty acid that is undecanoic acid substituted by a methyl group at position 10. tmp52fbn6jp_chebi_relaxed.owl Isolauric acid|10-methylundecanoic acid|10-methylundecylic acid 0 C12H24O2 InChI=1S/C12H24O2/c1-11(2)9-7-5-3-4-6-8-10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14) QJRRBVNPIKYRQJ-UHFFFAOYSA-N 200.31780 200.17763 CC(C)CCCCCCCCC(O)=O Reaxys:1762161|CAS:2724-56-3|LIPID_MAPS_instance:LMFA01020004 chebi_ontology owl:Class CHEBI:59554 biolink:NamedThing medium-chain fatty acid Any fatty acid with a chain length of between C6 and C12. tmp52fbn6jp_chebi_relaxed.owl MCFA|medium-chain fatty acids|MCFAs 0 CHO2R 45.01740 44.99765 OC([*])=O chebi_ontology owl:Class CHEBI:64543 biolink:NamedThing fonsecin A naphtho-gamma-pyrone that is 2,3-dihydro-4H-benzo[g]chromen-4-one bearing a methyl substituent at position 2, a methoxy substituent at position 6 and three hydroxy substituents at positions 2, 5 and 8. tmp52fbn6jp_chebi_relaxed.owl 2,5,8-trihydroxy-6-methoxy-2-methyl-2,3-dihydro-4H-benzo[g]chromen-4-one|fonsecin 0 C15H14O6 InChI=1S/C15H14O6/c1-15(19)6-9(17)13-11(21-15)4-7-3-8(16)5-10(20-2)12(7)14(13)18/h3-5,16,18-19H,6H2,1-2H3 FKCYENFBFZUSDP-UHFFFAOYSA-N 290.26810 290.07904 COc1cc(O)cc2cc3OC(C)(O)CC(=O)c3c(O)c12 Reaxys:1257750|PMID:21277986|PMID:27245874|PMID:27753463|PMID:22377027|CAS:3748-39-8|PMID:18205129 chebi_ontology owl:Class CHEBI:64542 biolink:NamedThing naphtho-gamma-pyrone Any naphthopyran whose skeleton consists of a naphathalene ring system ortho-fused to a gamma-pyrone. tmp52fbn6jp_chebi_relaxed.owl naphtho-gamma-pyrones chebi_ontology owl:Class CHEBI:110616 biolink:NamedThing 1-[(4R,7S,8S)-5-[2-(dimethylamino)-1-oxoethyl]-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 tmp52fbn6jp_chebi_relaxed.owl 0 C28H39N5O5 InChI=1S/C28H39N5O5/c1-19-15-33(26(34)17-31(3)4)20(2)18-38-24-13-12-22(30-28(36)29-21-10-8-7-9-11-21)14-23(24)27(35)32(5)16-25(19)37-6/h7-14,19-20,25H,15-18H2,1-6H3,(H2,29,30,36)/t19-,20+,25+/m0/s1 XWLPDPDFVWQKHJ-WZOHSFFVSA-N 525.641 525.29512 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)CN(C)C LINCS:LSM-22061 chebi_ontology owl:Class CHEBI:18053 biolink:NamedThing 1-aminocyclopropanecarboxylic acid A non-proteinogenic alpha-amino acid consisting of cyclopropane having amino and carboxy substituents both at the 1-position. tmp52fbn6jp_chebi_relaxed.owl ACC|1-aminocyclopropane-1-carboxylic acid|1-AMINOCYCLOPROPANECARBOXYLIC ACID|1-Aminocyclopropane-1-carboxylic acid 0 C4H7NO2 InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) PAJPWUMXBYXFCZ-UHFFFAOYSA-N 101.10392 101.04768 NC1(CC1)C(O)=O DrugBank:DB02085|KEGG:C01234|Beilstein:2076413|MetaCyc:CPD-68|KNApSAcK:C00007566|Reaxys:2076413|CAS:22059-21-8|HMDB:HMDB0036458|Gmelin:362607|PMID:24120532|Pesticides:acc|Wikipedia:1-Aminocyclopropane-1-carboxylic_acid|PMID:24495994|PDBeChem:1AC CHEBI:39590|CHEBI:609|CHEBI:19028|CHEBI:19027 chebi_ontology owl:Class CHEBI:94619 biolink:NamedThing (1S,15S,17R,18R,19S,20R)-6,18-dimethoxy-17-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester tmp52fbn6jp_chebi_relaxed.owl 0 C33H40N2O9 InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22-,24+,27-,28+,31+/m1/s1 QEVHRUUCFGRFIF-UQJIOEFNSA-N 608.680 608.27338 CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@@H]3C[C@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC LINCS:LSM-5557 chebi_ontology owl:Class CHEBI:27358 biolink:NamedThing yohimban alkaloid tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:82857 biolink:NamedThing N-[cyano(2-thienyl)methyl]-4-ethyl-2-(ethylamino)-1,3-thiazole-5-carboxamide A member of the class of aromatic amides obtained by formal condensation of the carboxy group of 4-ethyl-2-(ethylamino)-1,3-thiazole-5-carboxylic acid with the amino group of amino(2-thienyl)acetonitrile. tmp52fbn6jp_chebi_relaxed.owl N-[cyano(2-thienyl)methyl]-4-ethyl-2-(ethylamino)-1,3-thiazole-5-carboxamide 0 C14H16N4OS2 InChI=1S/C14H16N4OS2/c1-3-9-12(21-14(18-9)16-4-2)13(19)17-10(8-15)11-6-5-7-20-11/h5-7,10H,3-4H2,1-2H3,(H,16,18)(H,17,19) NQRFDNJEBWAUBL-UHFFFAOYSA-N 320.43300 320.07655 CCNc1nc(CC)c(s1)C(=O)NC(C#N)c1cccs1 PPDB:270 chebi_ontology owl:Class CHEBI:69196 biolink:NamedThing brazilein A organic heterotetracyclic compound that is a red pigment obtained from the wood of Caesalpinia echinata (Brazil-wood) or Caesalpinia sappan (sappan-wood). tmp52fbn6jp_chebi_relaxed.owl (6aS)-3,6a,10-trihydroxy-6a,7-dihydrobenzo[b]indeno[1,2-d]pyran-9(6H)-one 0 C16H12O5 InChI=1S/C16H12O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,17,19-20H,6-7H2/t16-/m1/s1 MLWIYODOURBGPI-MRXNPFEDSA-N 284.264 284.06847 C=12C(=CC(O)=CC1)OC[C@]3(C2=C4C(C3)=CC(=O)C(=C4)O)O Reaxys:8071909|PMID:23948132|PMID:24050687|PMID:26254246|PMID:23707804|PMID:23657435|PMID:25893688|PMID:24703330|PMID:17504570|PMID:25275506|PMID:16428078|PMID:16319518|PMID:25233024|PMID:23554834 chebi_ontology owl:Class CHEBI:20476 biolink:NamedThing 4-sulfonatobenzoate(2-) A doubly-charged sulfonatobenzoate consisting of benzoate having a sufonato group at the 4-position. tmp52fbn6jp_chebi_relaxed.owl (-)O3S-C6H4-COO(-)|4-sulphonatobenzoate|4-sulfonatobenzoate|4-sulfobenzoate -2 C7H4O5S InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)/p-2 HWAQOZGATRIYQG-UHFFFAOYSA-L 200.16966 199.97904 [O-]C(=O)c1ccc(cc1)S([O-])(=O)=O UM-BBD_compID:c0304|KEGG:C02236 chebi_ontology owl:Class CHEBI:36086 biolink:NamedThing sulfonatobenzoate tmp52fbn6jp_chebi_relaxed.owl sulfonatobenzoates chebi_ontology owl:Class CHEBI:29874 biolink:NamedThing bromine dioxide tmp52fbn6jp_chebi_relaxed.owl dioxidobromine(.)|BrO2(.)|(OBrO)(.)|OBrO|bromine dioxide 0 BrO2 InChI=1S/BrO2/c2-1-3 SISAYUDTHCIGLM-UHFFFAOYSA-N 111.90280 110.90817 O=[Br]=O Gmelin:130383|CAS:21255-83-4 chebi_ontology owl:Class CHEBI:37764 biolink:NamedThing bromine oxide tmp52fbn6jp_chebi_relaxed.owl bromine oxides chebi_ontology owl:Class CHEBI:114986 biolink:NamedThing N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]thio]acetamide tmp52fbn6jp_chebi_relaxed.owl 0 C21H23N3O4S InChI=1S/C21H23N3O4S/c1-14-5-4-6-16(11-14)20-23-24-21(28-20)29-13-19(25)22-10-9-15-7-8-17(26-2)18(12-15)27-3/h4-8,11-12H,9-10,13H2,1-3H3,(H,22,25) JDSTZSYKWPWHOA-UHFFFAOYSA-N 413.492 413.14093 CC1=CC=CC(=C1)C2=NN=C(O2)SCC(=O)NCCC3=CC(=C(C=C3)OC)OC LINCS:LSM-26448 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. tmp52fbn6jp_chebi_relaxed.owl dimethoxybenzenes chebi_ontology owl:Class CHEBI:158475 biolink:NamedThing Ala-Pro-Trp tmp52fbn6jp_chebi_relaxed.owl (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid 0 C19H24N4O4 InChI=1S/C19H24N4O4/c1-11(20)18(25)23-8-4-7-16(23)17(24)22-15(19(26)27)9-12-10-21-14-6-3-2-5-13(12)14/h2-3,5-6,10-11,15-16,21H,4,7-9,20H2,1H3,(H,22,24)(H,26,27)/t11-,15-,16-/m0/s1 JNLDTVRGXMSYJC-UVBJJODRSA-N 372.425 372.17976 O=C(N[C@@H](CC=1C=2C(NC1)=CC=CC2)C(O)=O)[C@H]3N(CCC3)C(=O)[C@@H](N)C chebi_ontology owl:Class CHEBI:166638 biolink:NamedThing Tricetin 7,3'-diglucuronide tmp52fbn6jp_chebi_relaxed.owl (2R,3S,6S)-6-[2-[3-[(2S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 0 C27H26O19 InChI=1S/C27H26O19/c28-8-3-7(42-26-20(36)16(32)18(34)22(45-26)24(38)39)4-12-14(8)9(29)5-11(43-12)6-1-10(30)15(31)13(2-6)44-27-21(37)17(33)19(35)23(46-27)25(40)41/h1-5,16-23,26-28,30-37H,(H,38,39)(H,40,41)/t16?,17?,18-,19-,20?,21?,22+,23?,26+,27+/m0/s1 UGZWTXLNQDTBED-GIGWFZNDSA-N 654.486 654.10683 O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=CC(C=3OC4=CC(O[C@@H]5O[C@H]([C@@H](O)C(O)C5O)C(O)=O)=CC(O)=C4C(=O)C3)=CC(O)=C2O)C(O)=O Chemspider:24843858|LIPID_MAPS_instance:LMPK12110842 chebi_ontology owl:Class CHEBI:24302 biolink:NamedThing glucosiduronic acid Any substance produced by linking glucuronic acid to another substance via a glycosidic bond. tmp52fbn6jp_chebi_relaxed.owl glucuronide|glucosiduronic acids chebi_ontology owl:Class CHEBI:15554 biolink:NamedThing prostaglandin H2 tmp52fbn6jp_chebi_relaxed.owl (5Z,9alpha,11alpha,13E,15S)-9,11-epidioxy-15-hydroxyprosta-5,13-dien-1-oic acid|9,11-Epoxymethano-pgh2|Prostaglandin H2|(5Z,13E,15S)-9alpha,11alpha-Epidioxy-15-hydroxyprosta-5,13-dienoate|(5Z,13E)-(15S)-9alpha,11alpha-Epidioxy-15-hydroxyprosta-5,13-dienoate|PGH2|(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid|(5Z,13E,15S)-9alpha,11alpha-epidioxy-15-hydroxyprosta-5,13-dienoic acid 0 C20H32O5 InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 YIBNHAJFJUQSRA-YNNPMVKQSA-N 352.46508 352.22497 CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(O)=O Beilstein:1598632|KEGG:C00427|LIPID_MAPS_instance:LMFA03010010|CAS:42935-17-1 CHEBI:10914|CHEBI:26330|CHEBI:8520|CHEBI:14909 chebi_ontology owl:Class CHEBI:26344 biolink:NamedThing prostaglandins H tmp52fbn6jp_chebi_relaxed.owl PGH 0 C5H6O2R2 98.09990 98.03678 [*][C@H]1[C@@H]2C[C@@H](OO2)[C@@H]1[*] chebi_ontology owl:Class CHEBI:131501 biolink:NamedThing (3S,4R)-BW 245C A 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid that is the (3S,4R)-enantiomer of BW 245C. tmp52fbn6jp_chebi_relaxed.owl 7-{(4R)-3-[(3S)-3-cyclohexyl-3-hydroxypropyl]-2,5-dioxoimidazolidin-4-yl}heptanoic acid|(S-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid 0 C19H32N2O5 InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)/t15-,16+/m1/s1 ZIDQIOZJEJFMOH-CVEARBPZSA-N 368.469 368.23112 C(CN1C(NC([C@H]1CCCCCCC(O)=O)=O)=O)[C@@H](C2CCCCC2)O CAS:78420-16-3|Reaxys:5304906 chebi_ontology owl:Class CHEBI:131502 biolink:NamedThing 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid A imidazolidine-2,4-dione that is 7-(2,5-dioxoimidazolidin-4-yl)heptanoic acid in which the imidazoline ring as substituted at position 3 by a 3-(3-cyclohexyl-3-hydroxypropyl) group. tmp52fbn6jp_chebi_relaxed.owl 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid|3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid 0 C19H32N2O5 InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26) ZIDQIOZJEJFMOH-UHFFFAOYSA-N 368.469 368.23112 C(CN1C(NC(C1CCCCCCC(O)=O)=O)=O)C(C2CCCCC2)O CAS:75693-75-3|Reaxys:964618 chebi_ontology owl:Class CHEBI:117955 biolink:NamedThing N-[(2R,3R,6R)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzamide tmp52fbn6jp_chebi_relaxed.owl 0 C17H23FN2O4 InChI=1S/C17H23FN2O4/c1-20(2)16(22)9-13-7-8-14(15(10-21)24-13)19-17(23)11-3-5-12(18)6-4-11/h3-6,13-15,21H,7-10H2,1-2H3,(H,19,23)/t13-,14-,15+/m1/s1 OYAPENMSDPHQGH-KFWWJZLASA-N 338.375 338.16419 CN(C)C(=O)C[C@H]1CC[C@H]([C@@H](O1)CO)NC(=O)C2=CC=C(C=C2)F LINCS:LSM-29404 chebi_ontology owl:Class CHEBI:62603 biolink:NamedThing 2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phospho-D-glyceric acid A glycoside consisting of D-glyceric acid having an alpha-D-mannosyl-(1->2)-alpha-D-glucosyl residue at the 2-position and a phospho group at the 3-position tmp52fbn6jp_chebi_relaxed.owl 2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-3-O-phospho-D-glyceric acid|(2R)-2-{[2-O-(alpha-D-mannopyranosyl)-alpha-D-glucopyranosyl]oxy}-3-(phosphooxy)propanoic acid 0 C15H27O17P InChI=1S/C15H27O17P/c16-1-4-7(18)9(20)11(22)14(29-4)32-12-10(21)8(19)5(2-17)30-15(12)31-6(13(23)24)3-28-33(25,26)27/h4-12,14-22H,1-3H2,(H,23,24)(H2,25,26,27)/t4-,5-,6-,7-,8-,9+,10+,11+,12-,14-,15-/m1/s1 JGKAZLJSKYSZED-MQZSKFSESA-N 510.33840 510.09859 OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H](COP(O)(O)=O)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O PMID:20061481 chebi_ontology owl:Class CHEBI:36952 biolink:NamedThing carboxyalkyl phosphate tmp52fbn6jp_chebi_relaxed.owl carboxyalkyl phosphates chebi_ontology owl:Class CHEBI:73237 biolink:NamedThing (-)-noscapine A benzylisoquinoline alkaloid that is 1,2,3,4-tetrahydroisoquinoline which is substituted by a 4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl group at position 1, a methylenedioxy group at positions 6-7 and a methoxy group at position 8. Obtained from plants of the Papaveraceae family, it lacks significant painkilling properties and is primarily used for its antitussive (cough-suppressing) effects. tmp52fbn6jp_chebi_relaxed.owl (-)-narcotine|(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-benzofuran-1(3H)-one|(-)-alpha-narcotine|alpha-Narcotine|noscapine|noscapinum|noscapina 0 C22H23NO7 InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 AKNNEGZIBPJZJG-MSOLQXFVSA-N 413.421 413.14745 C1N([C@@](C2=C(C1)C=C3OCOC3=C2OC)([H])[C@@]4(C=5C=CC(=C(C5C(O4)=O)OC)OC)[H])C CAS:128-62-1|KEGG:C09592|LINCS:LSM-3997|PMID:22546556|PMID:22733149|Reaxys:99933|PMID:22653730|MetaCyc:CPD-14834|Drug_Central:1973|PMID:22079300|HMDB:HMDB0033439|KEGG:D01036|PMID:22935070|PMID:23117045|PMID:22848370|KNApSAcK:C00001891|PMID:22671862|Wikipedia:Noscapine CHEBI:10321 chebi_ontology owl:Class CHEBI:55372 biolink:NamedThing isobenzofuranone A 2-benzofuran containing one or more oxo groups. tmp52fbn6jp_chebi_relaxed.owl isobenzofuranones chebi_ontology owl:Class CHEBI:154648 biolink:NamedThing CID 91855301 tmp52fbn6jp_chebi_relaxed.owl WURCS=2.0/6,14,13/[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]/1-2-3-4-2-5-6-4-2-5-6-2-5-6/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e4-f1_f6-g2_h2-i1_h6-l1_i4-j1_j3-k2_l4-m1_m3-n2 0 C109H180N8O80 InChI=1S/C109H180N8O80/c1-27(130)110-35(12-118)60(145)81(42(144)16-122)185-95-57(115-32(6)135)71(156)84(48(22-128)179-95)187-99-78(163)89(190-103-93(75(160)64(149)43(17-123)177-103)192-97-59(117-34(8)137)72(157)83(47(21-127)181-97)186-98-77(162)74(159)65(150)52(183-98)26-174-107(104(166)167)9-36(138)53(111-28(2)131)86(193-107)61(146)39(141)13-119)69(154)51(182-99)25-173-102-92(191-96-58(116-33(7)136)73(158)85(49(23-129)180-96)189-101-80(165)91(68(153)45(19-125)176-101)197-109(106(170)171)11-38(140)55(113-30(4)133)88(195-109)63(148)41(143)15-121)76(161)66(151)50(184-102)24-172-94-56(114-31(5)134)70(155)82(46(20-126)178-94)188-100-79(164)90(67(152)44(18-124)175-100)196-108(105(168)169)10-37(139)54(112-29(3)132)87(194-108)62(147)40(142)14-120/h35-103,118-129,138-165H,9-26H2,1-8H3,(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,166,167)(H,168,169)(H,170,171)/t35-,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 YXXYUSMBXAFPKI-SIQVMVKASA-N 2882.615 2881.02627 O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OC[C@H]2O[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](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]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]2O)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](O[C@]%13(O[C@H]([C@H](NC(=O)C)[C@@H](O)C%13)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]%12O)CO)[C@H](O)[C@H]%11NC(=O)C)CO GlyTouCan:G89584RR|GlyGen:G89584RR chebi_ontology owl:Class CHEBI:2256 biolink:NamedThing 7-Chloroemodin tmp52fbn6jp_chebi_relaxed.owl 7-Chloroemodin 0 C15H9ClO5 InChI=1S/C15H9ClO5/c1-5-2-6-10(8(17)3-5)14(20)11-7(13(6)19)4-9(18)12(16)15(11)21/h2-4,17-18,21H,1H3 AVSZOSVPTLSHOV-UHFFFAOYSA-N 304.682 304.01385 Cc1cc(O)c2C(=O)c3c(O)c(Cl)c(O)cc3C(=O)c2c1 KEGG:C10311|CAS:18521-72-7|KNApSAcK:C00002803 chebi_ontology owl:Class CHEBI:37488 biolink:NamedThing trihydroxyanthraquinone A member of the class of hydroxyanthraquinones carrying three hydroxy substituents. tmp52fbn6jp_chebi_relaxed.owl trihydroxy-9,10-anthraquinones 0 C14H8O5 256.211 256.03717 Wikipedia:Trihydroxyanthraquinone chebi_ontology owl:Class CHEBI:18271 biolink:NamedThing 2',3'-cyclic nucleotide tmp52fbn6jp_chebi_relaxed.owl 2',3'-cyclic nucleotides|Nucleoside 2',3'-cyclic phosphate|2',3'-Cyclic nucleotide 0 C5H8O6PR 195.087 195.00585 KEGG:C01240 CHEBI:19216|CHEBI:14670|CHEBI:827 chebi_ontology owl:Class CHEBI:59077 biolink:NamedThing 6-methylisoeugenol An isoeugenol derivative carrying a 6-methyl substituent. tmp52fbn6jp_chebi_relaxed.owl 2-methoxy-6-methyl-4-(1-propen-1-yl)phenol|2-methoxy-6-methyl-4-(prop-1-en-1-yl)phenol 0 C11H14O2 InChI=1S/C11H14O2/c1-4-5-9-6-8(2)11(12)10(7-9)13-3/h4-7,12H,1-3H3 WNRFSDIWIBKOKJ-UHFFFAOYSA-N 178.22770 178.09938 COc1cc(C=CC)cc(C)c1O Reaxys:25496321|PMID:9084914 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. tmp52fbn6jp_chebi_relaxed.owl phenylpropanoids Wikipedia:Phenylpropanoid chebi_ontology owl:Class CHEBI:121995 biolink:NamedThing 5-(2-chloro-4-fluorophenyl)-3-(2-pyrazinyl)-1,2,4-oxadiazole tmp52fbn6jp_chebi_relaxed.owl 0 C12H6ClFN4O InChI=1S/C12H6ClFN4O/c13-9-5-7(14)1-2-8(9)12-17-11(18-19-12)10-6-15-3-4-16-10/h1-6H UZPLBNVRQRJTAB-UHFFFAOYSA-N 276.654 276.02142 C1=CC(=C(C=C1F)Cl)C2=NC(=NO2)C3=NC=CN=C3 LINCS:LSM-33438 chebi_ontology owl:Class CHEBI:33639 biolink:NamedThing ortho- and peri-fused compound A polycyclic compound in which one ring contains two, and only two, atoms in common with each of two or more rings of a contiguous series of rings. Such compounds have n common faces and less than 2n common atoms. tmp52fbn6jp_chebi_relaxed.owl ortho- and peri-fused polycyclic compounds|ortho- and peri-fused compounds chebi_ontology owl:Class CHEBI:35293 biolink:NamedThing fused compound tmp52fbn6jp_chebi_relaxed.owl fused polycyclic compounds|fused compounds|fused-ring polycyclic compounds|polycyclic fused-ring compounds|fused-ring polycyclic compound chebi_ontology owl:Class CHEBI:128176 biolink:NamedThing 1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-1-propanone tmp52fbn6jp_chebi_relaxed.owl 0 C23H24N2O2 InChI=1S/C23H24N2O2/c1-2-22(27)25-13-12-18-21(15-26)24-20-11-10-17(14-19(20)23(18)25)9-8-16-6-4-3-5-7-16/h3-7,10-11,14,18,21,23-24,26H,2,12-13,15H2,1H3/t18-,21+,23-/m0/s1 IFUKARKVVLQZDE-ZEYPLWLESA-N 360.450 360.18378 CCC(=O)N1CC[C@@H]2[C@H]1C3=C(C=CC(=C3)C#CC4=CC=CC=C4)N[C@@H]2CO LINCS:LSM-39731 chebi_ontology owl:Class CHEBI:50918 biolink:NamedThing pyrroloquinoline tmp52fbn6jp_chebi_relaxed.owl pyrroloquinolines|pyrroloquinoline chebi_ontology owl:Class CHEBI:179374 biolink:NamedThing 9-methyl-decanoic acid tmp52fbn6jp_chebi_relaxed.owl 9-methyldecanoic acid 0 C11H22O2 InChI=1S/C11H22O2/c1-10(2)8-6-4-3-5-7-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13) VSAJTRPXXNCHGB-UHFFFAOYSA-N 186.295 186.16198 OC(=O)CCCCCCCC(C)C LIPID_MAPS_instance:LMFA01020188|Chemspider:4471714|HMDB:HMDB0034456 chebi_ontology owl:Class CHEBI:133348 biolink:NamedThing glycitein 7-(6-O-acetyl-beta-D-glucoside) A glycosyloxyisoflavone that is glycitin carrying an acetyl substituent at position 6 on the glucose moiety. tmp52fbn6jp_chebi_relaxed.owl 6''-O-Acetylglycitin|glycitein 7-O-beta-D-(6''-O-acetyl)glucoside|7,4'-Dihydroxy-6-methoxyisoflavone 7-O-(6''-acetylglucoside)|3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-1-benzopyran-7-yl 6-O-acetyl-beta-D-glucopyranoside|Glycitein 6''-O-acetylglucoside|Glycitin 6''-O-acetate|Acetylglycitin|Glycitein 7-(6-O-acetyl-beta-D-glucopyranoside)|glycitein 7-O-beta-D-(6''-O-acetyl)glucopyranoside 0 C24H24O11 InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-18-8-16-14(7-17(18)31-2)20(27)15(9-33-16)12-3-5-13(26)6-4-12/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1 DUBPGEJGGVZKDD-PFKOEMKTSA-N 488.442 488.13186 C1(=C(C=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)OC)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)COC(=O)C PMID:11879011|AGR:IND44656670|Chemspider:8403585|PMID:19256558|AGR:IND43644848|CAS:134859-96-4|HMDB:HMDB0039489|PMID:16038195|AGR:IND604381583|KNApSAcK:C00019122|PMID:21614173|Reaxys:4341444|PMID:9848519|PMID:18729453|PMID:22980879 chebi_ontology owl:Class CHEBI:87963 biolink:NamedThing O-[S-(2E,21Z,37Z-hexapentacontatrienoylpantetheine)-4'-phosphoryl]-L-serine(1-) residue An O-[S-(2E)-2-enoylpantetheine-4'-phosphoryl]-L-serine(1-) residue in which the S-acyl group is specified as (2E,21Z,37Z)-hexapentacontatrienoyl. tmp52fbn6jp_chebi_relaxed.owl O-[S-(2E,21Z,37Z-hexapentacontatrienoylpantetheine)-4'-phosphoryl]-L-serine residue|(2E,21Z,37Z-C56:3-phosphopantetheine)-L-serine(1-) residue -1 C70H129N3O9PS 1219.830 1218.91872 C(NC(CCNC(=O)[C@@H](C(COP(OC[C@@H](C(*)=O)N*)(=O)[O-])(C)C)O)=O)CSC(=O)/C=C/CCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC chebi_ontology owl:Class CHEBI:78784 biolink:NamedThing O-[S-(2E)-2-enoylpantetheine-4'-phosphoryl]-L-serine(1-) residue An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue arising from deprotonation of the phosphate group of any O-[S-(2E)-enoylpantetheine-4'-phosphoryl]-L-serine residue; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl O-(S-(2E)-enoylpantetheine-4'-phosphoryl)-L-serine residue|O-(S-trans-2,3-enoylpantetheine-4'-phosphoryl)-L-serine(1-) residue|O-[S-(2E)-2-enoylpantetheine-4'-phosphoryl]-L-serine(1-) residue -1 C17H26N3O9PSR 479.444 479.11274 CC(C)(COP([O-])(=O)OC[C@H](N-*)C(-*)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] CHEBI:83572 chebi_ontology owl:Class CHEBI:96335 biolink:NamedThing 4-[(4S,5R)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-2-methyl-3-butyn-2-ol tmp52fbn6jp_chebi_relaxed.owl 0 C27H35FN2O5S InChI=1S/C27H35FN2O5S/c1-19-15-30(20(2)18-31)36(33,34)26-11-8-21(12-13-27(3,4)32)14-24(26)35-25(19)17-29(5)16-22-6-9-23(28)10-7-22/h6-11,14,19-20,25,31-32H,15-18H2,1-5H3/t19-,20-,25-/m0/s1 DFIFSWMEHHNDQD-RLSLOFABSA-N 518.643 518.22507 C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)(C)O)O[C@H]1CN(C)CC3=CC=C(C=C3)F)[C@@H](C)CO LINCS:LSM-7714 chebi_ontology owl:Class CHEBI:82698 biolink:NamedThing suvorexant An aromatic amide obtained by formal condensation of the carboxy group of 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid with the secondary amino group of 5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole. An orexin receptor antagonist used for the management of insomnia. tmp52fbn6jp_chebi_relaxed.owl BELSOMRA|MK 4305|[(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone|MK4305|MK-4305 0 C23H23ClN6O2 InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1 JYTNQNCOQXFQPK-MRXNPFEDSA-N 450.92100 450.15710 C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc2cc(Cl)ccc2o1 CAS:1030377-33-3|PMID:24368893|PMID:25167596|Drug_Central:4881|Wikipedia:Suvorexant|PMID:25197807|PMID:25299902|PMID:23692283|PMID:24488306|PMID:25231363|Reaxys:18339082|PMID:25227290|PMID:25291725|PMID:24757363|PMID:24550770|PMID:23372274|KEGG:D10082|PMID:24680372 chebi_ontology owl:Class CHEBI:90769 biolink:NamedThing 3-(beta-D-galactosyl)monooctanoyl-sn-glycerol A galactoglycerolipid that consists of 3-(beta-D-galactosyl)-sn-glycerol in which the glycerol portion is acylated at either position 2 or position 1 by an octanoyl group. tmp52fbn6jp_chebi_relaxed.owl monooctanoyl-3-(beta-D-galactosyl)-sn-glycerol|octanoyl-3-(beta-D-galactosyl)-sn-glycerol 0 C17H32O9 380.4306 380.20463 O1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1OC[C@@H](CO*)O*)O)O)O)CO chebi_ontology owl:Class CHEBI:24145 biolink:NamedThing galactoglycerolipid Any glycoglycerolipid having galactosyl as the glyco component. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:75318 biolink:NamedThing petunidin An anthocyanidin cation that is flavylium bearing five hydroxy substituents at positions 3, 3', 4', 5 and 7 as well as a methoxy substituent at position 5'. tmp52fbn6jp_chebi_relaxed.owl 3,3',4',5,7-pentahydroxy-5'-methoxyflavylium|2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromenium|Petunidin chloride|Pt|petunidol|2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1-benzopyrylium +1 C16H13O7 InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1 AFOLOMGWVXKIQL-UHFFFAOYSA-O 317.27020 317.06558 COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O PMID:24363205|Reaxys:3914715|CAS:1429-30-7|MetaCyc:CPD-15003|PMID:24689289|PMID:24506267|KEGG:C08727|PMID:23993625|LIPID_MAPS_instance:LMPK12010005|PMID:24483298|Wikipedia:Petunidin chebi_ontology owl:Class CHEBI:140277 biolink:NamedThing 5-hydroxyanthocyanidin Any anthocyanidin cation that carries a hydroxy substituent at position 5. tmp52fbn6jp_chebi_relaxed.owl 5-hydroxyanthocyanidin cations|5-hydroxyanthocyanidin cation|a 5-hydroxy anthocyanidin +1 C15H5O2R6 217.200 217.02895 C=1C(=C(C(=C2C1[O+]=C(C(=C2)*)C3=CC(=C(C(=C3)*)*)*)O)*)* chebi_ontology owl:Class CHEBI:103949 biolink:NamedThing 3-[cyclopropylmethyl(propyl)amino]-N-(3,5-dimethoxyphenyl)propanamide tmp52fbn6jp_chebi_relaxed.owl 0 C18H28N2O3 InChI=1S/C18H28N2O3/c1-4-8-20(13-14-5-6-14)9-7-18(21)19-15-10-16(22-2)12-17(11-15)23-3/h10-12,14H,4-9,13H2,1-3H3,(H,19,21) LKCKBYJFXFKLGE-UHFFFAOYSA-N 320.427 320.20999 CCCN(CCC(=O)NC1=CC(=CC(=C1)OC)OC)CC2CC2 LINCS:LSM-15302 chebi_ontology owl:Class CHEBI:178658 biolink:NamedThing PS(22:0/14:0) tmp52fbn6jp_chebi_relaxed.owl (2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid 0 C42H82NO10P InChI=1S/C42H82NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-23-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)/t38-,39+/m1/s1 MKJXHEZRBYAXTM-RGULYWFUSA-N 792.089 791.56763 P(OC[C@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O HMDB:HMDB0112707|Chemspider:74876150|LIPID_MAPS_instance:LMGP03010848 chebi_ontology owl:Class CHEBI:18303 biolink:NamedThing phosphatidyl-L-serine A class of aminophospholipids in which a phosphatidyl group is esterified to the hydroxy group of serine. tmp52fbn6jp_chebi_relaxed.owl PS|Phosphatidylserine|phosphatidyl-L-serines|Ptd-L-Ser 0 C8H12NO10P 313.156 313.01988 C(C(COP(=O)(OC[C@@H](C(=O)O)N)O)OC(=O)*)OC(=O)* PMID:9677350|PMID:8204602|PMID:10540156|PMID:3106116|PMID:19687511|Patent:US2011098249|MetaCyc:L-1-PHOSPHATIDYL-SERINE|Wikipedia:Phosphatidylserine|DrugBank:DB00144|PMID:3196084|Patent:EP2322184|PMID:8626656|HMDB:HMDB0014291|PMID:4153523|PMID:23543734|PMID:15533308|KEGG:C02737|Patent:HK1046237 CHEBI:26041|CHEBI:14801|CHEBI:8137 chebi_ontology owl:Class CHEBI:45870 biolink:NamedThing 1,3-thiazole-4-carboxamide adenine beta-methylene-dinucleotide tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:48890 biolink:NamedThing 1,3-thiazolecarboxamide tmp52fbn6jp_chebi_relaxed.owl 1,3-thiazolecarboxamides chebi_ontology owl:Class CHEBI:61102 biolink:NamedThing N-methylfentanyl The monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 1-methyl-N-phenylpiperidin-4-amine with propanoic acid. tmp52fbn6jp_chebi_relaxed.owl N-methylfentanil|N-(1-methylpiperidin-4-yl)-N-phenylpropanamide 0 C15H22N2O InChI=1S/C15H22N2O/c1-3-15(18)17(13-7-5-4-6-8-13)14-9-11-16(2)12-10-14/h4-8,14H,3,9-12H2,1-2H3 PCMUWYHREXSXFM-UHFFFAOYSA-N 246.34800 246.17321 CCC(=O)N(C1CCN(C)CC1)c1ccccc1 PMID:16621415|Reaxys:482708|PMID:4390066 chebi_ontology owl:Class CHEBI:161025 biolink:NamedThing Asp-Tyr-Val tmp52fbn6jp_chebi_relaxed.owl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid 0 C18H25N3O7 InChI=1S/C18H25N3O7/c1-9(2)15(18(27)28)21-17(26)13(7-10-3-5-11(22)6-4-10)20-16(25)12(19)8-14(23)24/h3-6,9,12-13,15,22H,7-8,19H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)(H,27,28)/t12-,13-,15-/m0/s1 BYLPQJAWXJWUCJ-YDHLFZDLSA-N 395.412 395.16925 O=C(N[C@@H](C(C)C)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)CC1=CC=C(O)C=C1 chebi_ontology owl:Class CHEBI:140525 biolink:NamedThing sn-1,2-diricinolein A 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as 12-hydroxy-(9Z)-octadecenoyl. tmp52fbn6jp_chebi_relaxed.owl 1,2-di-(12R-hydroxy-9Z-octadecenoyl)-sn-glycerol 0 C39H72O7 InChI=1S/C39H72O7/c1-3-5-7-21-27-35(41)29-23-17-13-9-11-15-19-25-31-38(43)45-34-37(33-40)46-39(44)32-26-20-16-12-10-14-18-24-30-36(42)28-22-8-6-4-2/h17-18,23-24,35-37,40-42H,3-16,19-22,25-34H2,1-2H3/b23-17+,24-18-/t35-,36-,37-/m0/s1 IZAGFRITZBFHFI-TUAYVKMKSA-N 652.986 652.52780 OC[C@H](OC(CCCCCCC/C=C\C[C@H](CCCCCC)O)=O)COC(CCCCCCC\C=C\C[C@@H](O)CCCCCC)=O PMID:17084870 chebi_ontology owl:Class CHEBI:17815 biolink:NamedThing 1,2-diacyl-sn-glycerol tmp52fbn6jp_chebi_relaxed.owl 1,2-diacyl-sn-glycerols|a 1,2-diacyl-sn-glycerol|L-1,2-Diacylglycerol|1,2-Diacylglycerol|D-1,2-Diacylglycerol|1,2-Diacyl-sn-glycerol 0 C5H6O5R2 146.09810 146.02152 OC[C@@H](COC([*])=O)OC([*])=O LIPID_MAPS_instance:LMGL02010000|KEGG:C00641 CHEBI:495|CHEBI:11150|CHEBI:13582 chebi_ontology owl:Class CHEBI:32095 biolink:NamedThing retinyl acetate tmp52fbn6jp_chebi_relaxed.owl Vitamin A alcohol acetate|all-trans-Retinol acetate|O(15)-acetylretinol|(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl acetate|all-trans-Vitamin A acetate|all-trans-Retinyl acetate|Retinol acetate 0 C22H32O2 InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+ QGNJRVVDBSJHIZ-QHLGVNSISA-N 328.48830 328.24023 CC(=O)OC\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C KEGG:D01621|Drug_Central:2372|CAS:127-47-9|Beilstein:1915439|LIPID_MAPS_instance:LMPR01090012 chebi_ontology owl:Class CHEBI:89519 biolink:NamedThing coprostanol A member of the class of phytosterols that is 5beta-cholestane carrying a hydroxy substituent at the 3beta-position. tmp52fbn6jp_chebi_relaxed.owl (3beta,5beta)-cholestan-3-ol|5beta-cholestan-3beta-ol|coprosterol|5beta Coprostanol 0 C27H48O InChI=1S/C27H48O/c1-18(2)7-6-8-19(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/h18-25,28H,6-17H2,1-5H3/t19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 QYIXCDOBOSTCEI-NWKZBHTNSA-N 388.670 388.37052 [C@]1([C@@H](CCCC(C)C)C)([C@]2(CC[C@@]3([C@]4(CC[C@@H](C[C@]4(CC[C@]3([C@@]2(CC1)[H])[H])[H])O)C)[H])C)[H] LIPID_MAPS_instance:LMST01010078|PMID:26874877|PMID:12092571|PMID:25455370|HMDB:HMDB0000577|PMID:26910992|PMID:26132310|PMID:27995830|Reaxys:3207912|PMID:27087811|PMID:26994465|CAS:360-68-9|PMID:28211537|PMID:26228071|Chemspider:191826|PMID:26871580|PMID:25770447|PMID:26310319|PMID:27139306|PMID:27167134|PMID:25467184|PMID:26657388|PMID:27630168|PMID:28060808|PMID:16115503|PMID:27839832|PMID:15621423|PMID:27696200|PMID:27207024|Wikipedia:Coprosterol CHEBI:133639 chebi_ontology owl:Class CHEBI:50401 biolink:NamedThing cholestanoid Any steroid based on a cholestane skeleton and its derivatives. tmp52fbn6jp_chebi_relaxed.owl cholestanoids chebi_ontology owl:Class CHEBI:142455 biolink:NamedThing premutilin A tricyclic diterpenoid which is an intermediate in the biosynthetic pathway leading to the synthesis of the antibiotic, pleuromutilin. tmp52fbn6jp_chebi_relaxed.owl (3aR,4S,6S,8R,9R,9aR)-4,6,9,10-tetramethyl-6-vinyldecahydro-3a,9-propanocyclopentacycloocten-8-ol|premutilin 0 C20H34O InChI=1S/C20H34O/c1-6-18(4)12-15(3)20-10-7-8-16(20)19(5,17(21)13-18)14(2)9-11-20/h6,14-17,21H,1,7-13H2,2-5H3/t14?,15-,16-,17+,18-,19+,20+/m0/s1 OPVUAGGKMBXOGV-IQWJVPKTSA-N 290.484 290.26097 [C@]123[C@H](C[C@](C[C@H]([C@@]([C@@]1(CCC2)[H])(C(CC3)C)C)O)(C)C=C)C PMID:29388775|PMID:28924980|PMID:5729285|PMID:18071246|Reaxys:32058477 chebi_ontology owl:Class CHEBI:78840 biolink:NamedThing olefinic compound Any organic molecular entity that contains at least one C=C bond. tmp52fbn6jp_chebi_relaxed.owl olefinic compounds chebi_ontology owl:Class CHEBI:87628 biolink:NamedThing 16beta-hydroxyestrone A 3-hydroxy steroid that is estrone substituted by a beta-hydroxy group at position 16. tmp52fbn6jp_chebi_relaxed.owl 16-Hydroxyestrone|16beta-Hydroxyestrone|16beta-hydroxyestrone|(16beta)-3,16-dihydroxyestra-1,3,5(10)-trien-17-one|3,16beta-dihydroxyestra-1,3,5(10)-trien-17-one|3,16beta-dihydroxy-estra-1,3,5(10)-trien-17-one|3,16-Dihydroxyestra-1,3,5(10)-trien-17-one 0 C18H22O3 InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18+/m1/s1 WPOCIZJTELRQMF-LFRCEIEQSA-N 286.366 286.15689 C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2(C(=O)[C@H]1O)C)[H])[H])[H] LIPID_MAPS_instance:LMST02010046|HMDB:HMDB0000313|CAS:966-06-3|Reaxys:3214336|PMID:12865317 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. tmp52fbn6jp_chebi_relaxed.owl acyloins|secondary alpha-hydroxy ketones|secondary alpha-hydroxy-ketone|secondary alpha-hydroxyketone|acyloin|secondary alpha-hydroxy-ketones|secondary alpha-hydroxyketones 0 C2H2O2R2 58.036 58.00548 C(C(=O)*)(O)([H])* Wikipedia:Acyloin chebi_ontology owl:Class CHEBI:102492 biolink:NamedThing N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]-2-methylbenzenesulfonamide tmp52fbn6jp_chebi_relaxed.owl 0 C22H30N2O6S2 InChI=1S/C22H30N2O6S2/c1-16-7-3-5-9-21(16)31(26,27)23-14-13-18-11-12-19(20(15-25)30-18)24-32(28,29)22-10-6-4-8-17(22)2/h3-10,18-20,23-25H,11-15H2,1-2H3/t18-,19+,20-/m0/s1 NMMAJMJUDCVZMW-ZCNNSNEGSA-N 482.616 482.15453 CC1=CC=CC=C1S(=O)(=O)NCC[C@@H]2CC[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3C LINCS:LSM-13841 chebi_ontology owl:Class CHEBI:113901 biolink:NamedThing N-[[(4S,5R)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C27H40N2O6S InChI=1S/C27H40N2O6S/c1-19-16-29(20(2)18-30)36(32,33)26-10-9-23(21-7-5-4-6-8-21)15-24(26)35-25(19)17-28(3)27(31)22-11-13-34-14-12-22/h7,9-10,15,19-20,22,25,30H,4-6,8,11-14,16-18H2,1-3H3/t19-,20-,25-/m0/s1 QGQQAQHDJARTFG-RLSLOFABSA-N 520.683 520.26071 C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO LINCS:LSM-25333 chebi_ontology owl:Class CHEBI:28476 biolink:NamedThing m-tolualdehyde A tolualdehyde compound with the methyl substituent at the 3-position. tmp52fbn6jp_chebi_relaxed.owl m-Methylbenzaldehyde|m-Tolyl aldehyde|3-Tolylaldehyde|3-methylbenzaldehyde|3-Methylbenzaldehyde|m-Tolualdehyde|m-Toluylaldehyde 0 C8H8O InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3 OVWYEQOVUDKZNU-UHFFFAOYSA-N 120.14850 120.05751 Cc1cccc(C=O)c1 Beilstein:741964|HMDB:HMDB0029637|KEGG:C07209|PMID:24312872|Gmelin:482069|PMID:12791539|CAS:620-23-5|MetaCyc:CPD-8774|Reaxys:741964 CHEBI:1592|CHEBI:20122 chebi_ontology owl:Class CHEBI:27020 biolink:NamedThing tolualdehyde A benzaldehyde compound having a methyl group in an unspecified position. tmp52fbn6jp_chebi_relaxed.owl tolualdehydes chebi_ontology owl:Class CHEBI:7967 biolink:NamedThing phenoxymethylpenicillin potassium tmp52fbn6jp_chebi_relaxed.owl Penicillin V potassium|Phenoxymethylpenicillin potassium|potassium 2,2-dimethyl-6beta-(phenoxyacetamido)penam-3alpha-carboxylate|Penicillin vk 0 C16H17N2O5S.K|C16H17KN2O5S InChI=1S/C16H18N2O5S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1 HCTVWSOKIJULET-LQDWTQKMSA-M 388.48000 388.04952 [K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O KEGG:D00497|Beilstein:3899450|DrugBank:DB00417|CAS:132-98-9 chebi_ontology owl:Class CHEBI:50394 biolink:NamedThing organic potassium salt tmp52fbn6jp_chebi_relaxed.owl organic potassium salts chebi_ontology owl:Class CHEBI:109524 biolink:NamedThing 1-(2-fluorophenyl)-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea tmp52fbn6jp_chebi_relaxed.owl 0 C15H10F2N4OS InChI=1S/C15H10F2N4OS/c16-10-6-2-1-5-9(10)13-20-21-15(23-13)19-14(22)18-12-8-4-3-7-11(12)17/h1-8H,(H2,18,19,21,22) QOQYBMYMROZNFU-UHFFFAOYSA-N 332.330 332.05434 C1=CC=C(C(=C1)C2=NN=C(S2)NC(=O)NC3=CC=CC=C3F)F LINCS:LSM-20922 chebi_ontology owl:Class CHEBI:65369 biolink:NamedThing acumitin A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 3, a 2-hydroxybenzyl group at position 2 and a 3-phenylpropanoyl group at position 4. It is isolated from the roots of Uvaria acuminata and exhibits potent cytotoxicity against human promyelocytic leukemia HL-60 cells. tmp52fbn6jp_chebi_relaxed.owl 1,3-dihydroxy-2-(2-hydroxybenzyl)-4-(3-phenylpropanoyl)-9H-xanthen-9-one 0 C29H22O6 InChI=1S/C29H22O6/c30-21-12-6-4-10-18(21)16-20-27(33)24(22(31)15-14-17-8-2-1-3-9-17)29-25(28(20)34)26(32)19-11-5-7-13-23(19)35-29/h1-13,30,33-34H,14-16H2 NIFSYUFGZVWGGD-UHFFFAOYSA-N 466.48140 466.14164 Oc1ccccc1Cc1c(O)c(C(=O)CCc2ccccc2)c2oc3ccccc3c(=O)c2c1O Reaxys:9740342|PMID:14709883 chebi_ontology owl:Class CHEBI:162940 biolink:NamedThing Glu-Gly-Val tmp52fbn6jp_chebi_relaxed.owl (4S)-4-amino-5-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid 0 C12H21N3O6 InChI=1S/C12H21N3O6/c1-6(2)10(12(20)21)15-8(16)5-14-11(19)7(13)3-4-9(17)18/h6-7,10H,3-5,13H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/t7-,10-/m0/s1 HILMIYALTUQTRC-XVKPBYJWSA-N 303.315 303.14304 OC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CCC(O)=O)C(C)C chebi_ontology owl:Class CHEBI:99450 biolink:NamedThing 4-[3-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-[4-morpholinyl(oxo)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]benzonitrile tmp52fbn6jp_chebi_relaxed.owl 0 C31H34N4O4S InChI=1S/C31H34N4O4S/c1-31(2,3)40(38)35-20-25-18-26(30(37)34-12-15-39-16-13-34)33-29(28(25)27(35)11-14-36)24-6-4-5-23(17-24)22-9-7-21(19-32)8-10-22/h4-10,17-18,27,36H,11-16,20H2,1-3H3/t27-,40-/m0/s1 IMNSYTYGXZBRLR-PDBZVODSSA-N 558.693 558.23008 CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)N5CCOCC5 LINCS:LSM-10829 chebi_ontology owl:Class CHEBI:140650 biolink:NamedThing 4-[(E)-2-isocyanoethenyl]phenol tmp52fbn6jp_chebi_relaxed.owl 4-[(E)-2-isocyanoethenyl]phenol 0 C9H7NO InChI=1S/C9H7NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-7,11H/b7-6+ DPQRSJXKWWAJGK-VOTSOKGWSA-N 145.158 145.05276 C(\[N+]#[C-])=C/C1=CC=C(C=C1)O PMID:22711807|PMID:25866990|MetaCyc:CPD-20768 chebi_ontology owl:Class CHEBI:44840 biolink:NamedThing (2R,4S)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:137394 biolink:NamedThing Alexa Fluor 647 An iminium betaine fluorescent dye with a max absorption wavelength 650 nm and emission wavelength 665 nm. Alexa Fluor 6 is a bright and photostable far-red dye with excitation ideally suited to the 633 nm laser line. tmp52fbn6jp_chebi_relaxed.owl Alexa Fluor 647 Succinimidyl Esters 0 C35H43N2O14S4R 843.987 843.15971 C12=CC(=CC=C1[N+](=C(C2(CCCCC(=O)O*)C)/C=C/C=C/C=C/3\C(C4=CC(=CC=C4N3CCCS(O)(=O)=O)S(O)(=O)=O)(C)C)CCCS([O-])(=O)=O)S(O)(=O)=O PMID:19109922|PMID:17086199|PMID:22292051 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. tmp52fbn6jp_chebi_relaxed.owl arylsulfonic acids|arylsulfonic acid|arenesulfonic acids chebi_ontology owl:Class CHEBI:92 biolink:NamedThing (-)-hygrine A 1-(1-methylpyrrolidin-2-yl)acetone that has S configuration. tmp52fbn6jp_chebi_relaxed.owl (-)-Hygrine|1-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one|1-[(2S)-1-methylpyrrolidin-2-yl]acetone|(S)-hygrine 0 C8H15NO InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m0/s1 ADKXZIOQKHHDNQ-QMMMGPOBSA-N 141.21080 141.11536 CN1CCC[C@H]1CC(C)=O Beilstein:80978|KNApSAcK:C00002046|CAS:65941-22-2|PMID:42747|PMID:22644|KEGG:C11359 chebi_ontology owl:Class CHEBI:26456 biolink:NamedThing pyrrolidine alkaloid tmp52fbn6jp_chebi_relaxed.owl pyrrolidine alkaloids chebi_ontology owl:Class CHEBI:102447 biolink:NamedThing LSM-13798 tmp52fbn6jp_chebi_relaxed.owl 0 C25H35N3O6 InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21-,22-,23+/m1/s1 YDHXSWOLXDIZHC-RUSSTMTCSA-N 473.563 473.25259 C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC LINCS:LSM-13798 chebi_ontology owl:Class CHEBI:120074 biolink:NamedThing 3-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxanyl]benzamide tmp52fbn6jp_chebi_relaxed.owl 0 C22H27FN2O5S InChI=1S/C22H27FN2O5S/c1-15-5-8-19(9-6-15)31(28,29)24-12-11-18-7-10-20(21(14-26)30-18)25-22(27)16-3-2-4-17(23)13-16/h2-6,8-9,13,18,20-21,24,26H,7,10-12,14H2,1H3,(H,25,27)/t18-,20+,21-/m1/s1 NLJLXKOEVYKMMF-HLAWJBBLSA-N 450.526 450.16247 CC1=CC=C(C=C1)S(=O)(=O)NCC[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F LINCS:LSM-31517 chebi_ontology owl:Class CHEBI:8710 biolink:NamedThing quillaic acid A pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 3 and 16, an oxo group at position 23 and a carboxy group at position 28 (the 3beta,16alpha stereoisomer). tmp52fbn6jp_chebi_relaxed.owl Quillaic acid|(3beta,16alpha)-3,16-dihydroxy-23-oxoolean-12-en-28-oic acid 0 C30H46O5 InChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1 MQUFAARYGOUYEV-UAWZMHPWSA-N 486.68320 486.33452 [H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(O)=O PMID:33145015|KNApSAcK:C00003546|PMID:32601436|PMID:20951193|Reaxys:3114543|CAS:631-01-6|KEGG:C08972|PMID:31072292|PMID:21492174 chebi_ontology owl:Class CHEBI:35868 biolink:NamedThing hydroxy monocarboxylic acid Any monocarboxylic acid which also contains a separate (alcoholic or phenolic) hydroxy substituent. tmp52fbn6jp_chebi_relaxed.owl hydroxy acid|hydroxy monocarboxylic acids chebi_ontology owl:Class CHEBI:162315 biolink:NamedThing Pro-Gly-Ile tmp52fbn6jp_chebi_relaxed.owl (2S,3S)-3-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid 0 C13H23N3O4 InChI=1S/C13H23N3O4/c1-3-8(2)11(13(19)20)16-10(17)7-15-12(18)9-5-4-6-14-9/h8-9,11,14H,3-7H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t8-,9-,11-/m0/s1 FEPSEIDIPBMIOS-QXEWZRGKSA-N 285.344 285.16886 O=C(NCC(=O)N[C@@H]([C@H](CC)C)C(O)=O)[C@H]1NCCC1 Chemspider:57556102 chebi_ontology owl:Class CHEBI:180466 biolink:NamedThing (5E)-5-nonen-2-one A 5-nonen-2-one in which the double bond adopts a trans-configuration. tmp52fbn6jp_chebi_relaxed.owl (E)-non-5-en-2-one|(5E)-non-5-en-2-one|FEMA 4326|trans-5-nonen-2-one|(E)-5-nonen-2-one|trans-non-5-en-2-one 0 C9H16O InChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h5-6H,3-4,7-8H2,1-2H3/b6-5+ RXFZCBZCGBDPDT-AATRIKPKSA-N 140.226 140.12012 CCC\C=C\CCC(C)=O Reaxys:5492098|CAS:75606-70-1|PMID:32625258 chebi_ontology owl:Class CHEBI:167144 biolink:NamedThing 5-nonen-2-one A methyl ketone that is nonan-2-one carrying a double bond at position 5. tmp52fbn6jp_chebi_relaxed.owl non-5-en-2-one 0 C9H16O InChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h5-6H,3-4,7-8H2,1-2H3 RXFZCBZCGBDPDT-UHFFFAOYSA-N 140.226 140.12012 [H]C(CCC)=C([H])CCC(C)=O CAS:27039-84-5|HMDB:HMDB0034761|LIPID_MAPS_instance:LMFA12000141|PMID:24318550|Chemspider:4515872|Reaxys:2235570|PMID:24264084 chebi_ontology owl:Class CHEBI:126762 biolink:NamedThing 1-[(8R,9R,10S)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-morpholinyl)ethanone tmp52fbn6jp_chebi_relaxed.owl 0 C21H30BrN3O3 InChI=1S/C21H30BrN3O3/c22-17-5-3-16(4-6-17)21-18-13-24(7-1-2-8-25(18)19(21)15-26)20(27)14-23-9-11-28-12-10-23/h3-6,18-19,21,26H,1-2,7-15H2/t18-,19+,21+/m0/s1 KXKKPFBBPZKNMX-QKNQBKEWSA-N 452.386 451.14706 C1CCN2[C@@H](CN(C1)C(=O)CN3CCOCC3)[C@H]([C@H]2CO)C4=CC=C(C=C4)Br LINCS:LSM-38325 chebi_ontology owl:Class CHEBI:135055 biolink:NamedThing bephenium tmp52fbn6jp_chebi_relaxed.owl bephenium hydroxynaphthoate +1 C17H22NO InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1 AVWWVJUMXRXPNF-UHFFFAOYSA-N 256.363 256.16959 C([N+](CCOC1=CC=CC=C1)(C)C)C2=CC=CC=C2 Drug_Central:340|CAS:7181-73-9 chebi_ontology owl:Class CHEBI:142680 biolink:NamedThing N-decanoylglycinate An N-acylglycinate that is the conjugate base of N-decanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl decanoylglycinate|(caprinylamino)acetate|N-decanoylglycine|caprinylglycinate|N-caprinylglycinate|(decanoylamino)acetate -1 C12H22NO3 InChI=1S/C12H23NO3/c1-2-3-4-5-6-7-8-9-11(14)13-10-12(15)16/h2-10H2,1H3,(H,13,14)(H,15,16)/p-1 WRRYZYASRAUROW-UHFFFAOYSA-M 228.308 228.16052 C(CCCCCC(NCC(=O)[O-])=O)CCC PMID:10079066 chebi_ontology owl:Class CHEBI:149742 biolink:NamedThing N-(fatty acyl)-glycine(1-) an N-acyl-glycine where the fatty acyl chain is not specified, major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl an N-(fatty acyl)-glycine|N-fatty-acyl-Gly(1-)|N-(fatty acyl)-glycinate -1 C3H3NO3R 101.061 101.01129 N(CC([O-])=O)C(*)=O PMID:32271712 chebi_ontology owl:Class CHEBI:112865 biolink:NamedThing 4-amino-2-[(2,5-dichlorophenyl)-oxomethyl]isoindole-1,3-dione tmp52fbn6jp_chebi_relaxed.owl 0 C15H8Cl2N2O3 InChI=1S/C15H8Cl2N2O3/c16-7-4-5-10(17)9(6-7)14(21)19-13(20)8-2-1-3-11(18)12(8)15(19)22/h1-6H,18H2 ZOQLHFDIDRKDNM-UHFFFAOYSA-N 335.142 333.99120 C1=CC2=C(C(=C1)N)C(=O)N(C2=O)C(=O)C3=C(C=CC(=C3)Cl)Cl LINCS:LSM-24275 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. tmp52fbn6jp_chebi_relaxed.owl 0 C8NO2R5 142.09110 141.99290 [*]N1C(=O)c2c(C1=O)c([*])c([*])c([*])c2[*] chebi_ontology owl:Class CHEBI:48605 biolink:NamedThing (fluoren-9-ylmethoxy)carbonyl group tmp52fbn6jp_chebi_relaxed.owl Fmoc group|FMOC|fluorenylmethoxycarbonyl group|(9H-fluoren-9-ylmethoxy)carbonyl 0 C15H11O2 223.24664 223.07590 C1(COC(*)=O)([H])C2=CC=CC=C2C3=CC=CC=C13 chebi_ontology owl:Class CHEBI:99119 biolink:NamedThing 2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide tmp52fbn6jp_chebi_relaxed.owl 0 C23H27FN2O4 InChI=1S/C23H27FN2O4/c1-26(2)16-6-7-20-18(9-16)19-10-17(29-21(13-27)23(19)30-20)11-22(28)25-12-14-4-3-5-15(24)8-14/h3-9,17,19,21,23,27H,10-13H2,1-2H3,(H,25,28)/t17-,19+,21+,23-/m1/s1 WXYXTVXIMWIJFY-QXPQREGVSA-N 414.471 414.19549 CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC(=CC=C4)F LINCS:LSM-10498 chebi_ontology owl:Class CHEBI:107751 biolink:NamedThing 4-[[[4-(2-furanylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]thio]methyl]benzonitrile tmp52fbn6jp_chebi_relaxed.owl 0 C20H16N4OS2 InChI=1S/C20H16N4OS2/c21-12-15-5-7-16(8-6-15)14-27-20-23-22-19(11-18-4-2-10-26-18)24(20)13-17-3-1-9-25-17/h1-10H,11,13-14H2 HYHCSMHOCPTOLR-UHFFFAOYSA-N 392.500 392.07655 C1=COC(=C1)CN2C(=NN=C2SCC3=CC=C(C=C3)C#N)CC4=CC=CS4 LINCS:LSM-19128 chebi_ontology owl:Class CHEBI:121550 biolink:NamedThing N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-sulfanylidenemethyl]benzamide tmp52fbn6jp_chebi_relaxed.owl 0 C18H17N5O3S3 InChI=1S/C18H17N5O3S3/c1-2-15-21-22-18(28-15)23-29(25,26)14-10-8-13(9-11-14)19-17(27)20-16(24)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,22,23)(H2,19,20,24,27) CMSYHNSRNXLHDZ-UHFFFAOYSA-N 447.558 447.04935 CCC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)C3=CC=CC=C3 LINCS:LSM-32993 chebi_ontology owl:Class CHEBI:51276 biolink:NamedThing thioureas Compounds of general formula RR'NC(=S)NR''R'''. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:55320 biolink:NamedThing ethyltrimethylammonium iodide A quarternary ammonium salt whose basic unit comprises an ethyltrimethylammonium cation and an iodide anion. tmp52fbn6jp_chebi_relaxed.owl N,N,N-trimethylethanaminium iodide|N,N,N-Trimethylethanaminium iodide|Iodure d'ethyl-trimethyl-ammonium|Trimethylethylammonium iodide 0 C5H14IN InChI=1S/C5H14N.HI/c1-5-6(2,3)4;/h5H2,1-4H3;1H/q+1;/p-1 ZPEBBUBSCOELHI-UHFFFAOYSA-M 215.07580 215.01709 [I-].CC[N+](C)(C)C Beilstein:3911187|PMID:6075488|Reaxys:3911187|CAS:51-93-4|PMID:6196640 chebi_ontology owl:Class CHEBI:24858 biolink:NamedThing iodide salt tmp52fbn6jp_chebi_relaxed.owl iodides|iodide salts chebi_ontology owl:Class CHEBI:97183 biolink:NamedThing LSM-8562 tmp52fbn6jp_chebi_relaxed.owl 0 C27H34N4O5S InChI=1S/C27H34N4O5S/c1-19-13-31(20(2)16-32)27(33)24-12-8-7-11-23(24)22-10-6-5-9-21(22)17-36-25(19)14-30(4)37(34,35)26-15-29(3)18-28-26/h5-12,15,18-20,25,32H,13-14,16-17H2,1-4H3/t19-,20-,25+/m0/s1 JSYMGQYFJZOBEJ-ZYLNGJIFSA-N 526.650 526.22499 C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@@H](C)CO LINCS:LSM-8562 chebi_ontology owl:Class CHEBI:102974 biolink:NamedThing LSM-14320 tmp52fbn6jp_chebi_relaxed.owl 0 C29H35N3O5 InChI=1S/C29H35N3O5/c1-18-14-32(19(2)16-33)28(34)25-13-9-8-12-24(25)23-11-7-6-10-22(23)17-36-26(18)15-31(5)29(35)27-20(3)30-37-21(27)4/h6-13,18-19,26,33H,14-17H2,1-5H3/t18-,19-,26+/m1/s1 KKDNYDXSJAWXCE-UDCNLSRBSA-N 505.606 505.25767 C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=C(ON=C4C)C)[C@H](C)CO LINCS:LSM-14320 chebi_ontology owl:Class CHEBI:33836 biolink:NamedThing benzenoid aromatic compound tmp52fbn6jp_chebi_relaxed.owl benzenoid aromatic compounds|benzenoid compound chebi_ontology owl:Class CHEBI:138330 biolink:NamedThing pyridinium-3-carboxylate-5-thiocarboxylate mononucleotide(3-) An organophosphate oxoanion obtained by deprotonation of the carboxy, thiocarboxy and phosphate OH groups of pyridinium-3-carboxy-5-thiocarboxylic acid mononucleotide; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl 5-carbothioato-1-(5-O-phosphonato-beta-D-ribofuranosyl)pyridin-1-ium-3-carboxylate|pyridinium-3-carboxylate-5-thiocarboxylate mononucleotide -3 C12H11NO10PS InChI=1S/C12H14NO10PS/c14-8-7(4-22-24(19,20)21)23-10(9(8)15)13-2-5(11(16)17)1-6(3-13)12(18)25/h1-3,7-10,14-15H,4H2,(H3-,16,17,18,19,20,21,25)/p-3/t7-,8-,9-,10-/m1/s1 ALIWKEBIEDUSIU-ZYUZMQFOSA-K 392.257 391.98577 O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C([O-])=O)C(=O)[S-])[C@@H]([C@@H]1O)O)P([O-])(=O)[O-] PMID:27114550|PMID:26138974 chebi_ontology owl:Class CHEBI:51543 biolink:NamedThing iodooxometallate anion An anionic coordination entity where iodido and oxido ligands are coordinated to a metal centre. tmp52fbn6jp_chebi_relaxed.owl iodidooxidometallate anion|iodooxometallate anions chebi_ontology owl:Class CHEBI:51526 biolink:NamedThing iodometallate anion An anionic coordination entity where iodido ligands are coordinated to a metal centre. tmp52fbn6jp_chebi_relaxed.owl iodidometallate anion|iodometallate anions chebi_ontology owl:Class CHEBI:153881 biolink:NamedThing N-[(3R,4S,6S)-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-2-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide tmp52fbn6jp_chebi_relaxed.owl 6-deoxy-alpha-L-galacto-hexopyranosyl-(1->2)-beta-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2,4-dideoxy-D-xylo-hexopyranose|Fuc(a1-2)Gal(b1-3)4-deoxy-D-xylHexNAc|WURCS=2.0/3,3,2/[a21d2h-1x_1-5_2*NCC/3=O][a2112h-1b_1-5][a1221m-1a_1-5]/1-2-3/a3-b1_b2-c1 0 C20H35NO14 InChI=1S/C20H35NO14/c1-6-12(25)14(27)16(29)19(31-6)35-17-15(28)13(26)10(5-23)34-20(17)33-9-3-8(4-22)32-18(30)11(9)21-7(2)24/h6,8-20,22-23,25-30H,3-5H2,1-2H3,(H,21,24)/t6-,8-,9-,10+,11+,12+,13-,14+,15-,16-,17+,18?,19-,20+/m0/s1 KVEZFORJUJWMRI-AGGOVDMXSA-N 513.493 513.20575 O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)CO)[C@@H]3[C@@H](NC(=O)C)C(O[C@@H](C3)CO)O GlyGen:G80673RX|GlyTouCan:G80673RX chebi_ontology owl:Class CHEBI:46846 biolink:NamedThing piperazinone tmp52fbn6jp_chebi_relaxed.owl piperazinones chebi_ontology owl:Class CHEBI:26144 biolink:NamedThing piperazines tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:90459 biolink:NamedThing 1-hexadecanoyl-2-heptadecanoyl-sn-glycero-3-phosphocholine A 1,2-diacyl-sn-glycero-3-phosphocholine where the acyl groups at positions 1 and 2 are hexadecanoyl and heptadecanoyl respectively. tmp52fbn6jp_chebi_relaxed.owl PC(16:0/17:0)|1-palmitoyl-2-margaroyl-sn-glycero-3-phosphocholine|(2R)-2-(heptadecanoyloxy)-3-(hexadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate|phosphatidylcholine 16:0/17:0|PC 16:0/17:0 0 C41H82NO8P InChI=1S/C41H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3/t39-/m1/s1 CNHYMCCAIZQMPA-LDLOPFEMSA-N 748.067 747.57781 P(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCC)=O)(=O)(OCC[N+](C)(C)C)[O-] LIPID_MAPS_instance:LMGP01010569 chebi_ontology owl:Class CHEBI:138581 biolink:NamedThing 6-phospho-alpha-D-mannoside Any alpha-D-mannoside derived from 6-phospho-alpha-D-mannose. tmp52fbn6jp_chebi_relaxed.owl 6-phosphono-alpha-D-mannoside|6-phosphono-alpha-D-mannopyranoside|6-phospho-alpha-D-mannopyranoside 0 C6H12O9PR 259.128 259.02189 O(C[C@@H]1[C@H]([C@@H]([C@H](O)[C@H](O1)O*)O)O)P(O)(=O)O PMID:22266136 chebi_ontology owl:Class CHEBI:27535 biolink:NamedThing alpha-D-mannoside Any mannoside in which the anomeric centre has alpha-configuration. tmp52fbn6jp_chebi_relaxed.owl alpha-D-Mannoside|alpha-D-mannopyranoside|alpha-D-mannosides|alpha-D-mannose derivative|alpha-D-mannopyranosides 0 C6H11O6R 179.148 179.05556 OC[C@@H]1[C@H]([C@@H]([C@H](O)[C@H](O1)O*)O)O KEGG:C02603 CHEBI:22405|CHEBI:138012|CHEBI:10262 chebi_ontology owl:Class CHEBI:112717 biolink:NamedThing 5,7-dimethyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine tmp52fbn6jp_chebi_relaxed.owl 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:80969 biolink:NamedThing 2-(5'-Methylthio)pentylmalic acid tmp52fbn6jp_chebi_relaxed.owl 2-(5'-Methylthio)pentylmalate 0 C10H18O5S InChI=1S/C10H18O5S/c1-16-6-4-2-3-5-10(15,9(13)14)7-8(11)12/h15H,2-7H2,1H3,(H,11,12)(H,13,14) OKIIWFXZWJTTLY-UHFFFAOYSA-N 250.31200 250.08749 CSCCCCCC(O)(CC(O)=O)C(O)=O KEGG:C17222 chebi_ontology owl:Class CHEBI:35692 biolink:NamedThing dicarboxylic acid Any carboxylic acid containing two carboxy groups. tmp52fbn6jp_chebi_relaxed.owl dicarboxylic acids|Dicarboxylic acid KEGG:C02028 CHEBI:23692|CHEBI:36172|CHEBI:4501 chebi_ontology owl:Class CHEBI:77397 biolink:NamedThing 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile A nitrile that is 1,3-dihydro-2-benzofuran-5-carbonitrile in which one of the hydrogens at position 1 is replaced by a p-fluorophenyl group, while the other is replaced by a 3-(dimethylamino)propyl group. tmp52fbn6jp_chebi_relaxed.owl 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile 0 C20H21FN2O InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 WSEQXVZVJXJVFP-UHFFFAOYSA-N 324.39190 324.16379 CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 LINCS:LSM-1585|KEGG:D07704|CAS:59729-33-8|KEGG:C07572 chebi_ontology owl:Class CHEBI:116500 biolink:NamedThing [5-(2,5-dimethoxyphenyl)-3-isoxazolyl]-(4-morpholinyl)methanone tmp52fbn6jp_chebi_relaxed.owl 0 C16H18N2O5 InChI=1S/C16H18N2O5/c1-20-11-3-4-14(21-2)12(9-11)15-10-13(17-23-15)16(19)18-5-7-22-8-6-18/h3-4,9-10H,5-8H2,1-2H3 OSFVMCCUSVCQRH-UHFFFAOYSA-N 318.325 318.12157 COC1=CC(=C(C=C1)OC)C2=CC(=NO2)C(=O)N3CCOCC3 LINCS:LSM-27955 chebi_ontology owl:Class CHEBI:149913 biolink:NamedThing 2-[5-[(Z)-[1-(4-Tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid tmp52fbn6jp_chebi_relaxed.owl 0 C31H26N2O4 InChI=1S/C31H26N2O4/c1-31(2,3)21-13-15-22(16-14-21)33-29(34)26(28(32-33)20-9-5-4-6-10-20)19-23-17-18-27(37-23)24-11-7-8-12-25(24)30(35)36/h4-19H,1-3H3,(H,35,36)/b26-19- XWFZHLYIOFAQRH-XHPQRKPJSA-N 490.559 490.18926 C1=CC=CC(=C1C(=O)O)C=2OC(=CC2)/C=C/3\C(N(N=C3C4=CC=CC=C4)C5=CC=C(C=C5)C(C)(C)C)=O chebi_ontology owl:Class CHEBI:78802 biolink:NamedThing diarylheptanoid A family of plant metabolites with a common 1,7-diphenylheptane structural skeleton, carrying various substituents. They are mainly distributed in the roots, rhizomes and bark of Alpinia, Zingiber, Curcuma and Alnus species. tmp52fbn6jp_chebi_relaxed.owl diarylheptanoids|diphenylheptanoid|diphenylheptanoids chebi_ontology owl:Class CHEBI:103677 biolink:NamedThing N-[(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]-4-pyridinecarboxamide tmp52fbn6jp_chebi_relaxed.owl 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-/m0/s1 UGHRLCJQQBYBPV-JYEBCORGSA-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-15021 chebi_ontology owl:Class CHEBI:126249 biolink:NamedThing (3aR,4R,9bS)-8-(1-cyclohexenyl)-N-(2,5-difluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C26H29F2N3O2 InChI=1S/C26H29F2N3O2/c1-30-23-10-7-17(16-5-3-2-4-6-16)13-20(23)25-19(24(30)15-32)11-12-31(25)26(33)29-22-14-18(27)8-9-21(22)28/h5,7-10,13-14,19,24-25,32H,2-4,6,11-12,15H2,1H3,(H,29,33)/t19-,24-,25-/m0/s1 PCTMECUMRLYFMY-LQGLAIQGSA-N 453.525 453.22278 CN1[C@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CCCCC4)C(=O)NC5=C(C=CC(=C5)F)F)CO LINCS:LSM-37815 chebi_ontology owl:Class CHEBI:146742 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-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]-4-[(2R,3S,4S,5S,6R)-3,5-bis[[(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-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 tmp52fbn6jp_chebi_relaxed.owl Fuc(a1-3)[Gal(b1-4)]GlcNAc(b1-2)[Fuc(a1-3)[Gal(b1-4)]GlcNAc(b1-4)]Man(a1-3)[GlcNAc(b1-2)Man(a1-6)][GlcNAc(b1-4)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]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)-[6-deoxy-alpha-L-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)-[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|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][a1221m-1a_1-5][a2112h-1b_1-5]/1-2-3-4-2-5-6-2-5-6-2-4-2-5/a4-b1_a6-n1_b4-c1_c3-d1_c4-k1_c6-l1_d2-e1_d4-h1_e3-f1_e4-g1_h3-i1_h4-j1_l2-m1 0 C96H160N6O68 InChI=1S/C96H160N6O68/c1-21-47(118)59(130)65(136)89(146-21)144-19-39-74(57(128)41(83(143)149-39)97-24(4)112)161-86-44(100-27(7)115)58(129)72(35(15-108)155-86)162-94-71(142)80(77(163-84-42(98-25(5)113)55(126)50(121)30(10-103)150-84)40(159-94)20-145-95-81(64(135)54(125)34(14-107)154-95)169-85-43(99-26(6)114)56(127)51(122)31(11-104)151-85)168-96-82(170-88-46(102-29(9)117)79(167-91-67(138)61(132)49(120)23(3)148-91)76(38(18-111)157-88)165-93-69(140)63(134)53(124)33(13-106)153-93)70(141)73(36(16-109)158-96)160-87-45(101-28(8)116)78(166-90-66(137)60(131)48(119)22(2)147-90)75(37(17-110)156-87)164-92-68(139)62(133)52(123)32(12-105)152-92/h21-23,30-96,103-111,118-143H,10-20H2,1-9H3,(H,97,112)(H,98,113)(H,99,114)(H,100,115)(H,101,116)(H,102,117)/t21-,22-,23-,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+/m0/s1 YAUONJHNIDCOKG-UIPNCMSZSA-N 2486.310 2484.92464 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](O)[C@H]7NC(=O)C)CO)CO)[C@H]8O[C@@H]([C@@H](O[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]%11O[C@H]([C@@H](O)[C@@H](O)[C@@H]%11O)C)[C@H]9NC(=O)C)CO)[C@H](O)[C@@H]8O[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]%14O[C@H]([C@@H](O)[C@@H](O)[C@@H]%14O)C)[C@H]%12NC(=O)C)CO)CO GlyTouCan:G04751SB|GlyGen:G04751SB chebi_ontology owl:Class CHEBI:7683 biolink:NamedThing O-ethyl O-(5-methyl-4-nitrophenyl) N-(1-methylpropyl)phosphoramidothioate tmp52fbn6jp_chebi_relaxed.owl O-Ethyl-O-(5-methyl-4-nitrophenyl)(1-methylpropyl)phosphoramidothioate 0 C13H21N2O4PS InChI=1S/C13H21N2O4PS/c1-5-11(4)14-20(21,18-6-2)19-12-7-8-13(15(16)17)10(3)9-12/h7-9,11H,5-6H2,1-4H3,(H,14,21) QTPNBILFQRXLNR-UHFFFAOYSA-N 332.357 332.09597 CCOP(=S)(NC(C)CC)Oc1ccc(c(C)c1)[N+]([O-])=O KEGG:C11023 chebi_ontology owl:Class CHEBI:37512 biolink:NamedThing organic thiophosphate tmp52fbn6jp_chebi_relaxed.owl organic thiophosphates chebi_ontology owl:Class CHEBI:126292 biolink:NamedThing [(3aR,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(4-oxanyl)methanone tmp52fbn6jp_chebi_relaxed.owl 0 C25H29FN2O3 InChI=1S/C25H29FN2O3/c1-27-22-6-5-18(17-3-2-4-19(26)13-17)14-21(22)24-20(23(27)15-29)7-10-28(24)25(30)16-8-11-31-12-9-16/h2-6,13-14,16,20,23-24,29H,7-12,15H2,1H3/t20-,23+,24-/m0/s1 CQFOTEJANFUFPP-ZTCOLXNVSA-N 424.509 424.21622 CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CC(=CC=C4)F)C(=O)C5CCOCC5)CO LINCS:LSM-37858 chebi_ontology owl:Class CHEBI:48786 biolink:NamedThing (2S)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile tmp52fbn6jp_chebi_relaxed.owl DG-420314|(2S)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile|2-CHLORO-4-ETHYLAMINO-6-(S(-)-2'-CYANO-4-BUTYLAMINO)-1,3,5-TRIAZINE 0 C10H15ClN6 InChI=1S/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)/t10-/m0/s1 IUCVBFHDSFSEIK-JTQLQIEISA-N 254.71924 254.10467 CCNc1nc(Cl)nc(N[C@@](C)(CC)C#N)n1 DrugBank:DB07551|PDBeChem:CEB CHEBI:30267|CHEBI:48785 chebi_ontology owl:Class CHEBI:30265 biolink:NamedThing 2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile tmp52fbn6jp_chebi_relaxed.owl 2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile 0 C10H15ClN6 InChI=1S/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17) IUCVBFHDSFSEIK-UHFFFAOYSA-N 254.71924 254.10467 CCNc1nc(Cl)nc(NC(C)(CC)C#N)n1 Beilstein:617495 chebi_ontology owl:Class CHEBI:107197 biolink:NamedThing 3-(4-methoxyphenyl)-N-[[[oxo(pyridin-4-yl)methyl]hydrazo]-sulfanylidenemethyl]-1-phenyl-4-pyrazolecarboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C24H20N6O3S InChI=1S/C24H20N6O3S/c1-33-19-9-7-16(8-10-19)21-20(15-30(29-21)18-5-3-2-4-6-18)23(32)26-24(34)28-27-22(31)17-11-13-25-14-12-17/h2-15H,1H3,(H,27,31)(H2,26,28,32,34) OXZNJZJIVRAPKM-UHFFFAOYSA-N 472.521 472.13176 COC1=CC=C(C=C1)C2=NN(C=C2C(=O)NC(=S)NNC(=O)C3=CC=NC=C3)C4=CC=CC=C4 LINCS:LSM-18551 chebi_ontology owl:Class CHEBI:140389 biolink:NamedThing (7R,14S)-dihydroxy-(8E,10E,12Z,16Z,19Z)-docosapentaenoate A docosanoid anion that is the conjugate base of (7R,14S)-dihydroxy-(8E,10E,12Z,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl (7R,8E,10E,12Z,14S,16Z,19Z)-7,14-dihydroxydocosapentaenoate|MaR1n-3 DPA(1-)|7(R),14(S)-dihydroxy-omega3-docosapentaenoate|(7R,8E,10E,12Z,14S,16Z,19Z)-7,14-dihydroxydocosa-8,10,12,16,19-pentaenoate -1 C22H33O4 InChI=1S/C22H34O4/c1-2-3-4-5-6-10-15-20(23)16-11-7-8-12-17-21(24)18-13-9-14-19-22(25)26/h3-4,6-8,10-12,16-17,20-21,23-24H,2,5,9,13-15,18-19H2,1H3,(H,25,26)/p-1/b4-3-,8-7+,10-6-,16-11-,17-12+/t20-,21-/m0/s1 QWOUVGWCGKEVEB-NEVPTXAHSA-M 361.496 361.23843 C(=C/[C@H](C/C=C\C/C=C\CC)O)/C=C/C=C/[C@@H](CCCCCC([O-])=O)O 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. tmp52fbn6jp_chebi_relaxed.owl 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:81947 biolink:NamedThing terbumeton A diamino-1,3,5-triazine that is N-tert-butyl-N'-ethyl-1,3,5-triazine-2,4-diamine substituted by a methoxy group at position 6. It is an agrochemical used as a herbicide. tmp52fbn6jp_chebi_relaxed.owl 2-(tert-butylamino)-4-(ethylamino)-6-methoxy-s--triazine|N-tert-butyl-N'-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine|terbuthylon|N(2)-tert-butyl-N(4)-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine|N-(1,1-dimethylethyl)-N'-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine 0 C10H19N5O InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) BCQMBFHBDZVHKU-UHFFFAOYSA-N 225.29080 225.15896 CCNc1nc(NC(C)(C)C)nc(OC)n1 PMID:16674993|PMID:24607694|KEGG:C18768|Reaxys:520400|PMID:25365583|Patent:EA003143|Pesticides:terbumeton|PPDB:622|CAS:33693-04-8 chebi_ontology owl:Class CHEBI:38177 biolink:NamedThing methoxy-1,3,5-triazine Any member of the class of 1,3,5-triazines substituted by at least one methoxy group. tmp52fbn6jp_chebi_relaxed.owl methoxy-1,3,5-triazines chebi_ontology owl:Class CHEBI:158241 biolink:NamedThing Ala-His-Val tmp52fbn6jp_chebi_relaxed.owl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid 0 C14H23N5O4 InChI=1S/C14H23N5O4/c1-7(2)11(14(22)23)19-13(21)10(18-12(20)8(3)15)4-9-5-16-6-17-9/h5-8,10-11H,4,15H2,1-3H3,(H,16,17)(H,18,20)(H,19,21)(H,22,23)/t8-,10-,11-/m0/s1 HJGZVLLLBJLXFC-LSJOCFKGSA-N 325.369 325.17500 O=C(N[C@@H](C(C)C)C(O)=O)[C@@H](NC(=O)[C@@H](N)C)CC=1NC=NC1 chebi_ontology owl:Class CHEBI:91381 biolink:NamedThing carbamic acid [(3R,5S,6R,7S,10S,11S)-6-hydroxy-5,11,21-trimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] ester tmp52fbn6jp_chebi_relaxed.owl 0 C29H40N2O9 InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/t15-,17+,22+,23+,24-,26+/m1/s1 QTQAWLPCGQOSGP-UPLAMSTMSA-N 560.637 560.27338 C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC LINCS:LSM-1108 chebi_ontology owl:Class CHEBI:122645 biolink:NamedThing 1-(2-methoxyphenyl)-3-[(4S,7R,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]urea tmp52fbn6jp_chebi_relaxed.owl 0 C25H34N4O5 InChI=1S/C25H34N4O5/c1-16-13-26-17(2)15-34-21-11-10-18(12-19(21)24(30)29(3)14-23(16)33-5)27-25(31)28-20-8-6-7-9-22(20)32-4/h6-12,16-17,23,26H,13-15H2,1-5H3,(H2,27,28,31)/t16-,17+,23+/m1/s1 DUFFUDYVDPDMOF-DGGJZMOXSA-N 470.562 470.25292 C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C LINCS:LSM-34088 chebi_ontology owl:Class CHEBI:98187 biolink:NamedThing LSM-9566 tmp52fbn6jp_chebi_relaxed.owl 0 C29H35N3O5 InChI=1S/C29H35N3O5/c1-31-19-26-25(35-3)13-12-23(37-26)14-15-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23+,25+,26-/m1/s1 DIIJYNJFSHJSFY-MFYWSIJSSA-N 505.606 505.25767 CN1C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC LINCS:LSM-9566 chebi_ontology owl:Class CHEBI:108737 biolink:NamedThing 1-cyclohexyl-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea tmp52fbn6jp_chebi_relaxed.owl 0 C23H36N4O4 InChI=1S/C23H36N4O4/c1-15-13-27(16(2)14-28)22(29)18-10-7-11-19(21(18)31-20(15)12-24-3)26-23(30)25-17-8-5-4-6-9-17/h7,10-11,15-17,20,24,28H,4-6,8-9,12-14H2,1-3H3,(H2,25,26,30)/t15-,16-,20-/m1/s1 HFFGMDRCIAVIES-JXXFODFXSA-N 432.557 432.27366 C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CNC)[C@H](C)CO LINCS:LSM-20136 chebi_ontology owl:Class CHEBI:156300 biolink:NamedThing legioliulin A member of the class of isocoumarins that is 8-hydroxy-1H-isochromen-1-one substituted by a (1E,3E)-4-phenylbuta-1,3-dien-1-yl group at position 3. It is a fluorophore responsible for the blue-white autofluorescence in Legionella dumoffii. tmp52fbn6jp_chebi_relaxed.owl 8-hydroxy-3-[(1E,3E)-4-phenylbuta-1,3-dien-1-yl]-1H-isochromen-1-one|8-hydroxy-3-[(1E,3E)-4-phenyl-1,3-butadienyl]-1H-2-benzopyran-1-one|8-hydroxy-3-[(1E,3E)-4-phenylbuta-1,3-dien-1-yl]-1H-2-benzopyran-1-one 0 C19H14O3 InChI=1S/C19H14O3/c20-17-12-6-10-15-13-16(22-19(21)18(15)17)11-5-4-9-14-7-2-1-3-8-14/h1-13,20H/b9-4+,11-5+ IFFMOWIJJAFQJN-HINBXAKRSA-N 290.318 290.09429 OC1=C2C(=O)OC(\C=C\C=C\C3=CC=CC=C3)=CC2=CC=C1 PMID:23821465|PMID:15381093 chebi_ontology owl:Class CHEBI:38758 biolink:NamedThing isocoumarins tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:133783 biolink:NamedThing pyranonigrin H A member of the class of pyranopyrroles with formula C18H23NO5, originally isolated from Aspergillus niger. tmp52fbn6jp_chebi_relaxed.owl 3-hydroxy-7-(hydroxymethyl)-6-methyl-2-[(1E,3E)-nona-1,3-dien-1-yl]-6,7-dihydropyrano[2,3-c]pyrrole-4,5-dione 0 C18H23NO5 InChI=1S/C18H23NO5/c1-3-4-5-6-7-8-9-10-13-15(21)16(22)14-17(24-13)12(11-20)19(2)18(14)23/h7-10,12,20-21H,3-6,11H2,1-2H3/b8-7+,10-9+ BDMFEHJNZSYQCD-XBLVEGMJSA-N 333.380 333.15762 C1(C2=C(OC(=C1O)/C=C/C=C/CCCCC)C(N(C2=O)C)CO)=O PMID:26414728 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. tmp52fbn6jp_chebi_relaxed.owl Ballistic|Deltashield|Deltamethrin|Decis Options|(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarboxylate|Decis|(S)-alpha-cyano-3-phenoxybenzyl (1R)-cis-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylate|Scalibor|DeltaGard|(S)-alpha-cyano-3-phenoxybenzyl (1R,3R)-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylate|decamethrin|decamethrine|Cropro D-Sect|(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate 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 PMID:32651933|PMID:20839770|CAS:52918-63-5|Pesticides:deltamethrin|Reaxys:6746312|PMID:33035892|PMID:16310970|KEGG:C10985|HMDB:HMDB0041866|KEGG:D07785|PMID:33001569|PMID:12049274|VSDB:205|PMID:14563173|PMID:15088704|PMID:32596996|PMID:17507155|PMID:32249328|PMID:33069802|PMID:32799158|PMID:32914306|DrugBank:DB13600|PMID:32485514|Beilstein:6746312|PMID:21324359|PMID:33046642|Wikipedia:Deltamethrin|PMID:32876326|PMID:16169030|PPDB:205|PMID:32976580|PMID:32757256|PMID:21771693|PMID:12706396|Drug_Central:4378 chebi_ontology owl:Class CHEBI:172986 biolink:NamedThing 7alpha-hydroperoxy-cholesta-5,8-dien-3beta-ol tmp52fbn6jp_chebi_relaxed.owl (3S,7R,10S,13R,14R,17R)-7-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 0 C27H44O3 InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)30-29/h16-18,20-22,24,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,24-,26+,27-/m1/s1 XBWZCSLUWJGSEA-WYSYMYBOSA-N 416.646 416.32905 O(O)[C@H]1C=2[C@]3([C@@]([C@](CC3)([C@@H](CCCC(C)C)C)[H])(CCC2[C@@]4(C(=C1)C[C@@H](O)CC4)C)C)[H] Chemspider:10172510|LIPID_MAPS_instance:LMST01010357 chebi_ontology owl:Class CHEBI:179670 biolink:NamedThing 5-Methyl-6-hydroxyluteolinidin tmp52fbn6jp_chebi_relaxed.owl 2-(3,4-dihydroxyphenyl)-5-methoxy-4a,7-dihydrochromen-1-ium-6,7-diol +1 C16H15O6 InChI=1S/C16H14O6/c1-21-16-9-3-5-13(8-2-4-10(17)11(18)6-8)22-14(9)7-12(19)15(16)20/h2-7,9,12,19H,1H3,(H2-,17,18,20)/p+1 BPBQZNORPLQIOS-UHFFFAOYSA-O 303.289 303.08631 [O+]=1C=2C(C(OC)=C(O)C(O)C2)C=CC1C3=CC(O)=C(O)C=C3 Chemspider:24842485|LIPID_MAPS_instance:LMPK12010443 chebi_ontology owl:Class CHEBI:180928 biolink:NamedThing Delta(6)-prednisone A glucocorticoid that is prednisone in which a double bond is introduced at position 6. It is a metabolite of prednisone found in human urine. tmp52fbn6jp_chebi_relaxed.owl (1R,3aS,3bS,9aR,9bS,11aS)-1-hydroxy-1-(hydroxyacetyl)-9a,11a-dimethyl-2,3,3a,3b,9a,9b,11,11a-octahydro-1H-cyclopenta[a]phenanthrene-7,10-dione|17,21-dihydroxypregna-1,4,6-triene-3,11,20-trione 0 C21H24O5 InChI=1S/C21H24O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3-5,7,9,14-15,18,22,26H,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 GEGKXSCVRMKKIM-ZPOLXVRWSA-N 356.418 356.16237 [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)C=C[C@]12C PMID:25800201 chebi_ontology owl:Class CHEBI:24261 biolink:NamedThing glucocorticoid Glucocorticoids are a class of steroid hormones that regulate a variety of physiological processes, in particular control of the concentration of glucose in blood. tmp52fbn6jp_chebi_relaxed.owl glucocorticoids chebi_ontology owl:Class CHEBI:25604 biolink:NamedThing nucleotide-(amino alcohol)s tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:36976 biolink:NamedThing nucleotide A nucleotide is a nucleoside phosphate resulting from the condensation of the 3 or 5 hydroxy group of a nucleoside with phosphoric acid. tmp52fbn6jp_chebi_relaxed.owl nucleotides|Nucleotide Wikipedia:Nucleotide|KEGG:C00215 CHEBI:7656|CHEBI:13663|CHEBI:13215 chebi_ontology owl:Class CHEBI:53252 biolink:NamedThing poly(vinyl methyl ether) macromolecule A macromolecule composed of repeating methoxyethyl groups. tmp52fbn6jp_chebi_relaxed.owl Methyl vinyl ether homopolymer|Poly(methyl vinyl ether)|poly(vinylmethylether)|Poly(vinyl methyl ether)|PVME|poly(vinyl methyl ether)|polyvinylmethylether|Polyvinyl methyl ether|poly(1-methoxyethylene)|Methyl vinyl ether polymer|Vinyl methyl ether polymer 0 (C3H6O)n Beilstein:8676485|Beilstein:9546986|CAS:9003-09-2 chebi_ontology owl:Class CHEBI:53223 biolink:NamedThing poly(ether) macromolecule A macromolecule composed of units connected by ether (-O-) linkages. tmp52fbn6jp_chebi_relaxed.owl polyethers|poly(ether)|poly(ether)s|polyether chebi_ontology owl:Class CHEBI:178388 biolink:NamedThing 3,5,5-Trimethyl-1-hexanol tmp52fbn6jp_chebi_relaxed.owl 3,5,5-trimethylhexan-1-ol 0 C9H20O InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3 BODRLKRKPXBDBN-UHFFFAOYSA-N 144.258 144.15142 OCCC(CC(C)(C)C)C CAS:3452-97-9|LIPID_MAPS_instance:LMFA05000625|Chemspider:17881|HMDB:HMDB0031198 chebi_ontology owl:Class CHEBI:2571 biolink:NamedThing aliphatic alcohol An alcohol derived from an aliphatic compound. tmp52fbn6jp_chebi_relaxed.owl Aliphatic alcohol|an aliphatic alcohol|aliphatic alcohols 0 HOR 17.007 17.00274 O* KEGG:C02525 chebi_ontology owl:Class CHEBI:46515 biolink:NamedThing 9-beta-D-xylofuranosyladenine A purine nucleoside in which adenine is attached to xylofuranose via a beta-N(9)-glycosidic bond. tmp52fbn6jp_chebi_relaxed.owl 9-(beta-D-xylofuranosyl)-9H-purin-6-amine|xylosyladenine|adenine xyloside 0 C10H13N5O4 InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6+,7-,10-/m1/s1 OIRDTQYFTABQOQ-GAWUUDPSSA-N 267.242 267.09675 [C@@H]1(O[C@H]([C@@H]([C@H]1O)O)N2C=3C(=C(N=CN3)N)N=C2)CO PMID:29438107|PMID:5934802|PDBeChem:XYA|PMID:312136|PMID:728171|Reaxys:93030|CAS:524-69-6|PMID:6161693|PMID:307384|PMID:6270533|PMID:4284736 chebi_ontology owl:Class CHEBI:26394 biolink:NamedThing purine nucleoside tmp52fbn6jp_chebi_relaxed.owl purine nucleoside|purine nucleosides chebi_ontology owl:Class CHEBI:15622 biolink:NamedThing 2,3-diketogulonic acid A carbohydrate acid formally derived from gulonic acid by oxidation of the -OH groups at positions 2 and 3 to keto groups. tmp52fbn6jp_chebi_relaxed.owl (4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate|L-threo-(2,3)-Hexodiulosonsaeure|2,3-L-diketogulonic acid|(4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoic acid|diketo-L-gulonic acid|(4R,5S)-2,3-dioxo-4,5,6-trihydroxyhexanoic acid|(4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoate|2,3-diketo-L-gulonic acid|2,3-Diketo-L-gulonate|2,3-dioxo-2,3-dideoxy-L-gulonic acid|threo-2,3-Hexodiulosonic acid|L-threo-2,3-hexodiurosonic acid|L-threo-hexo-2,3-diulosonic acid 0 C6H8O7 InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2-,3+/m0/s1 GJQWCDSAOUMKSE-STHAYSLISA-N 192.12352 192.02700 OC[C@H](O)[C@@H](O)C(=O)C(=O)C(O)=O KEGG:C04575|CAS:3409-57-2|Reaxys:1711133|Beilstein:1711133|PMID:9506998 CHEBI:226|CHEBI:10900|CHEBI:18578|CHEBI:60793 chebi_ontology owl:Class CHEBI:84125 biolink:NamedThing globoside Gb4 A glycotetraosylceramide in which a linear beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->-4)-beta-D-Gal-(1->4)-beta-D-Glc tetrasaccharide unit is linked glycosidically to a (3R,4E)-3-hydroxy-2-(pentacosanoylamino)octadec-4-en-1-yl ceramide group. tmp52fbn6jp_chebi_relaxed.owl (15Z)-N-[(2S,3R,4E)-1-{[N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide|GalbetaNAcbeta3Galalpha4Galbeta4GlcbetaCer|(15Z)-N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide|globoside Gb4Cer(d18:1(4E)/24:1(15Z)) 0 C68H124N2O23 InChI=1S/C68H124N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(77)70-46(47(76)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-86-66-59(83)57(81)62(50(42-73)89-66)91-67-60(84)58(82)63(51(43-74)90-67)92-68-61(85)64(55(79)49(41-72)88-68)93-65-53(69-45(3)75)56(80)54(78)48(40-71)87-65/h18-19,36,38,46-51,53-68,71-74,76,78-85H,4-17,20-35,37,39-44H2,1-3H3,(H,69,75)(H,70,77)/b19-18-,38-36+/t46-,47+,48+,49+,50+,51+,53+,54-,55-,56+,57+,58+,59+,60+,61+,62+,63-,64-,65-,66+,67-,68+/m0/s1 WSOCRZVLWFROQD-NCMUZYOHSA-N 1337.71180 1336.85949 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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC PMID:24362891 chebi_ontology owl:Class CHEBI:18259 biolink:NamedThing N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide A glycotetraosylceramide having N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose as the tetrasaccharide component. tmp52fbn6jp_chebi_relaxed.owl VT2vp1 Receptor|Gb4 Globoside|Slt-iiv receptor|GalNAc-1->3-Gal-1->4-Gal-1->4-Glc-Cer|Gbose4Cer|beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer|Gb4Cer|Globoside I|GalNAcbeta1-3-Galalpha1-4Galbeta1-4Glcbeta1-1Cer|N-Acetyl-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide|N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide|N-acetyl-D-galactosaminyl-(1->3)-D-galactosyl-(1->4)-D-galactosyl-(1->4)-D-glucosylceramides|GbOse4Cer|Gb4 Globotetraosyl ceramide|beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer|Globotetraosyl ceramide|Globoside GL-4|N-Acetyl-D-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide|CTH/Gb4|globoside Gb4Cer (d18:1(4E))|(Gal)2 (GalNAc)1 (Glc)1 (Cer)1 0 C45H79N2O23R 1016.10840 1015.50736 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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O PMID:1528196|KEGG:G00094|PMID:7287743|PMID:21376640|PMID:1601891|CAS:11034-93-8|KEGG:C03272|PMID:7691279|PMID:3220436|PMID:8161226|PMID:1724444|PMID:21252262|PMID:4026313|PMID:15495792|PMID:15661151|PMID:2448252|PMID:7690848|PMID:2456994 CHEBI:12452|CHEBI:21513|CHEBI:5388|CHEBI:21508|CHEBI:24252|CHEBI:12557 chebi_ontology owl:Class CHEBI:127912 biolink:NamedThing (2S,3R)-2-(hydroxymethyl)-6-[1-oxo-2-(3-pyridinyl)ethyl]-3-phenyl-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-1-carboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C23H28N4O3 InChI=1S/C23H28N4O3/c1-16(2)25-22(30)27-19(13-28)21(18-8-4-3-5-9-18)23(27)14-26(15-23)20(29)11-17-7-6-10-24-12-17/h3-10,12,16,19,21,28H,11,13-15H2,1-2H3,(H,25,30)/t19-,21-/m1/s1 SIKHWUIDTFHNIZ-TZIWHRDSSA-N 408.494 408.21614 CC(C)NC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)CC3=CN=CC=C3)C4=CC=CC=C4)CO LINCS:LSM-39468 chebi_ontology owl:Class CHEBI:36611 biolink:NamedThing fenchane A monoterpene that is bicyclo[2.2.1]heptane substituted by methy groups at positions 1, 3 and 3. tmp52fbn6jp_chebi_relaxed.owl fenchane|1,3,3-trimethylbicyclo[2.2.1]heptane 0 C10H18 InChI=1S/C10H18/c1-9(2)7-10(3)5-4-8(9)6-10/h8H,4-7H2,1-3H3 HINAOCRDJFBYGD-UHFFFAOYSA-N 138.24992 138.14085 CC1(C)CC2(C)CCC1C2 PMID:20734952|LIPID_MAPS_instance:LMPR0102120027|CAS:6248-88-0 chebi_ontology owl:Class CHEBI:35187 biolink:NamedThing monoterpene A C10 terpene. tmp52fbn6jp_chebi_relaxed.owl monoterpenes|monoterpenos|monoterpeno|Monoterpen chebi_ontology owl:Class CHEBI:26689 biolink:NamedThing singlet dioxygen A reactive oxygen species that is the lowest excited state of the dioxygen molecule. tmp52fbn6jp_chebi_relaxed.owl singlet molecular oxygen|(1)O2 0 O2 InChI=1S/O2/c1-2 MYMOFIZGZYHOMD-UHFFFAOYSA-N 31.99880 31.98983 O=O Gmelin:491|Reaxys:16514885|PMID:18264592|PMID:21883246|Drug_Central:4235|PMID:21735018|Reaxys:3587218|Wikipedia:Singlet_oxygen chebi_ontology owl:Class CHEBI:15379 biolink:NamedThing dioxygen tmp52fbn6jp_chebi_relaxed.owl molecular oxygen|E-948|OXYGEN MOLECULE|O2|Oxygen|[OO]|E948|dioxygene|Disauerstoff|dioxygen|E 948 0 O2 InChI=1S/O2/c1-2 MYMOFIZGZYHOMD-UHFFFAOYSA-N 31.99880 31.98983 O=O PMID:18638417|Gmelin:485|PMID:10906528|CAS:7782-44-7|PDBeChem:OXY|KEGG:D00003|HMDB:HMDB0001377|PMID:7710549|KEGG:C00007|MetaCyc:OXYGEN-MOLECULE|PMID:16977326|MolBase:750|Wikipedia:Oxygen|PMID:19840863|PMID:18210929|PMID:9463773 CHEBI:25366|CHEBI:13416|CHEBI:30491|CHEBI:44742|CHEBI:23833|CHEBI:7860|CHEBI:10745 chebi_ontology owl:Class CHEBI:51153 biolink:NamedThing phosphorus ylide A compound where a formally positive phosphorus atom is bound to a formally negative carbon atom. tmp52fbn6jp_chebi_relaxed.owl iluro de fosforo|phosphorus ylide|iluros de fosforo|ylure de phosphore chebi_ontology owl:Class CHEBI:51150 biolink:NamedThing ylide A compound in which an anionic site Y(-) is attached directly to a heteroatom X(+) (usually nitrogen, phosphorus or sulfur) carrying a formal positive charge. tmp52fbn6jp_chebi_relaxed.owl Ylid|ylure|ylides|ylures|iluro|iluros chebi_ontology owl:Class CHEBI:33151 biolink:NamedThing hexaphene tmp52fbn6jp_chebi_relaxed.owl hexaphene 0 C26H16 InChI=1S/C26H16/c1-2-7-19-13-24-16-26-22(14-23(24)12-18(19)6-1)10-9-21-11-17-5-3-4-8-20(17)15-25(21)26/h1-16H PKIFBGYEEVFWTJ-UHFFFAOYSA-N 328.40524 328.12520 c1ccc2cc3cc4c(ccc5cc6ccccc6cc45)cc3cc2c1 CAS:222-78-6|Beilstein:2282895 chebi_ontology owl:Class CHEBI:35296 biolink:NamedThing ortho-fused polycyclic arene tmp52fbn6jp_chebi_relaxed.owl ortho-fused polycyclic arenes chebi_ontology owl:Class CHEBI:103362 biolink:NamedThing 1-[[(3R,9R,10S)-16-[[anilino(oxo)methyl]amino]-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 tmp52fbn6jp_chebi_relaxed.owl 0 C33H49N5O6 InChI=1S/C33H49N5O6/c1-22(2)34-33(42)37(6)20-30-23(3)19-38(24(4)21-39)31(40)28-18-27(36-32(41)35-26-13-8-7-9-14-26)15-16-29(28)44-25(5)12-10-11-17-43-30/h7-9,13-16,18,22-25,30,39H,10-12,17,19-21H2,1-6H3,(H,34,42)(H2,35,36,41)/t23-,24-,25+,30-/m0/s1 YYAGCQUXHYGTOT-INVAMZEASA-N 611.773 611.36828 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)CN(C)C(=O)NC(C)C LINCS:LSM-14706 chebi_ontology owl:Class CHEBI:180696 biolink:NamedThing 20beta-dihydroprednisolone metabolite of prednisolone tmp52fbn6jp_chebi_relaxed.owl M-II in PMID 25800201|20beta-dihydro-PRED 0 C21H30O5 InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-18,22,24-26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,18+,19-,20-,21-/m0/s1 LCOVYWIXMAJCDS-LCGKLAOVSA-N 362.466 362.20932 O[C@]1([C@@]2([C@]([C@]3([C@]([C@@H](O)C2)([C@@]4(C(CC3)=CC(=O)C=C4)C)[H])[H])(CC1)[H])C)[C@H](O)CO PMID:25800201 chebi_ontology owl:Class CHEBI:138144 biolink:NamedThing 11,12,15-trihydroxy-(5Z,8Z,13E)-icosatrienoic acid A trihydroxyicosatrienoic acid that is (5Z,8Z,13E)-icosatrienoic acid in which the three hydroxy groups are located at positions 11, 12 and 15. tmp52fbn6jp_chebi_relaxed.owl (5Z,8Z,13E)-11,12,15-trihydroxyeicosatrienoic acid|(5Z,8Z,13E)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid|11,12,15-trihydroxy-(5Z,8Z,13E)-eicosatrienoic acid|11,12,15-THETA|(5Z,8Z,13E)-11,12,15-trihydroxyicosatrienoic acid 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+ PRMWQIVYOYCJQC-LTCHCNGXSA-N 354.482 354.24062 O=C(CCC/C=C\C/C=C\CC(C(/C=C/C(CCCCC)O)O)O)O PMID:18192225|PMID:23249676|PMID:19525377|PMID:18203841|PMID:21193584|PMID:19737933|PMID:12907422|PMID:9812980|PMID:12690037 chebi_ontology owl:Class CHEBI:95534 biolink:NamedThing (2R,3S)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one tmp52fbn6jp_chebi_relaxed.owl 0 C25H37N3O5 InChI=1S/C25H37N3O5/c1-17-13-28(18(2)16-29)25(31)22-11-21(6-5-19(3)30)12-26-24(22)33-23(17)15-27(4)14-20-7-9-32-10-8-20/h11-12,17-20,23,29-30H,7-10,13-16H2,1-4H3/t17-,18-,19-,23-/m0/s1 AEYCXANGZGGWKX-KGYLXKDPSA-N 459.579 459.27332 C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@H]1CN(C)CC3CCOCC3)[C@@H](C)CO LINCS:LSM-6913 chebi_ontology owl:Class CHEBI:178490 biolink:NamedThing DG(20:3n9/0:0/20:4n3) tmp52fbn6jp_chebi_relaxed.owl [(2S)-2-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate 0 C43H70O5 InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23-26,30,32,41,44H,3-4,6,8-10,12,14-16,21-22,27-29,31,33-40H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,25-23-,26-24-,32-30-/t41-/m0/s1 YXMWZICHGUQHKE-BLLDRTOQSA-N 667.028 666.52233 O(C(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)C[C@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC Chemspider:74854597|HMDB:HMDB0056247 chebi_ontology owl:Class CHEBI:23899 biolink:NamedThing icosanoid Any member of the group of signalling molecules arising from oxidation of the three C20 essential fatty acids (EFAs) icosapentaenoic acid (EPA), arachidonic acid (AA) and dihomo-gamma-linolenic acid (DGLA). tmp52fbn6jp_chebi_relaxed.owl eicosanoid|icosanoid|eicosanoids|icosanoids PMID:2657063|PMID:16107763|PMID:19160658|PMID:12697726|LIPID_MAPS_class:LMFA03|Wikipedia:Eicosanoid chebi_ontology owl:Class CHEBI:22743 biolink:NamedThing benzyl alcohols Compounds containing a phenylmethanol skeleton. tmp52fbn6jp_chebi_relaxed.owl benzylic alcohol|benzylic alcohols chebi_ontology owl:Class CHEBI:33854 biolink:NamedThing aromatic alcohol Any alcohol in which the alcoholic hydroxy group is attached to a carbon which is itself bonded to an aromatic ring. tmp52fbn6jp_chebi_relaxed.owl aryl alcohols|aryl alcohol|an aromatic alcohol|aromatic alcohols 0 HOR 17.007 17.00274 *O CHEBI:13818|CHEBI:22640|CHEBI:22620|CHEBI:2831 chebi_ontology owl:Class CHEBI:155477 biolink:NamedThing (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-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-6-(hydroxymethyl)oxane-3,4,5-triol tmp52fbn6jp_chebi_relaxed.owl Glc(a1-4)Glc(a1-4)Glc(b1-4)Glc|WURCS=2.0/3,4,3/[a2122h-1x_1-5][a2122h-1b_1-5][a2122h-1a_1-5]/1-2-3-3/a4-b1_b4-c1_c4-d1|alpha-D-gluco-hexopyranosyl-(1->4)-alpha-D-gluco-hexopyranosyl-(1->4)-beta-D-gluco-hexopyranosyl-(1->4)-D-gluco-hexopyranose 0 C24H42O21 InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/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 LUEWUZLMQUOBSB-RIBCIPCWSA-N 666.579 666.22186 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(O[C@@H]2CO)O)[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO GlyGen:G98531ST|GlyTouCan:G98531ST chebi_ontology owl:Class CHEBI:77428 biolink:NamedThing nitroflurbiprofen A carboxylic ester obtained by formal condensation of the carboxy group of flurbiprofen with the free hydroxy group of 4-(nitrooxy)butanol. It is a non-steroidal anti-inflammatory agent showing inhibitory effects against the cyclooxygenases COX1 and COX2. tmp52fbn6jp_chebi_relaxed.owl Nitroxybutyl flurbiprofen|4-(Nitrooxy)butyl 2-fluoro-alpha-methyl-(1,1'-biphenyl)-4-acetate|Flurbinitroxybutylester|4-(nitrooxy)butyl 2-(2-fluorobiphenyl-4-yl)propanoate 0 C19H20FNO5 InChI=1S/C19H20FNO5/c1-14(19(22)25-11-5-6-12-26-21(23)24)16-9-10-17(18(20)13-16)15-7-3-2-4-8-15/h2-4,7-10,13-14H,5-6,11-12H2,1H3 DLWSRGHNJVLJAH-UHFFFAOYSA-N 361.365 361.13255 C=1C=C(C=CC1)C2=C(F)C=C(C(C(=O)OCCCCO[N+](=O)[O-])C)C=C2 PMID:7495106|PMID:15470334|PMID:17258737|PMID:14729123|CAS:158836-71-6|PMID:18631321|PMID:9203938|PMID:17482436|HMDB:HMDB0255648|Reaxys:8433798|PMID:7545516|PMID:15202730|PMID:18465650|PMID:8528547|PMID:12835894|PMID:16491094|PMID:8982652|PMID:9974120|PMID:9530274|PMID:8938015|PMID:17122968|PMID:9343749|PMID:11746392 chebi_ontology owl:Class CHEBI:102363 biolink:NamedThing [(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone tmp52fbn6jp_chebi_relaxed.owl 0 C34H36N4O3S InChI=1S/C34H36N4O3S/c1-34(2,3)42(41)38-22-28-20-29(33(40)37-17-13-23-7-4-5-8-27(23)21-37)36-32(31(28)30(38)14-18-39)26-10-6-9-25(19-26)24-11-15-35-16-12-24/h4-12,15-16,19-20,30,39H,13-14,17-18,21-22H2,1-3H3/t30-,42-/m1/s1 HAAGBLBLWADVDZ-SBEKKQRLSA-N 580.742 580.25081 CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=NC=C4)C(=O)N5CCC6=CC=CC=C6C5 LINCS:LSM-13715 chebi_ontology owl:Class CHEBI:154900 biolink:NamedThing (2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6S)-2-[[(2S,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]oxymethyl]-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-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid tmp52fbn6jp_chebi_relaxed.owl WURCS=2.0/7,11,10/[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_2*NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O][a2112h-1b_1-5]/1-2-3-4-2-5-6-4-2-7-6/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e4-f1_f6-g2_h2-i1_i4-j1_j3-k2 0 C86H143N7O62 InChI=1S/C86H143N7O62/c1-22(104)87-29(10-94)49(116)65(34(115)13-97)146-76-46(91-26(5)108)59(126)67(39(18-102)141-76)148-79-63(130)71(150-82-74(62(129)53(120)36(15-99)140-82)152-78-47(92-27(6)109)58(125)66(38(17-101)142-78)147-75-45(90-25(4)107)57(124)54(121)42(144-75)21-137-85(83(132)133)8-30(111)43(88-23(2)105)69(153-85)50(117)32(113)11-95)56(123)41(145-79)20-136-81-73(61(128)52(119)35(14-98)139-81)151-77-48(93-28(7)110)60(127)68(40(19-103)143-77)149-80-64(131)72(55(122)37(16-100)138-80)155-86(84(134)135)9-31(112)44(89-24(3)106)70(154-86)51(118)33(114)12-96/h29-82,94-103,111-131H,8-21H2,1-7H3,(H,87,104)(H,88,105)(H,89,106)(H,90,107)(H,91,108)(H,92,109)(H,93,110)(H,132,133)(H,134,135)/t29-,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+,85+,86-/m0/s1 URITWWSQIBUKRX-HJEQDNGGSA-N 2267.077 2265.82520 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]1O)CO[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@]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](O)[C@H]4NC(=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]9NC(=O)C)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 GlyGen:G87656FV|GlyTouCan:G87656FV chebi_ontology owl:Class CHEBI:140956 biolink:NamedThing fatty acid 20:4-omega-6 tmp52fbn6jp_chebi_relaxed.owl FA(20:4-w6)|FA 20:4-w6 0 C20H32O2 45.017 304.24023 C(=O)(O)* chebi_ontology owl:Class CHEBI:35366 biolink:NamedThing fatty acid Any aliphatic monocarboxylic acid derived from or contained in esterified form in an animal or vegetable fat, oil or wax. Natural fatty acids commonly have a chain of 4 to 28 carbons (usually unbranched and even-numbered), which may be saturated or unsaturated. By extension, the term is sometimes used to embrace all acyclic aliphatic carboxylic acids. tmp52fbn6jp_chebi_relaxed.owl acide gras|fatty acids|acidos grasos|acides gras|Fettsaeuren|Fettsaeure|Fatty acid|acido graso 0 CHO2R 45.01740 44.99765 OC([*])=O PMID:14300208|PMID:14287444|PMID:14328676|KEGG:C00162|Wikipedia:Fatty_acid CHEBI:24024|CHEBI:13633|CHEBI:4984 chebi_ontology owl:Class CHEBI:85145 biolink:NamedThing (2S)-eriodictyol 7-O-(6''-O-galloyl)-beta-D-glucopyranoside A monosaccharide derivative that is eriodictyol attached to a (6''-O-galloyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. tmp52fbn6jp_chebi_relaxed.owl (2S)-5,7,3',4'-Tetrahydroxyflavanone 7-(6-galloylglucoside)|2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside 0 C28H26O15 InChI=1S/C28H26O15/c29-13-2-1-10(3-14(13)30)19-8-16(32)22-15(31)6-12(7-20(22)42-19)41-28-26(38)25(37)24(36)21(43-28)9-40-27(39)11-4-17(33)23(35)18(34)5-11/h1-7,19,21,24-26,28-31,33-38H,8-9H2/t19-,21+,24+,25-,26+,28+/m0/s1 SHPCBRSOJXQRDY-RKLFNRSMSA-N 602.49700 602.12717 O[C@H]1[C@H](O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)c(O)c2)[C@@H]1O Reaxys:9245550|KNApSAcK:C00014340 chebi_ontology owl:Class CHEBI:48024 biolink:NamedThing 3'-hydroxyflavanones Any hydroxyflavanone with a hydroxy substituent at position 3' of the phenyl ring. tmp52fbn6jp_chebi_relaxed.owl MetaCyc:3-Hydroxy-Flavanones chebi_ontology owl:Class CHEBI:140368 biolink:NamedThing PI(18:0/20:3) tmp52fbn6jp_chebi_relaxed.owl phosphatidylinositol 18:0/20:3|phosphatidylinositol(18:0/20:3)|PI 18:0/20:3 0 C47H85O13P 388.219 888.57278 [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:140362 biolink:NamedThing phosphatidylinositol 38:3 tmp52fbn6jp_chebi_relaxed.owl phosphatidylinositol(38:3)|PI 38:3|PI(38:3) 0 C47H85O13P 388.219 888.57278 [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:136600 biolink:NamedThing 17alpha-ethynylestradiol 3-sulfate A steroid sulfate that is 17alpha-ethynylestradiol in which the phenolic hydrogen at position 3 has been replaced by a sulfo group. tmp52fbn6jp_chebi_relaxed.owl (17alpha)-17-hydroxy-19-norpregna-1,3,5(10)-trien-20-yn-3-yl hydrogen sulfate|Ethinyl estradiol sulfonate|17alpha-ethynylestradiol sulfate|Ethinylestradiol-3-sulfate|17alpha-ethinylestradiol 3-sulfate|Ethynylestradiol sulphate|Ethinyl estradiol sulfate 0 C20H24O5S InChI=1S/C20H24O5S/c1-3-20(21)11-9-18-17-6-4-13-12-14(25-26(22,23)24)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21H,4,6,8-11H2,2H3,(H,22,23,24)/t16-,17-,18+,19+,20+/m1/s1 WLGIWVFFGMPRLM-SLHNCBLASA-N 376.468 376.13445 C1=C(OS(O)(=O)=O)C=CC2=C1CC[C@]3([C@@]4(CC[C@]([C@]4(CC[C@@]32[H])C)(C#C)O)[H])[H] PMID:970000|PMID:6542284|PMID:3604471|PMID:6846427|PMID:6372333|PMID:952138|PMID:2440199|PMID:3937371|PMID:976204|PMID:1189753|CAS:24560-70-1|PMID:2515123|PMID:515140|PMID:3126615|PMID:3937370|PMID:3937373|PMID:27662529|PMID:367192|Reaxys:5632104|PMID:380227|PMID:1015003|PMID:1007679|PMID:3937372 chebi_ontology owl:Class CHEBI:35343 biolink:NamedThing 17beta-hydroxy steroid A 17-hydroxy steroid in which the hydroxy group at position 17 has a beta-configuration. tmp52fbn6jp_chebi_relaxed.owl 17beta-hydroxysteroid|17beta-hydroxysteroids|17beta-hydroxy steroid|17beta-hydroxy steroids 0 C18H29OR 261.423 261.22184 CC12CCC3C(CCC4CCCCC34[*])C1CC[C@@H]2O MetaCyc:17-beta-Hydroxysteroids|KEGG:C03051 CHEBI:794|CHEBI:19176 chebi_ontology owl:Class CHEBI:161922 biolink:NamedThing Phe-Trp-Ile tmp52fbn6jp_chebi_relaxed.owl (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid 0 C26H32N4O4 InChI=1S/C26H32N4O4/c1-3-16(2)23(26(33)34)30-25(32)22(14-18-15-28-21-12-8-7-11-19(18)21)29-24(31)20(27)13-17-9-5-4-6-10-17/h4-12,15-16,20,22-23,28H,3,13-14,27H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)/t16-,20-,22-,23-/m0/s1 YCEWAVIRWNGGSS-NQCBNZPSSA-N 464.566 464.24236 O=C(N[C@@H]([C@H](CC)C)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)CC=2C=3C(NC2)=CC=CC3 chebi_ontology owl:Class CHEBI:142619 biolink:NamedThing 4-amino-5-hydroxy-3-all-trans-hexaprenylbenzoate tmp52fbn6jp_chebi_relaxed.owl 4-amino-5-hydroxy-3-all-trans-hexaprenylbenzoate -1 C37H54NO3 InChI=1S/C37H55NO3/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(39)36(33)38/h13,15,17,19,21,23,25-26,39H,8-12,14,16,18,20,22,24,38H2,1-7H3,(H,40,41)/p-1/b28-15+,29-17+,30-19+,31-21+,32-23+ RDJHHAKRFMKPKL-IRVXXIIISA-M 560.831 560.41092 C(C\C(=C\CC\C(=C\CC\C(=C\CC\C(=C\CC1=CC(=CC(=C1N)O)C([O-])=O)\C)\C)\C)\C)/C=C(/CCC=C(C)C)\C PMID:26260787|PMID:21944752|MetaCyc:CPD-15191 chebi_ontology owl:Class CHEBI:44843 biolink:NamedThing 1,2-DIACYL-SN-GLYCERO-3-PHOSHOCHOLINE tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:68929 biolink:NamedThing yadanziolide U A quassinoid that is picras-3-ene substituted by hydroxy groups at positions 1, 11, 12 and 15, oxo groups at positions 2 and 16 and a beta-D-glucopyranosyloxy residue at position 21. It has been isolated from he ethanol extract of the stem of Brucea mollis. tmp52fbn6jp_chebi_relaxed.owl (1beta,11beta,12alpha,15beta)-1,11,12,15-tetrahydroxy-2,16-dioxopicras-3-en-21-yl beta-D-glucopyranoside 0 C26H38O13 InChI=1S/C26H38O13/c1-8-4-11(28)22(35)25(2)10(8)5-13-26(3)14(17(31)23(36)39-13)9(15(29)19(33)21(25)26)7-37-24-20(34)18(32)16(30)12(6-27)38-24/h4,9-10,12-22,24,27,29-35H,5-7H2,1-3H3/t9-,10+,12-,13-,14-,15-,16-,17-,18+,19+,20-,21-,22-,24-,25+,26+/m1/s1 KVWPYBHSCXLTPN-VYEXMLHNSA-N 558.57210 558.23124 CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@H]3[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]2[C@@]13C PMID:22070654|Reaxys:22123618 chebi_ontology owl:Class CHEBI:89901 biolink:NamedThing N-Acetylaminooctanoic acid tmp52fbn6jp_chebi_relaxed.owl 2-[(1-hydroxyethylidene)amino]octanoic acid 0 C10H19NO3 InChI=1S/C10H19NO3/c1-3-4-5-6-7-9(10(13)14)11-8(2)12/h9H,3-7H2,1-2H3,(H,11,12)(H,13,14) JJGNMSOJTSABGA-UHFFFAOYSA-N 201.263 201.13649 CCCCCCC(N=C(C)O)C(O)=O PMID:2338430|HMDB:HMDB0059745 chebi_ontology owl:Class CHEBI:125333 biolink:NamedThing N-(4,5-dihydrothiazol-2-yl)-3-(4-phenylphenyl)-2-propenamide tmp52fbn6jp_chebi_relaxed.owl 0 C18H16N2OS InChI=1S/C18H16N2OS/c21-17(20-18-19-12-13-22-18)11-8-14-6-9-16(10-7-14)15-4-2-1-3-5-15/h1-11H,12-13H2,(H,19,20,21) DXSRNEOKADYVEY-UHFFFAOYSA-N 308.399 308.09833 C1CSC(=N1)NC(=O)C=CC2=CC=C(C=C2)C3=CC=CC=C3 LINCS:LSM-36805 chebi_ontology owl:Class CHEBI:79535 biolink:NamedThing 17beta-Hydroxy-2,17-dimethyl-5alpha-androst-1-en-3-one tmp52fbn6jp_chebi_relaxed.owl 0 C21H32O2 InChI=1S/C21H32O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h12,14-17,23H,5-11H2,1-4H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1 TVTSDURKYARCML-IYRCEVNGSA-N 316.47760 316.24023 CC1=C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@H]23)CC1=O KEGG:C15012 chebi_ontology owl:Class CHEBI:30513 biolink:NamedThing antimony atom tmp52fbn6jp_chebi_relaxed.owl Sb|Antimon|antimony|antimonio|stibium|antimoine|51Sb 0 Sb InChI=1S/Sb WATWJIUSRGPENY-UHFFFAOYSA-N 121.76000 120.90381 [Sb] WebElements:Sb chebi_ontology owl:Class CHEBI:33300 biolink:NamedThing pnictogen Any p-block element atom that is in group 15 of the periodic table: nitrogen, phosphorus, arsenic, antimony and bismuth. tmp52fbn6jp_chebi_relaxed.owl group V elements|pnictogene|pnictogenes|pnictogens|group 15 elements|nitrogenoides|nitrogenoideos chebi_ontology owl:Class CHEBI:84585 biolink:NamedThing vibrioferrin A tricarboxylic acid that is citric acid in which the pro-R carboxy group has been esterified with the primary hydroxy group of 2-hydroxy-1-{(2S)-1-[(2-hydroxyethyl)amino]-1-oxopropan-2-yl}-5-oxoproline. It is a siderophore isolated from bacteria closely associated or symbiotic with toxic, bloom-forming dinoflagellates. tmp52fbn6jp_chebi_relaxed.owl (2R)-2-[2-(2-{[(2S)-2-(2-carboxy-2-hydroxy-5-oxopyrrolidin-1-yl)propanoyl]amino}ethoxy)-2-oxoethyl]-2-hydroxysuccinic acid 0 C16H22N2O12 InChI=1S/C16H22N2O12/c1-8(18-9(19)2-3-16(18,29)14(26)27)12(23)17-4-5-30-11(22)7-15(28,13(24)25)6-10(20)21/h8,28-29H,2-7H2,1H3,(H,17,23)(H,20,21)(H,24,25)(H,26,27)/t8-,15+,16?/m0/s1 IGQXNKDXMPSELX-BIAKFKOBSA-N 434.35210 434.11727 C[C@H](N1C(=O)CCC1(O)C(O)=O)C(=O)NCCOC(=O)C[C@](O)(CC(O)=O)C(O)=O PMID:10553685|PMID:23772063|PMID:22092766|CAS:157568-17-7|Reaxys:8368063|PMID:17116982|PMID:19821595|PMID:22146715|PMID:14617658|PMID:7961600 chebi_ontology owl:Class CHEBI:48295 biolink:NamedThing alpha-methylserotonin tmp52fbn6jp_chebi_relaxed.owl 3-(2-aminopropyl)-1H-indol-5-ol|alpha-methyl-5-HT|alpha-methyl-5-hydroxytryptamine 0 C11H14N2O InChI=1S/C11H14N2O/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11/h2-3,5-7,13-14H,4,12H2,1H3 LYPCGXKCQDYTFV-UHFFFAOYSA-N 190.24174 190.11061 CC(N)Cc1c[nH]c2ccc(O)cc12 LINCS:LSM-36854|Beilstein:159423 chebi_ontology owl:Class CHEBI:27162 biolink:NamedThing tryptamines Tryptamine and its substitution derivatives. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:41313 biolink:NamedThing allyl {(1S)-1-[(5-{4-[(2,3-dihydro-1H-inden-2-ylamino)carbonyl]benzyl}-1,2,4-oxadiazol-3-yl)carbonyl]-3-pyrrolidin-3-ylpropyl}carbamate tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:75728 biolink:NamedThing 1-stearoyl-2-arachidonoyl-sn-glycerol A 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specifed as stearoyl and arachidonoyl respectively. tmp52fbn6jp_chebi_relaxed.owl DG(18:0/20:4omega6)|DAG(18:0/20:4)|DG(38:4)|(2S)-1-hydroxy-3-(stearoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate|Diacylglycerol(18:0/20:4)|1-Stearoyl-2-arachidonoylglycerol|DG(18:0/20:4(5Z,8Z,11Z,14Z)/0:0)[iso2]|(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate|DG(18:0/20:4(5Z,8Z,11Z,14Z)/0:0)|DG(18:0/20:4(omega-6)/0:0)|DAG(18:0/20:4omega6)|DG(18:0/20:4/0:0)[iso2]|Diacylglycerol(38:4)|1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol|DAG(38:4)|Diacylglycerol(18:0/20:4omega6)|DG(18:0/20:4) 0 C41H72O5 InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3/b13-11-,19-17-,24-22-,30-28-/t39-/m0/s1 NSXLMTYRMFVYNT-IUJDHQGTSA-N 645.00740 644.53798 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC LIPID_MAPS_instance:LMGL02010111|Reaxys:7755101|HMDB:HMDB0007170|CAS:65914-84-3 chebi_ontology owl:Class CHEBI:154450 biolink:NamedThing CID 91847882 tmp52fbn6jp_chebi_relaxed.owl 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->6)-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->6)-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-D-gluco-hexopyranose|WURCS=2.0/7,18,17/[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][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_f3-g2_h4-i1_i6-j2_k2-l1_k6-o1_l4-m1_m3-n2_o4-p1_p6-q2|NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-2)[NeuAc(a2-6)Gal(b1-4)GlcNAc(b1-4)]Man(a1-3)[NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-2)[NeuAc(a2-6)Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc 0 C140H228N10O102 InChI=1S/C140H228N10O102/c1-33-75(181)92(198)96(202)125(223-33)219-30-64-109(86(192)69(119(209)224-64)145-38(6)167)238-122-72(148-41(9)170)89(195)105(56(24-159)229-122)241-128-100(206)114(244-132-118(246-124-74(150-43(11)172)91(197)107(58(26-161)231-124)243-130-102(208)116(84(190)53(21-156)226-130)252-140(136(216)217)15-47(176)68(144-37(5)166)113(250-140)79(185)51(180)19-154)99(205)108(59(27-162)232-132)237-121-71(147-40(8)169)88(194)104(55(23-158)228-121)240-127-98(204)94(200)81(187)63(235-127)32-222-138(134(212)213)13-45(174)66(142-35(3)164)111(248-138)77(183)49(178)17-152)85(191)61(233-128)29-220-131-117(245-123-73(149-42(10)171)90(196)106(57(25-160)230-123)242-129-101(207)115(83(189)52(20-155)225-129)251-139(135(214)215)14-46(175)67(143-36(4)165)112(249-139)78(184)50(179)18-153)95(201)82(188)60(236-131)28-218-120-70(146-39(7)168)87(193)103(54(22-157)227-120)239-126-97(203)93(199)80(186)62(234-126)31-221-137(133(210)211)12-44(173)65(141-34(2)163)110(247-137)76(182)48(177)16-151/h33,44-132,151-162,173-209H,12-32H2,1-11H3,(H,141,163)(H,142,164)(H,143,165)(H,144,166)(H,145,167)(H,146,168)(H,147,169)(H,148,170)(H,149,171)(H,150,172)(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 UWCHOEPWYVPBQC-NNDMKTKVSA-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@H]3O)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)[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@]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]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(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@H]%17O)CO[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](O)[C@H]%16NC(=O)C)CO GlyGen:G82801WV|GlyTouCan:G82801WV chebi_ontology owl:Class CHEBI:130785 biolink:NamedThing [(2S,3S)-1-[(4-chlorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(3-pyridinyl)methanone tmp52fbn6jp_chebi_relaxed.owl 0 C25H24ClN3O2 InChI=1S/C25H24ClN3O2/c26-21-10-8-18(9-11-21)14-29-22(15-30)23(19-5-2-1-3-6-19)25(29)16-28(17-25)24(31)20-7-4-12-27-13-20/h1-13,22-23,30H,14-17H2/t22-,23+/m1/s1 HSSRQQLXJHDWBD-PKTZIBPZSA-N 433.931 433.15570 C1C2(CN1C(=O)C3=CN=CC=C3)[C@H]([C@H](N2CC4=CC=C(C=C4)Cl)CO)C5=CC=CC=C5 LINCS:LSM-42334 chebi_ontology owl:Class CHEBI:17371 biolink:NamedThing macrocin A macrolide antibiotic that is tylonolide having mono- and diglycosyl moieties attached to two of its hydroxy groups. tmp52fbn6jp_chebi_relaxed.owl Macrocin|Tylosin C|[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyloxy]-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2-O-methyl-beta-D-allopyranoside|3(sup C)-O-Demethyltylosin 0 C45H75NO17 InChI=1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/b14-13+,22-17+/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1 UFUYRGNJTFAODM-HQCAVAADSA-N 902.07350 901.50350 CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC KEGG:C00744|Reaxys:6468979|KNApSAcK:C00018716|Beilstein:6468979|Wikipedia:Macrocin|CAS:11049-15-3 CHEBI:25104|CHEBI:6626|CHEBI:14551 chebi_ontology owl:Class CHEBI:17478 biolink:NamedThing aldehyde A compound RC(=O)H, in which a carbonyl group is bonded to one hydrogen atom and to one R group. tmp52fbn6jp_chebi_relaxed.owl aldehyde|aldehidos|Aldehyde|Aldehyd|aldehydes|RC(=O)H|RCHO|an aldehyde|aldehido|aldehydum 0 CHOR 29.01800 29.00274 [H]C([*])=O KEGG:C00071 CHEBI:8750|CHEBI:13432|CHEBI:2554|CHEBI:13753|CHEBI:22291|CHEBI:13805|CHEBI:13806 chebi_ontology owl:Class CHEBI:29347 biolink:NamedThing monocarboxylic acid amide A carboxamide derived from a monocarboxylic acid. tmp52fbn6jp_chebi_relaxed.owl monocarboxylic acid amides 0 CNOR3 42.01680 41.99799 [*]N([*])C([*])=O CHEBI:22207|CHEBI:13211|CHEBI:6977|CHEBI:25383 chebi_ontology owl:Class CHEBI:149250 biolink:NamedThing alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-2-acetamido-2,3-dideoxy-beta-D-xylo-hexopyranose An amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-acetamideo-2,3-dideoxy-beta-D-xylo-hexopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. tmp52fbn6jp_chebi_relaxed.owl Fuc(a1-2)Gal(b1-4)3-deoxy-b-D-xylHexNAc|N-[(2R,3R,5R,6R)-5-[(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-2-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide|6-deoxy-alpha-L-galacto-hexopyranosyl-(1->2)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2,3-dideoxy-beta-D-xylo-hexopyranose|alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2,3-dideoxy-beta-D-xylo-hexopyranose|WURCS=2.0/3,3,2/[a2d12h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5][a1221m-1a_1-5]/1-2-3/a4-b1_b2-c1 0 C20H35NO14 InChI=1S/C20H35NO14/c1-6-12(25)14(27)16(29)19(31-6)35-17-15(28)13(26)11(5-23)34-20(17)33-9-3-8(21-7(2)24)18(30)32-10(9)4-22/h6,8-20,22-23,25-30H,3-5H2,1-2H3,(H,21,24)/t6-,8+,9+,10+,11+,12+,13-,14+,15-,16-,17+,18+,19-,20+/m0/s1 KBPSEATWYOGJKQ-ZLWXEJNASA-N 513.493 513.20575 O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)CO)[C@@H]3C[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O GlyGen:G32227EH|GlyTouCan:G32227EH chebi_ontology owl:Class CHEBI:165211 biolink:NamedThing Benzyl salicylate tmp52fbn6jp_chebi_relaxed.owl benzyl 2-hydroxybenzoate 0 C14H12O3 InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H2 ZCTQGTTXIYCGGC-UHFFFAOYSA-N 228.247 228.07864 O(CC1=CC=CC=C1)C(=O)C=2C(O)=CC=CC2 HMDB:HMDB0029818|CAS:118-58-1|Chemspider:8060 chebi_ontology owl:Class CHEBI:154622 biolink:NamedThing (3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-[[(2S,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]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol tmp52fbn6jp_chebi_relaxed.owl 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->6)-D-gluco-hexopyranose|WURCS=2.0/2,6,5/[a2122h-1x_1-5][a2122h-1a_1-5]/1-2-2-2-2-2/a6-b1_b4-c1_c4-d1_d6-e1_e4-f1|Glc(a1-4)Glc(a1-6)Glc(a1-4)Glc(a1-4)Glc(a1-6)Glc 0 C36H62O31 InChI=1S/C36H62O31/c37-1-7-13(41)17(45)23(51)34(60-7)65-28-8(2-38)62-33(26(54)19(28)47)58-6-12-15(43)18(46)24(52)35(64-12)66-30-10(4-40)63-36(27(55)21(30)49)67-29-9(3-39)61-32(25(53)20(29)48)57-5-11-14(42)16(44)22(50)31(56)59-11/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 OWXBNNKRIBULNB-NQHPHNMCSA-N 990.861 990.32751 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](O[C@@H]2CO)OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[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]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)[C@H](O)[C@H]5O)CO GlyGen:G89466VC|GlyTouCan:G89466VC chebi_ontology owl:Class CHEBI:51902 biolink:NamedThing C7-oxacyanine A C7 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. tmp52fbn6jp_chebi_relaxed.owl 3-ethyl-2-[7-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)hepta-1,3,5-trien-1-yl]-1,3-benzoxazol-3-ium iodide 0 C25H25IN2O2 InChI=1S/C25H25N2O2.HI/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1 UZLDSPSTABQEQP-UHFFFAOYSA-M 512.38270 512.09607 [I-].[H]C(=CC([H])=CC([H])=C1Oc2ccccc2N1CC)C=C([H])c1oc2ccccc2[n+]1CC chebi_ontology owl:Class CHEBI:37960 biolink:NamedThing cyanine dye Cyanine dyes are synthetic dyes with the general formula R2N[CH=CH]nCH=N(+)R2 <-> R2N(+)=CH[CH=CH]nNR2 (n is a small number) in which the nitrogen and part of the conjugated chain usually form part of a heterocyclic system, such as imidazole, pyridine, pyrrole, quinoline and thiazole. tmp52fbn6jp_chebi_relaxed.owl Cyaninfarbstoff|cyanine dyes|Zyaninfarbstoff chebi_ontology owl:Class CHEBI:119268 biolink:NamedThing LSM-30717 tmp52fbn6jp_chebi_relaxed.owl 0 C29H33FN2O5S InChI=1S/C29H33FN2O5S/c1-20-16-32(21(2)18-33)29(34)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-37-28(20)17-31(3)38(35,36)24-14-12-23(30)13-15-24/h4-15,20-21,28,33H,16-19H2,1-3H3/t20-,21+,28-/m1/s1 MCHUCWXKRNBTOC-PHVLTXCSSA-N 540.648 540.20942 C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO LINCS:LSM-30717 chebi_ontology owl:Class CHEBI:87716 biolink:NamedThing (-)-dihydroedulan II An organic heterobicyclic compound that is 3,4,4a,5,6,8a-hexahydro-2H-1-benzopyran substituted by methyl groups at positions 2, 5, 5 and 8a respectively. tmp52fbn6jp_chebi_relaxed.owl (2S,4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,5,6,8a-hexahydro-2H-1-benzopyran 0 C13H22O InChI=1S/C13H22O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,9-11H,6-8H2,1-4H3/t10-,11+,13-/m0/s1 IVTQSEFLDHBCDZ-LOWVWBTDSA-N 194.314 194.16707 [C@@]12(C(CC=C[C@@]2(O[C@H](CC1)C)C)(C)C)[H] CAS:41678-32-4|Reaxys:4800259 chebi_ontology owl:Class CHEBI:27171 biolink:NamedThing organic heterobicyclic compound tmp52fbn6jp_chebi_relaxed.owl heterobicyclic compounds|organic heterobicyclic compounds chebi_ontology owl:Class CHEBI:74325 biolink:NamedThing 2-[1-(p-chlorophenyl)ethyl]-4,6-dinitrophenol A member of the class of phenols that is 2,4-dinitrophenol which is substituted at position 6 by a 1-(p-chlorophenyl)ethyl group. A metaquinone-8 inhibitor. tmp52fbn6jp_chebi_relaxed.owl DNP-19|2-[1-(4-chlorophenyl)ethyl]-4,6-dinitrophenol 0 C14H11ClN2O5 InChI=1S/C14H11ClN2O5/c1-8(9-2-4-10(15)5-3-9)12-6-11(16(19)20)7-13(14(12)18)17(21)22/h2-8,18H,1H3 MOZUMFSUQQHSCO-UHFFFAOYSA-N 322.70100 322.03565 CC(c1ccc(Cl)cc1)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O PMID:8702865|PMID:11850430 chebi_ontology owl:Class CHEBI:155697 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-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-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-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)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 tmp52fbn6jp_chebi_relaxed.owl 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_2*NCC/3=O][a2112h-1b_1-5]/1-2-3-4-2-5-2-6-4-2-5/a4-b1_b4-c1_c3-d1_c6-i1_d2-e1_d4-g1_e4-f1_g4-h1_i2-j1_j4-k1|2-acetamido-2-deoxy-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)-[2-acetamido-2-deoxy-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)-2-acetamido-2-deoxy-D-gluco-hexopyranose|GalNAc(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-4)]Man(a1-3)[GalNAc(b1-4)GlcNAc(b1-2)Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc 0 C80H133N7O56 InChI=1S/C80H133N7O56/c1-19(98)81-37-51(112)61(30(12-92)124-70(37)122)135-73-40(84-22(4)101)55(116)65(34(16-96)129-73)140-78-60(121)67(48(109)36(134-78)18-123-79-68(57(118)47(108)29(11-91)128-79)142-75-42(86-24(6)103)52(113)62(31(13-93)131-75)136-71-38(82-20(2)99)49(110)44(105)26(8-88)125-71)141-80-69(143-76-43(87-25(7)104)53(114)63(32(14-94)132-76)137-72-39(83-21(3)100)50(111)45(106)27(9-89)126-72)59(120)66(35(17-97)133-80)138-74-41(85-23(5)102)54(115)64(33(15-95)130-74)139-77-58(119)56(117)46(107)28(10-90)127-77/h26-80,88-97,105-122H,8-18H2,1-7H3,(H,81,98)(H,82,99)(H,83,100)(H,84,101)(H,85,102)(H,86,103)(H,87,104)/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+,80-/m1/s1 JSDFVASEESRIAB-LUWNFPDQSA-N 2088.937 2087.77747 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]3O)CO)[C@H](O)[C@H]2NC(=O)C)CO)[C@H](O)[C@@H]1O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5NC(=O)C)CO)[C@H](O)[C@H]4NC(=O)C)CO)CO)[C@H]6[C@H](O)[C@H](O[C@@H](O[C@H]7[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]7CO)O[C@H]8[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]8CO)O)[C@H]6O)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]%11NC(=O)C)CO)[C@H](O)[C@H]%10NC(=O)C)CO)CO GlyGen:G93906VI|GlyTouCan:G93906VI chebi_ontology owl:Class CHEBI:177976 biolink:NamedThing N-(3-hydroxy-pentanoyl)-homoserine lactone tmp52fbn6jp_chebi_relaxed.owl 3-hydroxy-N-(2-oxooxolan-3-yl)hexanamide 0 C10H17NO4 InChI=1S/C10H17NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h7-8,12H,2-6H2,1H3,(H,11,13) CRCIHGGZGGATGM-UHFFFAOYSA-N 215.249 215.11576 O1CCC(NC(=O)CC(O)CCC)C1=O Chemspider:9754171 chebi_ontology owl:Class CHEBI:182179 biolink:NamedThing Adenosine, N-methyl- tmp52fbn6jp_chebi_relaxed.owl 2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol 0 C11H15N5O4 InChI=1S/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14) VQAYFKKCNSOZKM-UHFFFAOYSA-N 281.272 281.11240 O1C(N2C3=NC=NC(NC)=C3N=C2)C(O)C(O)C1CO Chemspider:92307 chebi_ontology owl:Class CHEBI:148558 biolink:NamedThing beta-D-GlcpA3S -(1->4)-beta-D-Xylp A disaccharide sulfate consisting of 3-O-sulfo-beta-D-glucopyranuronic acid and beta-D-xylopyranose joined in sequence by a (1->4) glycosidic bond. tmp52fbn6jp_chebi_relaxed.owl GlcA3S(b1-4)b-Xyl|WURCS=2.0/2,2,1/[a212h-1b_1-5][a2122A-1b_1-5_3*OSO/3=O/3=O]/1-2/a4-b1|(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-sulfooxy-6-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-2-carboxylic acid|4-O-(3-O-sulfo-beta-D-glucopyranuronosyl)-beta-D-xylopyranose|3-O-sulfo-beta-D-gluco-hexopyranosyluronic acid-(1->4)-beta-D-xylo-pentopyranose 0 C11H18O14S InChI=1S/C11H18O14S/c12-3-2(1-22-10(18)4(3)13)23-11-6(15)7(25-26(19,20)21)5(14)8(24-11)9(16)17/h2-8,10-15,18H,1H2,(H,16,17)(H,19,20,21)/t2-,3+,4-,5+,6-,7+,8+,10-,11-/m1/s1 QRGLTVKAZBZWSD-BFPSNERPSA-N 406.310 406.04173 S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC2)O)O[C@@H]([C@H]1O)C(O)=O)(O)(=O)=O GlyGen:G25891YZ|GlyTouCan:G25891YZ chebi_ontology owl:Class CHEBI:63353 biolink:NamedThing disaccharide derivative A carbohydrate derivative that is formally obtained from a disaccharide. tmp52fbn6jp_chebi_relaxed.owl disaccharide derivatives chebi_ontology owl:Class CHEBI:176155 biolink:NamedThing Hydratopyrrhoxanthinol tmp52fbn6jp_chebi_relaxed.owl (5E)-5-[(2E,4Z,6E,8Z)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]uran-2-one 0 C37H48O6 InChI=1S/C37H48O6/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)43-31)17-18-37(42)35(6,7)23-30(39)24-36(37,8)41/h9-14,17-19,21,29-30,38-39,41-42H,20,22-24H2,1-8H3/b11-9+,12-10-,18-17+,25-13-,26-14+,31-19+ NKLWCOIOKXMOKC-FSEXIHCTSA-N 588.785 588.34509 OC1(C(CC(O)CC1(O)C)(C)C)/C=C/C2=C\C(\OC2=O)=C/C(/C)=C/C=C\C=C\C=C(/C#CC=3C(CC(O)CC3C)(C)C)\C HMDB:HMDB0036842|Chemspider:35014272 chebi_ontology owl:Class CHEBI:37668 biolink:NamedThing terpene lactone tmp52fbn6jp_chebi_relaxed.owl terpene lactones chebi_ontology owl:Class CHEBI:67260 biolink:NamedThing geranate An unsaturated fatty acid anion that is the conjugate base of geranic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl geranate|(2E)-3,7-dimethylocta-2,6-dienoate|(E)-3,7-dimethylocta-2,6-dienoate -1 C10H15O2 InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/p-1/b9-7+ ZHYZQXUYZJNEHD-VQHVLOKHSA-M 167.22490 167.10775 CC(C)=CCC\C(C)=C\C([O-])=O PMID:22286981|MetaCyc:CPD-7618 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. tmp52fbn6jp_chebi_relaxed.owl PUFA|polyunsaturated fatty acid anions chebi_ontology owl:Class CHEBI:144752 biolink:NamedThing 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)) tmp52fbn6jp_chebi_relaxed.owl a neolactoside nLc4Cer(d20:1(4E))|beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d20:1(4E))|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|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 C47H83N2O23R 1044.163 1043.53866 O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCCCC)O)NC(=O)*)O)O)O)NC(C)=O)O)O chebi_ontology owl:Class CHEBI:16691 biolink:NamedThing dethiobiotin A hexanoic acid having a 5-methyl-2-oxoimidazolidin-4-yl group at the 6-position. tmp52fbn6jp_chebi_relaxed.owl Desthiobiotin|6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoic acid|Dethiobiotin 0 C10H18N2O3 InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15) AUTOLBMXDDTRRT-UHFFFAOYSA-N 214.26160 214.13174 CC1NC(=O)NC1CCCCCC(O)=O PMID:22326745|Reaxys:84958|KEGG:C01909|HMDB:HMDB0003581|PMID:12730407|KNApSAcK:C00000757|CAS:533-48-2|Beilstein:177518|PMID:21621502 CHEBI:23649|CHEBI:14132|CHEBI:4457 chebi_ontology owl:Class CHEBI:88098 biolink:NamedThing 3beta,12alpha-dihydroxy-5beta-cholan-24-oic acid A dihydroxy-5beta-cholanic acid in which the two hydroxy groups are located at positions 3beta and 12alpha. The 3beta-hydroxy epimer of deoxycholic acid. tmp52fbn6jp_chebi_relaxed.owl 3-Epideoxycholic acid|3beta,12alpha-dihydroxy-5beta-cholan-24-oic acid|Isodeoxycholic acid|(3beta,5beta,12alpha)-3,12-dihydroxycholan-24-oic acid|3beta-deoxycholic acid 0 C24H40O4 InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1 KXGVEGMKQFWNSR-OFYXWCICSA-N 392.573 392.29266 C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C PMID:14680217|Reaxys:3219883|CAS:570-63-8|PMID:10733557|LIPID_MAPS_instance:LMST04010042|PMID:26192599|HMDB:HMDB0000438 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. tmp52fbn6jp_chebi_relaxed.owl 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 MetaCyc:3-Beta-Hydroxysterols|PMID:10535978|KEGG:C02945|PMID:12829805 CHEBI:71195 chebi_ontology owl:Class CHEBI:69611 biolink:NamedThing lysikokianoside 1 A triterpenoid saponin that is (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from aerial parts of Lysimachia clethroides, it exhibits antineoplastic activity. tmp52fbn6jp_chebi_relaxed.owl (3beta,16alpha)-16-hydroxy-13,28-epoxyoleanan-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside|3beta-O-{beta-D-xylopyranosyl-(1->2)-O-beta-D-glucopyranosyl-(1->4)-{O-beta-D-glucopyranosyl-(1->2)}-alpha-L-arabinopyranosyl}-16alpha-hydroxy-13beta,28-epoxy oleanane 0 C52H86O21 InChI=1S/C52H86O21/c1-46(2)14-15-51-22-67-52(29(51)16-46)13-9-28-48(5)11-10-31(47(3,4)27(48)8-12-49(28,6)50(52,7)17-30(51)56)71-44-40(73-43-39(64)36(61)33(58)24(18-53)68-43)35(60)26(21-66-44)70-45-41(37(62)34(59)25(19-54)69-45)72-42-38(63)32(57)23(55)20-65-42/h23-45,53-64H,8-22H2,1-7H3/t23-,24-,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,48+,49-,50+,51-,52+/m1/s1 GQENXAKENMICMF-UXYUNAJASA-N 1047.22660 1046.56616 CC1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1 Reaxys:5714226|PMID:21928797|PMID:18335347 chebi_ontology owl:Class CHEBI:63567 biolink:NamedThing tetrasaccharide derivative An oligosaccharide derivative that is formally obtained from a tetrasaccharide. tmp52fbn6jp_chebi_relaxed.owl tetrasaccharide derivatives chebi_ontology owl:Class CHEBI:119215 biolink:NamedThing LSM-30664 tmp52fbn6jp_chebi_relaxed.owl 0 C30H36N2O6S InChI=1S/C30H36N2O6S/c1-21-17-32(22(2)19-33)30(34)28-12-8-7-11-27(28)26-10-6-5-9-23(26)20-38-29(21)18-31(3)39(35,36)25-15-13-24(37-4)14-16-25/h5-16,21-22,29,33H,17-20H2,1-4H3/t21-,22+,29+/m1/s1 UOSMRAYIPQIEAB-BXOOBUKZSA-N 552.684 552.22941 C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@@H](C)CO LINCS:LSM-30664 chebi_ontology owl:Class CHEBI:31003 biolink:NamedThing triacontanoic acid A C30, very long straight-chain, saturated fatty acid. tmp52fbn6jp_chebi_relaxed.owl triacontanoic acid|melissic acid|n-triacontanoic acid|Triacontansaeure|triacontoic acid|CH3-[CH2]28-COOH|1-triacontanoic acid|myricic acid 0 C30H60O2 InChI=1S/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32) VHOCUJPBKOZGJD-UHFFFAOYSA-N 452.79620 452.45933 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O CAS:506-50-3|Beilstein:1803689|Reaxys:1803689|LIPID_MAPS_instance:LMFA01010030|Gmelin:1622816 chebi_ontology owl:Class CHEBI:143004 biolink:NamedThing ultra-long-chain fatty acid Any very long-chain fatty acid which has a chain length greater than C27. tmp52fbn6jp_chebi_relaxed.owl ultra-long-chain fatty acids|ULCFAs|ultra long-chain fatty acid|ultra long-chain fatty acids|ULCFA 0 CHO2R 45.017 44.99765 *C(O)=O PMID:27257090 chebi_ontology owl:Class CHEBI:135481 biolink:NamedThing loretin tmp52fbn6jp_chebi_relaxed.owl quiniophen|ferron|meditrene 0 C9H6INO4S InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15) ZBJWWKFMHOAPNS-UHFFFAOYSA-N 351.119 350.90622 S(=O)(=O)(O)C1=C2C(=C(C(=C1)I)O)N=CC=C2 Drug_Central:3287|CAS:547-91-1 chebi_ontology owl:Class CHEBI:38774 biolink:NamedThing hydroxyquinoline tmp52fbn6jp_chebi_relaxed.owl hydroxyquinolines CHEBI:26514|CHEBI:38772 chebi_ontology owl:Class CHEBI:100537 biolink:NamedThing N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-[[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide tmp52fbn6jp_chebi_relaxed.owl 0 C34H36F2N4O5 InChI=1S/C34H36F2N4O5/c1-39-29-11-9-25(17-32(41)37-24-13-14-40(19-24)18-21-5-3-2-4-6-21)45-31(29)20-44-30-12-8-23(16-26(30)34(39)43)38-33(42)22-7-10-27(35)28(36)15-22/h2-8,10,12,15-16,24-25,29,31H,9,11,13-14,17-20H2,1H3,(H,37,41)(H,38,42)/t24-,25-,29+,31+/m0/s1 UWMJOJNRDSZDAZ-KRDKWYSMSA-N 618.672 618.26538 CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6 LINCS:LSM-11911 chebi_ontology owl:Class CHEBI:30619 biolink:NamedThing 2,4-divinyl protochlorophyllide a A protochlorophyllide compound having vinyl substituents at the 2- and 4-positions. tmp52fbn6jp_chebi_relaxed.owl Divinylprotochlorophyllide|{3-[(21R)-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9,14-divinyl-3,4-didehydrophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium|2,4-Divinylprotochlorophyllide|Mg-2,4-Divinyl-phaeoporphyrin a5-monomethylester|Mg-2,4-Divinylpheoporphyrin|Divinyl protochlorophyllide 0 C35H30MgN4O5 InChI=1S/C35H32N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,31H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1 YXBIPIDDNARELO-KKNVGXODSA-L 610.94200 610.20666 COC(=O)[C@H]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1C(CCC(O)=O)=C(C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61 Beilstein:7511448|KEGG:C11831|CAS:18433-30-2 CHEBI:29578|CHEBI:14186|CHEBI:19362 chebi_ontology owl:Class CHEBI:51836 biolink:NamedThing 3,3'-biflaviolin A ring assembly compound consisting of two flaviolin units joined by a 3,3'-linkage. tmp52fbn6jp_chebi_relaxed.owl 3,3',6,6',8,8'-hexahydroxy-2,2'-binaphthalene-1,1',4,4'-tetraone|3,3',6,6',8,8'-hexahydroxy-2,2'-binaphthalene-1,1',4,4'-tetrone|3,3',6,6',8,8'-hexahydroxy-2,2'-binaphthyl-1,1',4,4'-tetrone 0 C20H10O10 InChI=1S/C20H10O10/c21-5-1-7-11(9(23)3-5)17(27)13(19(29)15(7)25)14-18(28)12-8(16(26)20(14)30)2-6(22)4-10(12)24/h1-4,21-24,29-30H NOKUEYSCIIGRDQ-UHFFFAOYSA-N 410.28740 410.02740 Oc1cc(O)c2C(=O)C(=C(O)C(=O)c2c1)C1=C(O)C(=O)c2cc(O)cc(O)c2C1=O Beilstein:6015968|KEGG:C18013 chebi_ontology owl:Class CHEBI:65479 biolink:NamedThing tetrahydroswertianolin A xanthone glycoside that is the 1,2,3,4-tetrahydro derivaive of swertianolin (the S,4R-stereoisomer). It is isolated from Swertia japonica and shows hepatoprotective properties. tmp52fbn6jp_chebi_relaxed.owl (1S,4R)-4,8-dihydroxy-6-methoxy-9-oxo-2,3,4,9-tetrahydro-1H-xanthen-1-yl beta-D-glucopyranoside 0 C20H24O11 InChI=1S/C20H24O11/c1-28-7-4-9(23)13-11(5-7)29-19-8(22)2-3-10(14(19)16(13)25)30-20-18(27)17(26)15(24)12(6-21)31-20/h4-5,8,10,12,15,17-18,20-24,26-27H,2-3,6H2,1H3/t8-,10+,12-,15-,17+,18-,20-/m1/s1 FOVMRYXSQHNGSU-GSCMKZIOSA-N 440.39800 440.13186 COc1cc(O)c2c(c1)oc1[C@H](O)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1c2=O PMID:9396160|PMID:10353265|Reaxys:7731015 chebi_ontology owl:Class CHEBI:172420 biolink:NamedThing Hydroxyadipate tmp52fbn6jp_chebi_relaxed.owl 6-hydroperoxy-6-oxohexanoate -1 C6H9O5 InChI=1S/C6H10O5/c7-5(8)3-1-2-4-6(9)11-10/h10H,1-4H2,(H,7,8)/p-1 KCAZSAYYICOMMG-UHFFFAOYSA-M 161.134 161.04555 O(O)C(=O)CCCCC([O-])=O chebi_ontology owl:Class CHEBI:169933 biolink:NamedThing dermatan L-iduronic acid tmp52fbn6jp_chebi_relaxed.owl 0 C16H27NO11 InChI=1S/C16H27NO11/c1-5-9(20)11(22)16(27-12(5)14(23)24)28-13-8(17-6(2)19)15(25-3)26-7(4-18)10(13)21/h5,7-13,15-16,18,20-22H,4H2,1-3H3,(H,17,19)(H,23,24)/t5-,7+,8+,9-,10-,11+,12+,13+,15+,16-/m0/s1 CQQZQIXOOJJXET-XRJMVXHISA-N 409.388 409.15841 O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@@H]1O)CO)OC)[C@@H]2O[C@H]([C@H]([C@H](O)[C@H]2O)C)C(O)=O HMDB:HMDB0060470 chebi_ontology owl:Class CHEBI:21656 biolink:NamedThing N-acyl-hexosamine tmp52fbn6jp_chebi_relaxed.owl N-acyl-hexosamine|N-acyl-hexosamines chebi_ontology owl:Class CHEBI:31069 biolink:NamedThing 2,3,5-trichloro-cis,cis-muconic acid tmp52fbn6jp_chebi_relaxed.owl (2Z,4E)-2,3,5-trichlorohexa-2,4-dienedioic acid 0 C6H3Cl3O4 InChI=1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/b3-1+,4-2- AHDWVTPNJCBFTN-TZFCGSKZSA-N 245.44372 243.90969 OC(=O)C(\Cl)=C/C(Cl)=C(/Cl)C(O)=O KEGG:C12833 chebi_ontology owl:Class CHEBI:38448 biolink:NamedThing trichloromuconic acid tmp52fbn6jp_chebi_relaxed.owl trichloro-2,4-hexadienedioic acid|trichlorohexa-2,4-dienedioic acid 0 C6H3Cl3O4 245.445 243.90969 chebi_ontology owl:Class CHEBI:70752 biolink:NamedThing dabigatran An aromatic amide obtained by formal condensation of the carboxy group of 2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazole-5-carboxylic acid with the secondary amoino group of N-pyridin-2-yl-beta-alanine. The active metabolite of the prodrug dabigatran etexilate, it acts as an anticoagulant which is used for the prevention of stroke and systemic embolism. tmp52fbn6jp_chebi_relaxed.owl dabigatran 0 C25H25N7O3 InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34) YBSJFWOBGCMAKL-UHFFFAOYSA-N 471.51110 471.20189 Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1 PMID:22431533|Reaxys:9168207|PMID:22740145|PMID:22722043|Patent:WO2008009639|KEGG:D09707|Wikipedia:Dabigatran|PMID:22854367|PMID:23476049|PMID:22378612|PMID:22786838|PMID:22612026|PMID:21956605|PMID:22595629|PMID:22834159|PMID:22314599|Patent:WO2006103206|PMID:22645678|Patent:US2008015176|Patent:WO2008009638|PMID:23020832|Patent:US2006222640|Patent:WO2006004575|PMID:22215856|PMID:22700854|Patent:WO2004014894|PMID:22411291|PMID:22458575|PMID:22413715|CAS:211914-51-1|PMID:22494098|PMID:22227958|Patent:US6087380 chebi_ontology owl:Class CHEBI:22823 biolink:NamedThing beta-alanine derivative tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:176066 biolink:NamedThing cis-Solamin tmp52fbn6jp_chebi_relaxed.owl (2S)-4-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-uran-5-one 0 C35H64O5 InChI=1S/C35H64O5/c1-3-4-5-6-7-8-12-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3/t29-,31-,32+,33-,34+/m0/s1 RBSBTRALZZSVBA-DIPXFSDISA-N 564.892 564.47538 O1[C@](CC[C@]1([C@@H](O)CCCCCCCCCCCC)[H])([C@H](O)CCCCCCCCCCCCC2=C[C@@H](OC2=O)C)[H] Chemspider:9551386 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. tmp52fbn6jp_chebi_relaxed.owl polyketide|polyketides chebi_ontology owl:Class CHEBI:78286 biolink:NamedThing 8-demethyl-8-(2,3-O-dimethyl-alpha-L-rhamnosyl)tetracenomycin C A member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogen at position 8 is replaced by a 2,3-di-O-methyl-alpha-L-rhamnosyl residue. tmp52fbn6jp_chebi_relaxed.owl methyl (6aR,7S,10aR)-3-[(6-deoxy-2,3-di-O-methyl-alpha-L-mannopyranosyl)oxy]-6a,7,10a,12-tetrahydroxy-8-methoxy-1-methyl-6,10,11-trioxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate|8-demethyl-8-(2,3-di-O-methyl-alpha-L-rhamnosyl)-tetracenomycin C 0 C30H32O15 InChI=1S/C30H32O15/c1-10-17-12(8-14(18(10)27(37)43-6)45-28-23(42-5)22(41-4)20(32)11(2)44-28)7-13-19(21(17)33)26(36)29(38)16(31)9-15(40-3)25(35)30(29,39)24(13)34/h7-9,11,20,22-23,25,28,32-33,35,38-39H,1-6H3/t11-,20-,22+,23+,25+,28-,29+,30+/m0/s1 NIRLIWMQNRJEDG-RARRKIFNSA-N 632.56610 632.17412 CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(O)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@@H]1OC MetaCyc:CPD-16639|PMID:11376004 chebi_ontology owl:Class CHEBI:125010 biolink:NamedThing 2-(4-morpholinyl)-1-[(1R,5S)-7-(4-pyridin-4-ylphenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone tmp52fbn6jp_chebi_relaxed.owl 0 C22H26N4O2 InChI=1S/C22H26N4O2/c27-21(15-25-9-11-28-12-10-25)26-13-19-22(20(14-26)24-19)18-3-1-16(2-4-18)17-5-7-23-8-6-17/h1-8,19-20,22,24H,9-15H2/t19-,20+,22? UULWUHWBVDYESO-RLAPIPATSA-N 378.468 378.20558 C1COCCN1CC(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=NC=C5 LINCS:LSM-36472 chebi_ontology owl:Class CHEBI:71715 biolink:NamedThing phosphatidylethanolamine 32:4 A 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion in which the acyl groups at C-1 and C-2 contain 32 carbons in total with 4 double bonds. tmp52fbn6jp_chebi_relaxed.owl PE 32:4|PE(32:4) 0 C37H66NO8P 683.897 683.45260 [H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O chebi_ontology owl:Class CHEBI:140669 biolink:NamedThing 1-O-[6-O-(3-phenylpropanoyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine A glycophytoceramide having an 6-O-(3-phenylpropanoyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen; a C6"-modified alpha-GalCer derivative. tmp52fbn6jp_chebi_relaxed.owl 1-O-[6-O-(3-phenylpropanoyl)-alpha-D-galactopyranosyl]-N-hexacosanoylphytosphingosine|AH15-1|N-[(2S,3S,4R)-3,4-dihydroxy-1-{[6-O-(3-phenylpropanoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide 0 C59H107NO10 InChI=1S/C59H107NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-53(62)60-50(55(64)51(61)43-39-34-32-30-28-16-14-12-10-8-6-4-2)47-69-59-58(67)57(66)56(65)52(70-59)48-68-54(63)46-45-49-41-37-36-38-42-49/h36-38,41-42,50-52,55-59,61,64-67H,3-35,39-40,43-48H2,1-2H3,(H,60,62)/t50-,51+,52+,55-,56-,57-,58+,59-/m0/s1 PNZLFBBXOZXBHH-IKSYUIOOSA-N 990.484 989.78950 O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)CCC=2C=CC=CC2)O)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O PMID:29576533 chebi_ontology owl:Class CHEBI:59389 biolink:NamedThing glycophytoceramide A phytoceramide having at least one glycosyl group attached to either of its hydroxy groups. tmp52fbn6jp_chebi_relaxed.owl glycophytoceramides chebi_ontology owl:Class CHEBI:142164 biolink:NamedThing 5-(2-aminoethoxy)methyl-2'-deoxyuridine A pyrimidine 2'-deoxyribonucleoside that is 5-hydroxymethyl-2'-deoxyuridine in which the hydroxymethyl group at position 5 has been formally converted to the corresponding 2-aminoethyl ether. It is a thymidine hypermodification replacing 40% of thymidine nucleotides in the Salmonellaphage ViI. tmp52fbn6jp_chebi_relaxed.owl 5-(2-aminoethoxymethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione|5-[(2-aminoethoxy)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4(1H,3H)-dione|5-NeOmdU|5-[(2-aminoethoxy)methyl]-2'-deoxyuridine 0 C12H19N3O6 InChI=1S/C12H19N3O6/c13-1-2-20-6-7-4-15(12(19)14-11(7)18)10-3-8(17)9(5-16)21-10/h4,8-10,16-17H,1-3,5-6,13H2,(H,14,18,19)/t8-,9+,10+/m0/s1 YRTWGZACASMEIB-IVZWLZJFSA-N 301.296 301.12739 N1(C(NC(C(=C1)COCCN)=O)=O)[C@H]2C[C@@H]([C@H](O2)CO)O PMID:29555775 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. tmp52fbn6jp_chebi_relaxed.owl primary amino compounds chebi_ontology owl:Class CHEBI:143869 biolink:NamedThing thalicpureine A phenanthrene substituted by a 2-(methylamino)ethyl group at position 1 and by methoxy groups at positions 2,3,4,6 and 7, respectively. It is a plant metabolite isolated from Annona purpurea and Fagonia olivieri. tmp52fbn6jp_chebi_relaxed.owl N-methyl-2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethanamine|methyl[2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethyl]amine|N-methyl-2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethan-1-amine 0 C22H27NO5 InChI=1S/C22H27NO5/c1-23-10-9-15-14-8-7-13-11-17(24-2)18(25-3)12-16(13)19(14)21(27-5)22(28-6)20(15)26-4/h7-8,11-12,23H,9-10H2,1-6H3 VMIFHEUVQQHIOK-UHFFFAOYSA-N 385.460 385.18892 O(C1=C2C(=C(CCNC)C(OC)=C1OC)C=CC=3C2=CC(OC)=C(OC)C3)C KNApSAcK:C00050253|PMID:9868142|HMDB:HMDB0033032|CAS:218900-91-5|PMID:28122313|FooDB:FDB011024 chebi_ontology owl:Class CHEBI:25961 biolink:NamedThing phenanthrenes Any benzenoid aromatic compound that consists of a phenanthrene skeleton and its substituted derivatives thereof. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:66676 biolink:NamedThing marineosin A A macrocycle isolated from a marine sediment-derived actinomycete, Streptomyces sp. It exhibits cytotoxicity against colon tumour cell lines. tmp52fbn6jp_chebi_relaxed.owl (1R,3S,3'R,4aS,15aS)-3'-methoxy-3-methyl-5'-(1H-pyrrol-2-yl)-3',4,4',4a,5,6,7,8,9,10,11,15a-dodecahydro-3H-spiro[12,15-epiminocyclotrideca[c]pyran-1,2'-pyrrole] 0 C25H35N3O2 InChI=1S/C25H35N3O2/c1-17-15-18-9-6-4-3-5-7-10-19-12-13-21(27-19)24(18)25(30-17)23(29-2)16-22(28-25)20-11-8-14-26-20/h8,11-14,17-18,23-24,26-27H,3-7,9-10,15-16H2,1-2H3/t17-,18-,23+,24-,25-/m0/s1 JPTGQNMDWMSVSF-DUENCVSESA-N 409.56430 409.27293 [H][C@@]12CCCCCCCc3ccc([nH]3)[C@@]1([H])[C@]1(O[C@@H](C)C2)N=C(C[C@H]1OC)c1ccc[nH]1 PMID:19007176|PMID:20218641|Reaxys:19107683|PMID:20141121 chebi_ontology owl:Class CHEBI:35624 biolink:NamedThing azaspiro compound An azaspiro compound is a spiro compound in which at least one of the cyclic components is a nitrogen heterocyle. tmp52fbn6jp_chebi_relaxed.owl azaspiro compound|azaspiro compounds chebi_ontology owl:Class CHEBI:154640 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,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-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 tmp52fbn6jp_chebi_relaxed.owl 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->3)-beta-D-galacto-hexopyranosyl-(1->4)-beta-D-gluco-hexopyranose|WURCS=2.0/4,5,4/[a2122h-1b_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-2-4/a4-b1_b3-c1_c4-d1_d6-e2|NeuAc(a2-6)Gal(b1-4)GlcNAc(b1-3)Gal(b1-4)b-Glc 0 C37H62N2O29 InChI=1S/C37H62N2O29/c1-9(44)38-17-11(46)3-37(36(58)59,68-30(17)19(48)12(47)4-40)60-8-16-20(49)23(52)26(55)34(64-16)65-28-15(7-43)63-33(18(22(28)51)39-10(2)45)67-31-21(50)13(5-41)62-35(27(31)56)66-29-14(6-42)61-32(57)25(54)24(29)53/h11-35,40-43,46-57H,3-8H2,1-2H3,(H,38,44)(H,39,45)(H,58,59)/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-,37+/m0/s1 LZIAPCWNARELDV-UJXCPGFOSA-N 998.888 998.34382 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@]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](O)[C@H]1NC(=O)C)CO)[C@@H]4[C@@H](O)[C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@@H]5CO)O GlyGen:G83513YI|GlyTouCan:G83513YI chebi_ontology owl:Class CHEBI:167966 biolink:NamedThing Laricitrin 3-(6''-acetylglucoside) tmp52fbn6jp_chebi_relaxed.owl [(2R,3S,6R)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate 0 C24H24O14 InChI=1S/C24H24O14/c1-8(25)35-7-15-18(30)20(32)21(33)24(37-15)38-23-19(31)16-11(27)5-10(26)6-13(16)36-22(23)9-3-12(28)17(29)14(4-9)34-2/h3-6,15,18,20-21,24,26-30,32-33H,7H2,1-2H3/t15-,18-,20?,21?,24-/m1/s1 POSCXXNRWPAPHO-QKBIWBOTSA-N 536.442 536.11661 O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)COC(=O)C LIPID_MAPS_instance:LMPK12112476|Chemspider:24845164 chebi_ontology owl:Class CHEBI:181351 biolink:NamedThing (2Z,4E,6S,7S,8R,9R,10R)-10-[(1S,3S,4R,5S)-1,4-Dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]-7,9-dihydroxy-2,6,8-trimethylundeca-2,4-dienamide tmp52fbn6jp_chebi_relaxed.owl (2Z,4E,6S,7S,8R,9R,10R)-10-[(1S,3S,4R,5S)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]-7,9-dihydroxy-2,6,8-trimethylundeca-2,4-dienamide 0 C22H37NO5 InChI=1S/C22H37NO5/c1-12(8-7-9-13(2)21(23)26)18(24)15(4)19(25)16(5)20-14(3)17-10-11-22(6,27-17)28-20/h7-9,12,14-20,24-25H,10-11H2,1-6H3,(H2,23,26)/b8-7+,13-9-/t12-,14+,15+,16+,17-,18-,19+,20+,22-/m0/s1 GRVRRAOIXXYICO-XVBWCICRSA-N 395.540 395.26717 O1[C@]([C@@H]([C@]2(O[C@@]1(CC2)C)[H])C)([C@@H]([C@H](O)[C@@H]([C@@H](O)[C@@H](C)/C=C/C=C(/C)\C(=O)N)C)C)[H] Chemspider:17214449 chebi_ontology owl:Class CHEBI:44330 biolink:NamedThing 2-(1-{2-[4-(2-acetylaminopropionylamino)-4-carboxybutyrylamino]-6-aminohexanoylamino}-2-oxoethyl)-5-methylene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:46978 biolink:NamedThing thiazinemonocarboxylic acid tmp52fbn6jp_chebi_relaxed.owl thiazinemonocarboxylic acids chebi_ontology owl:Class CHEBI:57831 biolink:NamedThing glycerol 1,2-cyclic phosphate(1-) Conjugate base of glycerol 1,2-cyclic phosphate; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl 4-(hydroxymethyl)-1,3,2-dioxaphospholan-2-olate 2-oxide|glycerol 1,2-cyclic phosphate anion|glycerol 1,2-cyclic phosphate -1 C3H6O5P InChI=1S/C3H7O5P/c4-1-3-2-7-9(5,6)8-3/h3-4H,1-2H2,(H,5,6)/p-1 PXLGNXWMKNZOAA-UHFFFAOYSA-M 153.05050 152.99583 OCC1COP([O-])(=O)O1 Beilstein:7476811 chebi_ontology owl:Class CHEBI:156972 biolink:NamedThing N-[(2R,3R,4R,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide tmp52fbn6jp_chebi_relaxed.owl WURCS=2.0/5,6,5/[h2112h_2*NCC/3=O][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5][a2112h-1a_1-5_2*NCC/3=O]/1-2-3-2-4-5/a3-b1_b3-c1_c4-d1_d2-e1_d3-f1 0 C42H73N3O30 InChI=1S/C42H73N3O30/c1-11-23(56)30(63)31(64)40(66-11)75-37-36(74-38-21(44-13(3)53)28(61)25(58)17(7-48)67-38)27(60)19(9-50)69-42(37)72-34-20(10-51)70-39(22(29(34)62)45-14(4)54)73-35-26(59)18(8-49)68-41(32(35)65)71-33(24(57)16(55)6-47)15(5-46)43-12(2)52/h11,15-42,46-51,55-65H,5-10H2,1-4H3,(H,43,52)(H,44,53)(H,45,54)/t11-,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 ICUVZWSYCSIYAT-WIPQADDUSA-N 1100.037 1099.42789 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](O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)[C@@H]2O)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]4NC(=O)C)CO)[C@H]3O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO GlyGen:G61501FW|GlyTouCan:G61501FW chebi_ontology owl:Class CHEBI:101114 biolink:NamedThing (2R,3R,3aS,9bS)-7-(3-fluorophenyl)-3-(hydroxymethyl)-6-oxo-N-[(1R)-1-phenylethyl]-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C29H32FN3O3 InChI=1S/C29H32FN3O3/c1-3-14-32-26-23(24(17-34)27(32)28(35)31-18(2)19-8-5-4-6-9-19)16-33-25(26)13-12-22(29(33)36)20-10-7-11-21(30)15-20/h4-13,15,18,23-24,26-27,34H,3,14,16-17H2,1-2H3,(H,31,35)/t18-,23-,24-,26+,27-/m1/s1 FDXOBPCLNSDZHU-MQWSOPDOSA-N 489.582 489.24277 CCCN1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CC(=CC=C4)F)[C@H]([C@@H]1C(=O)N[C@H](C)C5=CC=CC=C5)CO LINCS:LSM-12483 chebi_ontology owl:Class CHEBI:105007 biolink:NamedThing 4-[butyl(methyl)sulfamoyl]-N-[5-[(methylthio)methyl]-1,3,4-oxadiazol-2-yl]benzamide tmp52fbn6jp_chebi_relaxed.owl 0 C16H22N4O4S2 InChI=1S/C16H22N4O4S2/c1-4-5-10-20(2)26(22,23)13-8-6-12(7-9-13)15(21)17-16-19-18-14(24-16)11-25-3/h6-9H,4-5,10-11H2,1-3H3,(H,17,19,21) RMSGLOWQUXFIRR-UHFFFAOYSA-N 398.503 398.10825 CCCCN(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)NC2=NN=C(O2)CSC LINCS:LSM-16370 chebi_ontology owl:Class CHEBI:50476 biolink:NamedThing diselane tmp52fbn6jp_chebi_relaxed.owl bis(hydridoselenium)(Se--Se)|HSeSeH|H2Se2|diselane|dihydrogen diselenide 0 H2Se2 InChI=1S/H2Se2/c1-2/h1-2H AVJWYAUVPWRPJX-UHFFFAOYSA-N 159.93588 161.84869 [H][Se][Se][H] Gmelin:558110 chebi_ontology owl:Class CHEBI:36903 biolink:NamedThing selenium hydride tmp52fbn6jp_chebi_relaxed.owl selenium hydride|hydrides of selenium|selenium hydrides chebi_ontology owl:Class CHEBI:72662 biolink:NamedThing DiHOME A hydroxy fatty acid obtained by formal dihydroxylation across one of the double bonds of any octadecadienoic acid. tmp52fbn6jp_chebi_relaxed.owl dihydroxyoctadecenoic acids|dihydroxyoctadecenoic acid|DHOA|DHOME chebi_ontology owl:Class CHEBI:35972 biolink:NamedThing dihydroxy monocarboxylic acid Any hydroxy monocarboxylic acid carrying at least two hydroxy groups. tmp52fbn6jp_chebi_relaxed.owl dihydroxy monocarboxylic acids chebi_ontology owl:Class CHEBI:66124 biolink:NamedThing jerantinine F An indole alkaloid isolated from Tabernaemontana corymbosa, and has been shown to exhibit cytotoxicity against human KB cells. tmp52fbn6jp_chebi_relaxed.owl methyl (5alpha,6alpha,12beta,19alpha)-15-hydroxy-16-methoxy-2,3-didehydro-6,21-epoxyaspidospermidine-3-carboxylate 0 C22H26N2O5 InChI=1S/C22H26N2O5/c1-27-16-10-14-13(9-15(16)25)22-4-7-24-6-3-17-21(20(22)24,5-8-29-17)11-12(18(22)23-14)19(26)28-2/h9-10,17,20,23,25H,3-8,11H2,1-2H3/t17-,20-,21+,22-/m0/s1 LZVMXRSCSWSPDH-MVWVFHAYSA-N 398.45220 398.18417 [H][C@]12CCN3CC[C@@]45C(Nc6cc(OC)c(O)cc46)=C(C[C@@]1(CCO2)[C@]35[H])C(=O)OC Reaxys:19172525|PMID:18778099 chebi_ontology owl:Class CHEBI:28709 biolink:NamedThing eriocitrin A disaccharide derivative that consists of eriodictyol substituted by a 6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. tmp52fbn6jp_chebi_relaxed.owl (2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside|Eriocitrin|Eriodictyol 7-O-rutinoside|Eriodictioside 0 C27H32O15 InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 OMQADRGFMLGFJF-MNPJBKLOSA-N 596.53398 596.17412 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O PMID:12551749|Reaxys:7846058|AGR:IND43874123|PMID:9688172|LIPID_MAPS_instance:LMPK12140366|CAS:13463-28-0|KEGG:C09732|Beilstein:1304401|PMID:15315375|PMID:17690486|KNApSAcK:C00008295 CHEBI:4831|CHEBI:23944 chebi_ontology owl:Class CHEBI:140331 biolink:NamedThing 4'-hydroxyflavanones Any hydroxyflavanone having a hydroxy substituent located at position 4'. tmp52fbn6jp_chebi_relaxed.owl 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:86510 biolink:NamedThing N-[(2S,3S,4R)-1-(alpha-D-galactosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanethioamide A glycosphingolipid identical with alpha-galactosylceramide (alpha-GalCer) with the exception of the replacement of the C-2 carbonyl oxygen on the acyl chain with a sulfur atom. tmp52fbn6jp_chebi_relaxed.owl DB06-1|N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanethioamide 0 C50H99NO8S InChI=1S/C50H99NO8S/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(60)51-42(41-58-50-49(57)48(56)47(55)44(40-52)59-50)46(54)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-57H,3-41H2,1-2H3,(H,51,60)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1 MSKBSPRYFRAUPB-BYSUZVQFSA-N 874.38800 873.70914 CCCCCCCCCCCCCCCCCCCCCCCCCC(=S)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 PDBeChem:4LX|PMID:26078271|Reaxys:21391481 chebi_ontology owl:Class CHEBI:24402 biolink:NamedThing glycosphingolipid A glycosphingolipid is a glycolipid that is a carbohydrate-containing derivative of a sphingoid or ceramide. It is understood that the carbohydrate residue is attached by a glycosidic linkage to O-1 of the sphingoid. tmp52fbn6jp_chebi_relaxed.owl glycosphingolipids PMID:26954668|Wikipedia:Glycosphingolipid|PMID:19303901|PMID:18845618|PMID:26976737|PMID:27253729|PMID:27325407 CHEBI:5498 chebi_ontology owl:Class CHEBI:142732 biolink:NamedThing rifamycin SV hemiaminal tmp52fbn6jp_chebi_relaxed.owl 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). tmp52fbn6jp_chebi_relaxed.owl alkenols|enols|enol 0 C2HOR3 41.029 41.00274 OC(=C(*)*)* chebi_ontology owl:Class CHEBI:153757 biolink:NamedThing CID 91860915 tmp52fbn6jp_chebi_relaxed.owl Fuc(a1-2)[GalNAc(a1-3)]Gal(b1-4)GlcNAc(b1-3)Gal(b1-4)GlcNAc(b1-3)[Fuc(a1-2)[GalNAc(a1-3)]Gal(b1-4)GlcNAc(b1-6)]Gal(b1-4)GlcNAc(b1-3)Gal(b1-4)Glc|6-deoxy-alpha-L-galacto-hexopyranosyl-(1->2)-[2-acetamido-2-deoxy-alpha-D-galacto-hexopyranosyl-(1->3)]-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->3)-[6-deoxy-alpha-L-galacto-hexopyranosyl-(1->2)-[2-acetamido-2-deoxy-alpha-D-galacto-hexopyranosyl-(1->3)]-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->6)]-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->3)-beta-D-galacto-hexopyranosyl-(1->4)-D-gluco-hexopyranose|WURCS=2.0/5,14,13/[a2122h-1x_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5][a2112h-1a_1-5_2*NCC/3=O]/1-2-3-2-3-2-3-2-4-5-3-2-4-5/a4-b1_b3-c1_c4-d1_d3-e1_d6-k1_e4-f1_f3-g1_g4-h1_h2-i1_h3-j1_k4-l1_l2-m1_l3-n1 0 C96H160N6O69 InChI=1S/C96H160N6O69/c1-21-47(120)62(135)66(139)90(146-21)170-81-79(168-85-41(97-23(3)114)56(129)49(122)29(9-103)149-85)53(126)33(13-107)153-95(81)163-73-36(16-110)155-84(43(58(73)131)99-25(5)116)145-20-40-55(128)78(70(143)94(159-40)161-72-38(18-112)156-87(44(60(72)133)100-26(6)117)166-77-52(125)32(12-106)152-93(69(77)142)162-75-35(15-109)148-83(144)65(138)64(75)137)167-89-45(101-27(7)118)59(132)71(37(17-111)157-89)160-92-68(141)76(51(124)31(11-105)151-92)165-88-46(102-28(8)119)61(134)74(39(19-113)158-88)164-96-82(171-91-67(140)63(136)48(121)22(2)147-91)80(54(127)34(14-108)154-96)169-86-42(98-24(4)115)57(130)50(123)30(10-104)150-86/h21-22,29-96,103-113,120-144H,9-20H2,1-8H3,(H,97,114)(H,98,115)(H,99,116)(H,100,117)(H,101,118)(H,102,119)/t21-,22-,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-/m0/s1 LHSBDDGPKVMZTR-HVAABWCWSA-N 2502.309 2500.91956 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](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H](O)[C@@H](O)C(O[C@@H]4CO)O)[C@@H]1O)CO[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]7NC(=O)C)CO)[C@H]6O[C@@H]8O[C@H]([C@@H](O)[C@@H](O)[C@@H]8O)C)CO)[C@H](O)[C@H]5NC(=O)C)CO)[C@@H]9O[C@@H]([C@@H](O[C@@H]%10O[C@@H]([C@H](O)[C@H](O[C@@H]%11O[C@@H]([C@@H](O[C@@H]%12O[C@@H]([C@H](O)[C@H](O[C@H]%13O[C@@H]([C@H](O)[C@H](O)[C@H]%13NC(=O)C)CO)[C@H]%12O[C@@H]%14O[C@H]([C@@H](O)[C@@H](O)[C@@H]%14O)C)CO)[C@H](O)[C@H]%11NC(=O)C)CO)[C@H]%10O)CO)[C@H](O)[C@H]9NC(=O)C)CO GlyGen:G74537VZ|GlyTouCan:G74537VZ chebi_ontology owl:Class CHEBI:160984 biolink:NamedThing Asp-Trp-Tyr tmp52fbn6jp_chebi_relaxed.owl (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid 0 C24H26N4O7 InChI=1S/C24H26N4O7/c25-17(11-21(30)31)22(32)27-19(10-14-12-26-18-4-2-1-3-16(14)18)23(33)28-20(24(34)35)9-13-5-7-15(29)8-6-13/h1-8,12,17,19-20,26,29H,9-11,25H2,(H,27,32)(H,28,33)(H,30,31)(H,34,35)/t17-,19-,20-/m0/s1 GHAHOJDCBRXAKC-IHPCNDPISA-N 482.493 482.18015 O=C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)CC=2C=3C(NC2)=CC=CC3 chebi_ontology owl:Class CHEBI:60423 biolink:NamedThing Man-beta1-6-Ins-1-P-Cer(t20:0/2-OH-26:0) A mannosylated ceramide phosphoinositol compound having a hexacosanyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long chain base, and hydroxylation at C-2 of the very long chain fatty acid. tmp52fbn6jp_chebi_relaxed.owl 1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl hydrogen phosphate]|mannosylinositol phosphorylceramide C (C26)|MIPC-3 (C26)|mannosylinositol phosphorylceramide C (20:0/26:0)|(2S,3S)-3,4-dihydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate|MIPC-C (C26) 0 C58H114NO18P InChI=1S/C58H114NO18P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-45(62)57(71)59-43(47(63)44(61)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)42-74-78(72,73)77-56-53(69)51(67)50(66)52(68)55(56)76-58-54(70)49(65)48(64)46(41-60)75-58/h43-56,58,60-70H,3-42H2,1-2H3,(H,59,71)(H,72,73)/t43-,44?,45?,46+,47-,48+,49-,50+,51+,52-,53+,54-,55+,56+,58?/m0/s1 CWEXLYXSENWVHM-GYQSHBNNSA-N 1144.49540 1143.77735 CCCCCCCCCCCCCCCCCCCCCCCCC(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 LIPID_MAPS_instance:LMSP03030004|PMID:9368039|PMID:18296751 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. tmp52fbn6jp_chebi_relaxed.owl MIPC(t20:0)|mannosylinositol C20 phosphophytoceramide 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:112095 biolink:NamedThing N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(2-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C28H36N4O5 InChI=1S/C28H36N4O5/c1-18-15-32(26(33)14-21-7-5-6-12-29-21)19(2)17-37-24-11-10-22(30-27(34)20-8-9-20)13-23(24)28(35)31(3)16-25(18)36-4/h5-7,10-13,18-20,25H,8-9,14-17H2,1-4H3,(H,30,34)/t18-,19-,25+/m1/s1 HCZWFODQKFSZHJ-RRQZXNHTSA-N 508.610 508.26857 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)CC4=CC=CC=N4 LINCS:LSM-23508 chebi_ontology owl:Class CHEBI:139254 biolink:NamedThing 9-cis-4-oxoretinoate A retinoid anion that is the conjugate base of 9-cis-4-oxoretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate|9-cis-4-oxoretinoate|9-cis-4-ketoretinoate|(9cis)-4-oxoretinoate|4-oxo-9-cis-retinoate(1-) -1 C20H25O3 InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/p-1/b8-6+,10-9+,14-7-,15-13+ GGCUJPCCTQNTJF-NAXRMXIQSA-M 313.411 313.18092 C1C(C(=C(C(C1)=O)C)\C=C\C(=C/C=C/C(=C/C(=O)[O-])/C)\C)(C)C PMID:14532297 chebi_ontology owl:Class CHEBI:35902 biolink:NamedThing oxo monocarboxylic acid anion tmp52fbn6jp_chebi_relaxed.owl oxo monocarboxylic acid anions CHEBI:35178|CHEBI:35901 chebi_ontology owl:Class CHEBI:167987 biolink:NamedThing Simmondsin tmp52fbn6jp_chebi_relaxed.owl (2Z)-2-[(2S,3R,4S,6R)-2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile 0 C16H25NO9 InChI=1S/C16H25NO9/c1-23-9-5-8(7(3-4-17)11(19)15(9)24-2)25-16-14(22)13(21)12(20)10(6-18)26-16/h3,8-16,18-22H,5-6H2,1-2H3/b7-3+/t8-,9+,10-,11+,12-,13+,14-,15+,16-/m1/s1 KURSRHBVYUACKS-XGYNEUJOSA-N 375.374 375.15293 O([C@@H]/1C[C@H](OC)[C@H](OC)[C@@H](O)\C1=C\C#N)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO CAS:51771-52-9|Chemspider:4941947 chebi_ontology owl:Class CHEBI:50255 biolink:NamedThing alpha-D-allofuranose tmp52fbn6jp_chebi_relaxed.owl alpha-D-allofuranose|WURCS=2.0/1,1,0/[a2222h-1a_1-4]/1/ 0 C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6+/m1/s1 AVVWPBAENSWJCB-RXRWUWDJSA-N 180.15588 180.06339 [H][C@@]1(O[C@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO GlyTouCan:G61488WF|Beilstein:1723607|GlyGen:G61488WF chebi_ontology owl:Class CHEBI:50254 biolink:NamedThing D-allofuranose tmp52fbn6jp_chebi_relaxed.owl WURCS=2.0/1,1,0/[a2222h-1x_1-4]/1/|D-allofuranose 0 C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6?/m1/s1 AVVWPBAENSWJCB-CBPJZXOFSA-N 180.15588 180.06339 [H][C@@]1(OC(O)[C@H](O)[C@@H]1O)[C@H](O)CO GlyGen:G06107IE|GlyTouCan:G06107IE|Beilstein:6053438 chebi_ontology owl:Class CHEBI:155824 biolink:NamedThing GSK2181236A A biphenyl that is 1,1'-biphenyl substituted by a methyl group at position 3, a (2-{6-[4-carboxy-5-(trifluoromethyl)-1H-pyrazol-1-yl]pyridin-2-yl}phenoxy)methyl group at position 4 and by a trifluoromethoxy at position 4'. It is a potent guanylate cyclase activator. tmp52fbn6jp_chebi_relaxed.owl 1-[6-(2-{[3-methyl-4'-(trifluoromethoxy)[biphenyl]-4-yl]methoxy}phenyl)pyridin-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid|GSK-2181236A|1-(6-{2-[({3-methyl-4'-[(trifluoromethyl)oxy]-4-biphenylyl}methyl)oxy]phenyl}-2-pyridinyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid|GSK 2181236A 0 C31H21F6N3O4 InChI=1S/C31H21F6N3O4/c1-18-15-20(19-11-13-22(14-12-19)44-31(35,36)37)9-10-21(18)17-43-26-7-3-2-5-23(26)25-6-4-8-27(39-25)40-28(30(32,33)34)24(16-38-40)29(41)42/h2-16H,17H2,1H3,(H,41,42) YNDMDCJWXXDPFE-UHFFFAOYSA-N 613.516 613.14363 C=1C=C(C=CC1C=2C=CC(=C(C2)C)COC=3C=CC=CC3C=4N=C(C=CC4)N5C(=C(C=N5)C(O)=O)C(F)(F)F)OC(F)(F)F CAS:1160426-89-0|PMID:22783192|PMID:25645316|PMID:27853261|PMID:25302549 chebi_ontology owl:Class CHEBI:38210 biolink:NamedThing aminonaphthalenesulfonic acid A naphthalenesulfonic acid having at least one amino substituent. tmp52fbn6jp_chebi_relaxed.owl aminonaphthalenesulfonic acid 0 C10H9NO3S 223.250 223.03031 chebi_ontology owl:Class CHEBI:36336 biolink:NamedThing naphthalenesulfonic acid tmp52fbn6jp_chebi_relaxed.owl naphthalenesulfonic acids chebi_ontology owl:Class CHEBI:1178 biolink:NamedThing (2S)-2-isopropylmalate(2-) A 2-isopropylmalate(2-) with S-configuration at the chiral centre. tmp52fbn6jp_chebi_relaxed.owl (2S)-2-Isopropylmalate|(2S)-2-isopropylmalate|(2S)-2-hydroxy-2-(propan-2-yl)butanedioate -2 C7H10O5 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)/p-2/t7-/m0/s1 BITYXLXUCSKTJS-ZETCQYMHSA-L 174.152 174.05392 C(C(=O)[O-])[C@](C(=O)[O-])(O)C(C)C MetaCyc:3-CARBOXY-3-HYDROXY-ISOCAPROATE|KEGG:C02504 chebi_ontology owl:Class CHEBI:167114 biolink:NamedThing 2-hydroxydicarboxylate(2-) Any dicarboxylic acid carrying a hydroxy group on the carbon atom at position alpha to the carboxy group. Major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl a 2-hydroxydicarboxylate -2 C3HO5R2 117.037 116.98240 C(C(*C([O-])=O)(O)*)([O-])=O chebi_ontology owl:Class CHEBI:103117 biolink:NamedThing N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-isoxazolecarboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C21H28N4O5 InChI=1S/C21H28N4O5/c1-13-10-22-14(2)12-29-18-9-15(24-20(26)17-7-8-23-30-17)5-6-16(18)21(27)25(3)11-19(13)28-4/h5-9,13-14,19,22H,10-12H2,1-4H3,(H,24,26)/t13-,14-,19-/m0/s1 UYCGUZMTEQILNL-NJSLBKSFSA-N 416.472 416.20597 C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=NO3)C(=O)N(C[C@@H]1OC)C)C LINCS:LSM-14462 chebi_ontology owl:Class CHEBI:145007 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(t18:0)(1-) tmp52fbn6jp_chebi_relaxed.owl 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-acylphytosphingosine(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-acyl-4R-hydroxysphinganine(1-)|a neolactoside IV(3)-beta-[NeuAc-alpha-(2->3)-Gal-beta-(1->3)-[Fuc-alpha-(1->4)]-GlcNAc],III(3)-alpha-Fuc-nLc4Cer(t18:0)|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(t18:0)(1-) -1 C82H140N4O50R 1981.989 1980.85353 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]([C@@H](CCCCCCCCCCCCCC)O)O)NC(=O)*)O)O)O)NC(C)=O chebi_ontology owl:Class CHEBI:115729 biolink:NamedThing 4-methyl-N-[4-(4-morpholinyl)phenyl]benzamide tmp52fbn6jp_chebi_relaxed.owl 0 C18H20N2O2 InChI=1S/C18H20N2O2/c1-14-2-4-15(5-3-14)18(21)19-16-6-8-17(9-7-16)20-10-12-22-13-11-20/h2-9H,10-13H2,1H3,(H,19,21) SEUFBHGLOPINDD-UHFFFAOYSA-N 296.364 296.15248 CC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)N3CCOCC3 LINCS:LSM-27186 chebi_ontology owl:Class CHEBI:63986 biolink:NamedThing eoxin E4 A leukotriene that is the 14R-(S-cysteinyl),15S-hydroxy derivative of (5Z,8Z,10E,12E)-icosa-7,9,11,14-tetraenoic acid. tmp52fbn6jp_chebi_relaxed.owl 14,15-Leukotriene E4|14,15-LTE4|15S-hydroxy,14R-(S-cysteinyl)-5Z,8Z,10E,12E-eicosatetraenoic acid|S-[(6S,7R,8E,10E,12Z,15Z)-19-carboxy-6-hydroxynonadeca-8,10,12,15-tetraen-7-yl]-L-cysteine|(5Z,8Z,10E,12E,14R,15S)-14-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-15-hydroxyicosa-5,8,10,12-tetraenoic acid|EXE4 0 C23H37NO5S InChI=1S/C23H37NO5S/c1-2-3-12-15-20(25)21(30-18-19(24)23(28)29)16-13-10-8-6-4-5-7-9-11-14-17-22(26)27/h4,6-10,13,16,19-21,25H,2-3,5,11-12,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b6-4-,9-7-,10-8+,16-13+/t19-,20-,21+/m0/s1 JLJNENVYAVKECZ-HRXVJLLUSA-N 439.60900 439.23924 CCCCC[C@H](O)[C@H](SC[C@H](N)C(O)=O)\C=C\C=C\C=C/C\C=C/CCCC(O)=O Reaxys:19521974|Patent:US2009247634|Patent:WO2008001079|LIPID_MAPS_instance:LMFA03020033 chebi_ontology owl:Class CHEBI:25029 biolink:NamedThing leukotriene Any icosanoid from that family of C20 polyunsaturated fatty acids and their derivatives generated by leukocytes from arachidonic acid, each member having four double bonds of which three are conjugated. tmp52fbn6jp_chebi_relaxed.owl Leukotriene|leucotrienes|leucotriene|leukotrienes|leukotriene|Leukotrien PMID:9526099|LIPID_MAPS_class:LMFA0302|PMID:10922142|PMID:8842590|PMID:6129158|PMID:6311078|PMID:3001504|PMID:15794321|PMID:9561094|PMID:6293196 chebi_ontology owl:Class CHEBI:37184 biolink:NamedThing lead hydride tmp52fbn6jp_chebi_relaxed.owl hydrides of lead|lead hydrides chebi_ontology owl:Class CHEBI:37185 biolink:NamedThing lead coordination entity tmp52fbn6jp_chebi_relaxed.owl lead coordination entity|lead coordination entities|lead coordination compounds chebi_ontology owl:Class CHEBI:151528 biolink:NamedThing N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(3R,4R,5S,6R)-3-Acetamido-2-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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 tmp52fbn6jp_chebi_relaxed.owl WURCS=2.0/4,5,4/[a2122h-1x_1-5_2*NCC/3=O][a2112h-1b_1-5][a1221m-1a_1-5][a2112h-1a_1-5_2*NCC/3=O]/1-2-3-4-3/a3-b1_a4-e1_b2-c1_b3-d1|Fuc(a1-2)[GalNAc(a1-3)]Gal(b1-3)[Fuc(a1-4)]GlcNAc|6-deoxy-alpha-L-galacto-hexopyranosyl-(1->2)-[2-acetamido-2-deoxy-alpha-D-galacto-hexopyranosyl-(1->3)]-beta-D-galacto-hexopyranosyl-(1->3)-[6-deoxy-alpha-L-galacto-hexopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-gluco-hexopyranose 0 C34H58N2O24 InChI=1S/C34H58N2O24/c1-8-17(42)22(47)24(49)32(52-8)57-26-14(7-39)54-30(51)16(36-11(4)41)27(26)58-34-29(60-33-25(50)23(48)18(43)9(2)53-33)28(20(45)13(6-38)56-34)59-31-15(35-10(3)40)21(46)19(44)12(5-37)55-31/h8-9,12-34,37-39,42-51H,5-7H2,1-4H3,(H,35,40)(H,36,41)/t8-,9-,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 HMUQLSAHDIPLNX-YLVUNLRFSA-N 878.828 878.33795 O([C@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](OC(O)[C@@H]1NC(=O)C)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]4NC(=O)C)CO)[C@H]3O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO GlyGen:G48600JD|GlyTouCan:G48600JD chebi_ontology owl:Class CHEBI:68038 biolink:NamedThing 12-O-deacetyl-12-epi-19-deoxy-21-hydroxyscalarin A scalarane sesterterpenoid that is 12-O-deacetyl-12-epi-19-deoxy-scalarin substituted by an additional hydroxy group at position 21. It has been isolated from the sponge, Hyattella species. tmp52fbn6jp_chebi_relaxed.owl (5aS,5bR,7aR,8R,11aR,11bR,13R,13aS,13bR)-13-hydroxy-8-(hydroxymethyl)-5b,8,11a,13a-tetramethyl-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydrochryseno[1,2-c]furan-3(1H)-one 0 C25H38O4 InChI=1S/C25H38O4/c1-22(14-26)9-5-10-23(2)17(22)8-11-24(3)18-7-6-15-16(13-29-21(15)28)25(18,4)20(27)12-19(23)24/h6,16-20,26-27H,5,7-14H2,1-4H3/t16-,17-,18-,19+,20+,22-,23-,24-,25+/m0/s1 LXWMXTKOJPFGPW-NFXGRNOLSA-N 402.56680 402.27701 C[C@@]1(CO)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)[C@]2(C)[C@H]3COC(=O)C3=CC[C@@H]12 Reaxys:15815956|PMID:21341710 chebi_ontology owl:Class CHEBI:59370 biolink:NamedThing scalarane sesterterpenoid A class of sesterterpenoids based on the structure of the hypothetical sesterterpene scalarane. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:160136 biolink:NamedThing Lys-Met-Ala tmp52fbn6jp_chebi_relaxed.owl (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylsulanylbutanoyl]amino]propanoic acid 0 C14H28N4O4S InChI=1S/C14H28N4O4S/c1-9(14(21)22)17-13(20)11(6-8-23-2)18-12(19)10(16)5-3-4-7-15/h9-11H,3-8,15-16H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/t9-,10-,11-/m0/s1 URGPVYGVWLIRGT-DCAQKATOSA-N 348.460 348.18313 S(CC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(O)=O)C chebi_ontology owl:Class CHEBI:152849 biolink:NamedThing CID 91859303 tmp52fbn6jp_chebi_relaxed.owl 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->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)-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|WURCS=2.0/5,14,13/[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]/1-1-2-3-1-4-5-1-4-5-3-1-4-5/a4-b1_b4-c1_c3-d1_c6-k1_d2-e1_d6-h1_e4-f1_f3-g2_h4-i1_i3-j2_k2-l1_l4-m1_m3-n2|NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-2)[NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-6)]Man(a1-3)[NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-2)Man(a1-6)]Man(b1-4)GlcNAc(b1-4)b-GlcNAc 0 C109H178N8O80 InChI=1S/C109H178N8O80/c1-26(130)110-51-34(138)9-107(104(165)166,192-84(51)59(144)37(141)12-118)195-88-64(149)41(16-122)174-99(76(88)161)186-80-45(20-126)178-94(55(69(80)154)114-30(5)134)171-24-49-63(148)74(159)92(191-97-58(117-33(8)137)72(157)83(48(23-129)181-97)188-101-78(163)90(66(151)43(18-124)176-101)197-109(106(169)170)11-36(140)53(112-28(3)132)86(194-109)61(146)39(143)14-120)103(183-49)189-87-67(152)50(182-98(75(87)160)185-81-46(21-127)179-95(56(70(81)155)115-31(6)135)184-79-44(19-125)173-93(164)54(68(79)153)113-29(4)133)25-172-102-91(73(158)62(147)40(15-121)177-102)190-96-57(116-32(7)136)71(156)82(47(22-128)180-96)187-100-77(162)89(65(150)42(17-123)175-100)196-108(105(167)168)10-35(139)52(111-27(2)131)85(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 ACXXXVHOQWBHIX-IJTKJXGMSA-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@@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@]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[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 GlyGen:G66765ZA|GlyTouCan:G66765ZA chebi_ontology owl:Class CHEBI:29036 biolink:NamedThing copper(2+) An ion of copper carrying a double positive charge. tmp52fbn6jp_chebi_relaxed.owl copper(2+) ion|COPPER (II) ION|cupric ion|copper(2+)|copper(II) cation|Cu2+|Cu(II)|Cu(2+)|copper, ion (Cu2+) +2 Cu InChI=1S/Cu/q+2 JPVYNHNXODAKFH-UHFFFAOYSA-N 63.54600 62.92850 [Cu++] Reaxys:3587177|PMID:24168430|PMID:23900424|CAS:15158-11-9|Gmelin:6855|PDBeChem:CU CHEBI:20882|CHEBI:49550|CHEBI:23380 chebi_ontology owl:Class CHEBI:30412 biolink:NamedThing monoatomic dication tmp52fbn6jp_chebi_relaxed.owl monoatomic dications|divalent inorganic cations|Divalent cation +2 0.00000 [*++] KEGG:C00572 CHEBI:4665|CHEBI:23856 chebi_ontology owl:Class CHEBI:71411 biolink:NamedThing beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc beta-D-GlcpNAc-(1->6)-D-GalpNAc in which the anomeric configuration of the reducing-end GalNAc residue is alpha. tmp52fbn6jp_chebi_relaxed.owl GlcNAcb1-6GalNAca|2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-alpha-D-galactopyranose|2-acetamido-6-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-alpha-D-galactopyranose|GlcNAcbeta1-6GalNAcalpha|WURCS=2.0/2,2,1/[a2112h-1a_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O]/1-2/a6-b1|N-acetyl-beta-D-glucosaminyl-(1->6)-N-acetyl-alpha-D-galactosamine|beta-D-GlcNAc-(1->6)-alpha-D-GalNAc 0 C16H28N2O11 InChI=1S/C16H28N2O11/c1-5(20)17-9-13(24)12(23)8(28-15(9)26)4-27-16-10(18-6(2)21)14(25)11(22)7(3-19)29-16/h7-16,19,22-26H,3-4H2,1-2H3,(H,17,20)(H,18,21)/t7-,8-,9-,10-,11-,12+,13-,14-,15+,16-/m1/s1 ZNYQSCCJIAFAQX-FJSBWOFQSA-N 424.40030 424.16931 CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O PMID:25568069|PMID:31537530|PMID:19443021|GlyTouCan:G00041MO|GlyGen:G00041MO chebi_ontology owl:Class CHEBI:61580 biolink:NamedThing beta-D-GlcpNAc-(1->6)-D-GalpNAc An amino disaccharide consisting of N-acetyl-D-galactosamine having a N-acetyl-beta-D-glucosaminyl residue attached at the 6-position. tmp52fbn6jp_chebi_relaxed.owl N-acetyl-beta-D-glucosaminyl-(1->6)-N-acetyl-D-galactosamine|2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-D-galactopyranose|WURCS=2.0/2,2,1/[a2112h-1x_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O]/1-2/a6-b1|(GalNAc)1 (GlcNAc)1|2-acetamido-6-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-D-galactopyranose|beta-D-GlcNAc-(1->6)-D-GalNAc 0 C16H28N2O11 InChI=1S/C16H28N2O11/c1-5(20)17-9-13(24)12(23)8(28-15(9)26)4-27-16-10(18-6(2)21)14(25)11(22)7(3-19)29-16/h7-16,19,22-26H,3-4H2,1-2H3,(H,17,20)(H,18,21)/t7-,8-,9-,10-,11-,12+,13-,14-,15?,16-/m1/s1 ZNYQSCCJIAFAQX-CHCYTSQNSA-N 424.403 424.16931 O1[C@@H]([C@H](O)[C@H](O)[C@@H](NC(=O)C)C1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO Reaxys:7575324|GlyGen:G37619KE|KEGG:G02165|GlyTouCan:G37619KE chebi_ontology owl:Class CHEBI:163363 biolink:NamedThing Ser-Phe-Phe tmp52fbn6jp_chebi_relaxed.owl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid 0 C21H25N3O5 InChI=1S/C21H25N3O5/c22-16(13-25)19(26)23-17(11-14-7-3-1-4-8-14)20(27)24-18(21(28)29)12-15-9-5-2-6-10-15/h1-10,16-18,25H,11-13,22H2,(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1 RRVFEDGUXSYWOW-BZSNNMDCSA-N 399.447 399.17942 O=C(N[C@@H](CC1=CC=CC=C1)C(O)=O)[C@@H](NC(=O)[C@@H](N)CO)CC2=CC=CC=C2 chebi_ontology owl:Class CHEBI:145699 biolink:NamedThing pyridazinium ion An organic cation resulting from the protonation of one of the nitrogens of pyridazine or its derivatives. tmp52fbn6jp_chebi_relaxed.owl pyridazinium ions chebi_ontology owl:Class CHEBI:25697 biolink:NamedThing organic cation Any organic ion with a net positive charge. tmp52fbn6jp_chebi_relaxed.owl organic cations chebi_ontology owl:Class CHEBI:72554 biolink:NamedThing Ins-1-P-Cer(d20:0/16:0)(1-) An inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as hexadecanoyl; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl inositol-P-ceramide-A (20:0/16:0)|(2S,3R)-2-(hexadecanoylamino)-3-hydroxyicosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate|IPC-A 20:0/16:0 -1 C42H83NO11P InChI=1S/C42H84NO11P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-35(44)34(33-53-55(51,52)54-42-40(49)38(47)37(46)39(48)41(42)50)43-36(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h34-35,37-42,44,46-50H,3-33H2,1-2H3,(H,43,45)(H,51,52)/p-1/t34-,35+,37-,38-,39+,40+,41+,42-/m0/s1 WCQSACMVRHUITM-SUCBYGEVSA-M 809.08280 808.57092 CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC chebi_ontology owl:Class CHEBI:75477 biolink:NamedThing Ins-1-P-Cer-A 36:0(1-) An Ins-1-P-Cer A(1-) in which the acyl group and the ceramide base contain a total of 36 carbons and 0 double bonds. Major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl inositol-P-ceramide A 36:0(1-)|IPC-A 36:0(1-) -1 C42H83NO11P 808.5703341 808.57037 O[C@H](C[*])[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)C[*] chebi_ontology owl:Class CHEBI:124524 biolink:NamedThing 4-[[[(2S,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid tmp52fbn6jp_chebi_relaxed.owl 0 C27H37N3O5 InChI=1S/C27H37N3O5/c1-18-14-30(19(2)17-31)26(32)13-22-12-23(28(3)4)10-11-24(22)35-25(18)16-29(5)15-20-6-8-21(9-7-20)27(33)34/h6-12,18-19,25,31H,13-17H2,1-5H3,(H,33,34)/t18-,19+,25+/m0/s1 AULWKOGNKWVKDZ-OSWQYVSFSA-N 483.601 483.27332 C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@H](C)CO LINCS:LSM-35966 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. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:119899 biolink:NamedThing 5-(4-chlorophenyl)-N-[4-(4-methyl-1-piperazinyl)phenyl]-2-furancarboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C22H22ClN3O2 InChI=1S/C22H22ClN3O2/c1-25-12-14-26(15-13-25)19-8-6-18(7-9-19)24-22(27)21-11-10-20(28-21)16-2-4-17(23)5-3-16/h2-11H,12-15H2,1H3,(H,24,27) QONRQALSXOAURD-UHFFFAOYSA-N 395.883 395.14005 CN1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)C4=CC=C(C=C4)Cl LINCS:LSM-31343 chebi_ontology owl:Class CHEBI:109424 biolink:NamedThing bis(3-methylbenzylidene)hydrazine tmp52fbn6jp_chebi_relaxed.owl 1-(3-methylphenyl)-N-[(3-methylphenyl)methylideneamino]methanimine|bis(3-methylbenzylidene)hydrazine 0 C16H16N2 InChI=1S/C16H16N2/c1-13-5-3-7-15(9-13)11-17-18-12-16-8-4-6-14(2)10-16/h3-12H,1-2H3 WHDOTVYJQXLOJU-UHFFFAOYSA-N 236.312 236.13135 CC1=CC=CC(=C1)C=NN=CC2=CC(=CC=C2)C LINCS:LSM-20822 chebi_ontology owl:Class CHEBI:134360 biolink:NamedThing azine An organonitrogen compound of general structure RCH=N-N=CHR or RR'C=N-N=CRR'. tmp52fbn6jp_chebi_relaxed.owl 0 C2N2R4 52.035 52.00615 N(N=C(*)*)=C(*)* Wikipedia:Azine chebi_ontology owl:Class CHEBI:47885 biolink:NamedThing dinucleotide tmp52fbn6jp_chebi_relaxed.owl Dinucleotide|dinucleotides 0 C10H18O13P2R2 408.190 408.02226 KEGG:C01910 CHEBI:4626|CHEBI:23823|CHEBI:13207 chebi_ontology owl:Class CHEBI:61293 biolink:NamedThing adenyl nucleotide A nucleotide having adenine as the base. tmp52fbn6jp_chebi_relaxed.owl adenine nucleotide chebi_ontology owl:Class CHEBI:26395 biolink:NamedThing purine nucleotide Any nucleotide that has a purine nucleobase. tmp52fbn6jp_chebi_relaxed.owl purine nucleotides chebi_ontology owl:Class CHEBI:42037 biolink:NamedThing 4'-deoxy-4'-iododoxorubicinium tmp52fbn6jp_chebi_relaxed.owl 4'-DEOXY-4'-IODODOXORUBICIN|(2S,3S,4S,6R)-3-iodo-2-methyl-6-{[(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}tetrahydro-2H-pyran-4-aminium +1 C27H29INO10 InChI=1S/C27H28INO10/c1-10-22(28)13(29)6-17(38-10)39-15-8-27(36,16(31)9-30)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,30,33,35-36H,6-9,29H2,1-2H3/p+1/t10-,13-,15-,17-,22+,27-/m0/s1 PDQGEKGUTOTUNV-TZSSRYMLSA-O 654.42437 654.08307 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](I)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO PDBeChem:DM7 chebi_ontology owl:Class CHEBI:37142 biolink:NamedThing organoiodine compound An organoiodine compound is a compound containing at least one carbon-iodine bond. tmp52fbn6jp_chebi_relaxed.owl organoiodine compound|organoiodine compounds 0 IR 126.904 126.90447 *I Wikipedia:Organoiodine_compound|MetaCyc:Organoiodine-Compounds chebi_ontology owl:Class CHEBI:123484 biolink:NamedThing 2-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]benzamide tmp52fbn6jp_chebi_relaxed.owl 0 C22H27FN2O5S InChI=1S/C22H27FN2O5S/c23-19-9-5-4-8-18(19)22(27)25-20-11-10-17(30-21(20)14-26)12-13-24-31(28,29)15-16-6-2-1-3-7-16/h1-9,17,20-21,24,26H,10-15H2,(H,25,27)/t17-,20-,21-/m1/s1 GXRAKWRWAOCDKZ-DUXKGJEZSA-N 450.526 450.16247 C1C[C@H]([C@H](O[C@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NC(=O)C3=CC=CC=C3F LINCS:LSM-34926 chebi_ontology owl:Class CHEBI:65274 biolink:NamedThing 5-methylcytosin-1-yl group An organic group obtained by removal of the hydrogen attached to the nitrogen at position 1 from 5-methylcytosine. tmp52fbn6jp_chebi_relaxed.owl 5-methylcytosine group 0 C5H6N3O 124.12060 124.05109 C=1(C(=CN(C(N1)=O)*)C)N chebi_ontology owl:Class CHEBI:52495 biolink:NamedThing pyrimidinyl group An organic heterocyclyl group consisting of a pyrimidine with a free valence at one of the ring atoms. tmp52fbn6jp_chebi_relaxed.owl pyrimidinyl groups chebi_ontology owl:Class CHEBI:66576 biolink:NamedThing leufolin B A flavanone glycoside that is 6,8,4'-trihydroxyflavanone attached to a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. Isolated from Leucas urticifolia, it acts as a cholinesterase inhibitor. tmp52fbn6jp_chebi_relaxed.owl 4-[(2S)-6,8-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-2-yl]phenyl 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside|{6-[4-(6,8-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3,5-dihydroxytetrahydro-2Hpyran-2-yl}methyl-(E)-3(4-hydroxyphenyl)-2-propenoate 0 C30H28O12 InChI=1S/C30H28O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-26(36)27(37)28(38)30(42-24)40-19-8-4-16(5-9-19)23-13-21(33)20-11-18(32)12-22(34)29(20)41-23/h1-12,23-24,26-28,30-32,34,36-38H,13-14H2/b10-3+/t23-,24+,26+,27-,28+,30+/m0/s1 QVEGPDNSRBIZKA-QXAKUUBASA-N 580.53610 580.15808 O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3cc(O)cc(O)c3O2)[C@H](O)[C@H]1O PMID:17909500|Reaxys:11126780 chebi_ontology owl:Class CHEBI:38749 biolink:NamedThing dihydroxyflavanone Any hydroxyflavanone carrying two hydroxy substituents. tmp52fbn6jp_chebi_relaxed.owl dihydroxyflavanones chebi_ontology owl:Class CHEBI:124715 biolink:NamedThing N-[(2R,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]-4-methoxybenzenesulfonamide tmp52fbn6jp_chebi_relaxed.owl 0 C28H39N3O6S InChI=1S/C28H39N3O6S/c1-19-15-31(20(2)18-32)28(33)14-22-13-23(29-38(34,35)25-10-8-24(36-4)9-11-25)7-12-26(22)37-27(19)17-30(3)16-21-5-6-21/h7-13,19-21,27,29,32H,5-6,14-18H2,1-4H3/t19-,20-,27+/m1/s1 UJDQBCQJOGKHTG-DVHCVUMVSA-N 545.693 545.25596 C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4CC4)[C@H](C)CO LINCS:LSM-36157 chebi_ontology owl:Class CHEBI:48325 biolink:NamedThing 5-(1-hydroxybutan-2-yl)isolongifol-5-ene tmp52fbn6jp_chebi_relaxed.owl 2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl)butan-1-ol|2-[(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl]butan-1-ol 0 C19H32O InChI=1S/C19H32O/c1-6-13(12-20)15-8-9-17(2,3)19-10-7-14(11-19)18(4,5)16(15)19/h13-14,20H,6-12H2,1-5H3/t13?,14-,19-/m0/s1 VTDPAWJRKGTFMY-YYVQVQHNSA-N 276.45678 276.24532 CCC(CO)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1 Patent:WO2007030963 chebi_ontology owl:Class CHEBI:48418 biolink:NamedThing isolongifolane sesquiterpenoid tmp52fbn6jp_chebi_relaxed.owl isolongifolane sesquiterpenoid|isolongifolane sesquiterpenoids chebi_ontology owl:Class CHEBI:140293 biolink:NamedThing 7,8-epoxy,17-hydroxy-(9E,11E,13Z,15E,19Z)-docosapentaenoate A docosanoid anion that is the conjugate base of 7,8-epoxy,17-hydroxy-(9E,11E,13Z,15E,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl 7,8-epoxy,17-HDPA(n-3)(1-)|6-{3-[(1E,3E,5Z,7E,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaen-1-yl]oxiran-2-yl}hexanoate|(9E,11E,13Z,15E,19Z)-7,8-epoxy,17-hydroxydocosapentaenate|7,8-epoxy,17-hydroxy-omega-3-docosapentaenoate -1 C22H31O4 InChI=1S/C22H32O4/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20-21(26-20)17-12-8-13-18-22(24)25/h3-7,9-11,15-16,19-21,23H,2,8,12-14,17-18H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,9-3-,15-10+,16-11+ BZKRUVANVNUJOK-HBVUTLMMSA-M 359.480 359.22278 [O-]C(CCCCCC1C(/C=C/C=C/C=C\C=C\C(C/C=C\CC)O)O1)=O chebi_ontology owl:Class CHEBI:1189 biolink:NamedThing 2-methoxyestrone A 17-oxo steroid that is estrone in which the hydrogen at position 2 has been replaced by a methoxy group. tmp52fbn6jp_chebi_relaxed.owl 2-methoxyestrone|2-Methoxyestrone|3=hydroxy-2-methoxyestra-1,3,5(10)-trien-17-one 0 C19H24O3 InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1 WHEUWNKSCXYKBU-QPWUGHHJSA-N 300.39206 300.17254 [H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(OC)cc21 PMID:14577664|PMID:21488127|KEGG:C05299|LIPID_MAPS_instance:LMST02010033|CAS:362-08-3 chebi_ontology owl:Class CHEBI:36132 biolink:NamedThing alicyclic ketone A cyclic ketone in which the carbocyclic ring structure which may be saturated or unsaturated, but may not be a benzenoid or other aromatic system. tmp52fbn6jp_chebi_relaxed.owl alicyclic ketones|alicyclic ketone chebi_ontology owl:Class CHEBI:110938 biolink:NamedThing N-[(3S,9R,10S)-12-[(2R)-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 tmp52fbn6jp_chebi_relaxed.owl 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-MVPDCNEZSA-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-22382 chebi_ontology owl:Class CHEBI:63303 biolink:NamedThing dTDP-3-dehydro-6-deoxy-alpha-D-galactose(2-) A doubly-charged nucleotide-sugar oxoanion arsing from deprotonation of the diphosphate OH groups of dTDP-3-dehydro-6-deoxy-alpha-D-galactose; major microspecies at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl dTDP-3-dehydro-6-deoxy-alpha-D-galactose|thymidine 5'-{3-[6-deoxy-alpha-D-xylo-hexopyranosyl] diphosphate} -2 C16H22N2O15P2 InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,11+,13-,15-/m1/s1 GTUIYEAZCHHLMA-FFPQXXRNSA-L 544.29780 544.05064 C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@H]1O PMID:12740380 chebi_ontology owl:Class CHEBI:59737 biolink:NamedThing nucleotide-sugar oxoanion Any nucleotide-sugar in which one or more of the diphosphate OH groups has been deprotonated. tmp52fbn6jp_chebi_relaxed.owl nucleotide-sugar oxoanions chebi_ontology owl:Class CHEBI:71171 biolink:NamedThing (3beta)-3,27-dihydroxyolean-12-en-28-oic acid A pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at 3beta and 27-positions and a carboxy group at position 28. tmp52fbn6jp_chebi_relaxed.owl (3beta)-3,27-dihydroxyolean-12-en-28-oic acid 0 C30H48O4 InChI=1S/C30H48O4/c1-25(2)13-14-29(24(33)34)15-16-30(18-31)19(20(29)17-25)7-8-22-27(5)11-10-23(32)26(3,4)21(27)9-12-28(22,30)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21-,22+,23-,27-,28+,29-,30-/m0/s1 ADBMMSFXIFGNAX-MDAIVZGXSA-N 472.69970 472.35526 [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(CO)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O Reaxys:3018293 chebi_ontology owl:Class CHEBI:23824 biolink:NamedThing diol A compound that contains two hydroxy groups, generally assumed to be, but not necessarily, alcoholic. Aliphatic diols are also called glycols. tmp52fbn6jp_chebi_relaxed.owl diols Wikipedia:Diol chebi_ontology owl:Class CHEBI:111332 biolink:NamedThing N-[(2S)-3-(1H-indol-3-yl)-1-[(3-methoxy-5-nitro-4-oxo-1-cyclohexa-2,5-dienylidene)methylhydrazo]-1-oxopropan-2-yl]carbamic acid 2-methylpropyl ester tmp52fbn6jp_chebi_relaxed.owl 0 C24H27N5O7 InChI=1S/C24H27N5O7/c1-14(2)13-36-24(32)27-19(10-16-12-25-18-7-5-4-6-17(16)18)23(31)28-26-11-15-8-20(29(33)34)22(30)21(9-15)35-3/h4-9,11-12,14,19,25-26H,10,13H2,1-3H3,(H,27,32)(H,28,31)/t19-/m0/s1 KXYRICUOIGNZDX-IBGZPJMESA-N 497.501 497.19105 CC(C)COC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NNC=C3C=C(C(=O)C(=C3)OC)[N+](=O)[O-] LINCS:LSM-22788 chebi_ontology owl:Class CHEBI:31275 biolink:NamedThing betamethasone acetate tmp52fbn6jp_chebi_relaxed.owl 9-fluoro-11beta,17-dihydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-21-yl acetate|9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 21-acetate 0 C24H31FO6 InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1 AKUJBENLRBOFTD-QZIXMDIESA-N 434.49774 434.21047 [H][C@@]12C[C@H](C)[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C CAS:987-24-6|Drug_Central:349|Beilstein:3228669|KEGG:D01402|DrugBank:DB00443 chebi_ontology owl:Class CHEBI:35342 biolink:NamedThing 17alpha-hydroxy steroid The alpha-stereoisomer of 17-hydroxy steroid. tmp52fbn6jp_chebi_relaxed.owl 17alpha-hydroxy steroids|17-alpha-Hydroxysteroid KEGG:C03336 CHEBI:782|CHEBI:13585|CHEBI:19174 chebi_ontology owl:Class CHEBI:83661 biolink:NamedThing lysidine monophosphate A pyrimidine ribonucleoside 5'-monophosphate that is CMP in which the 2-keto group on the cytosine ring is replaced by an epsilon-L-lysyl residue. tmp52fbn6jp_chebi_relaxed.owl lysidine 5'-monophosphate|N(6)-[4-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)pyrimidin-2(1H)-ylidene]-L-lysine|lysidine 5'-phosphate 0 C15H26N5O9P InChI=1S/C15H26N5O9P/c16-8(14(23)24)3-1-2-5-18-15-19-10(17)4-6-20(15)13-12(22)11(21)9(29-13)7-28-30(25,26)27/h4,6,8-9,11-13,21-22H,1-3,5,7,16H2,(H,23,24)(H2,17,18,19)(H2,25,26,27)/t8-,9+,11+,12+,13+/m0/s1 RKOISILXSYNZKS-IINAIABHSA-N 451.36880 451.14681 N[C@@H](CCCCNc1nc(=N)ccn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O chebi_ontology owl:Class CHEBI:39457 biolink:NamedThing pyrimidine ribonucleoside 5'-monophosphate tmp52fbn6jp_chebi_relaxed.owl pyrimidine ribonucleoside 5'-monophosphates|Pyrimidine 5'-nucleotide|pyrimidine ribonucleoside 5'-phosphate KEGG:C03536 CHEBI:37019|CHEBI:8677|CHEBI:13682 chebi_ontology owl:Class CHEBI:103927 biolink:NamedThing 6-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole tmp52fbn6jp_chebi_relaxed.owl 0 C12H14N2 InChI=1S/C12H14N2/c1-8-3-2-4-9-10-7-13-6-5-11(10)14-12(8)9/h2-4,13-14H,5-7H2,1H3 SEIGTDMBJJWKGU-UHFFFAOYSA-N 186.253 186.11570 CC1=CC=CC2=C1NC3=C2CNCC3 LINCS:LSM-15280 chebi_ontology owl:Class CHEBI:53219 biolink:NamedThing 6'-apo-beta-carotenal An apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 6'-position. tmp52fbn6jp_chebi_relaxed.owl 6'-apo-beta-caroten-6'-al 0 C32H42O InChI=1S/C32H42O/c1-26(16-10-18-28(3)20-13-25-33)14-8-9-15-27(2)17-11-19-29(4)22-23-31-30(5)21-12-24-32(31,6)7/h8-11,13-20,22-23,25H,12,21,24H2,1-7H3/b9-8+,16-10+,17-11+,20-13+,23-22+,26-14+,27-15+,28-18+,29-19+ WFSDNSUFYNCHHL-DVOXXZCQSA-N 442.67530 442.32357 [H]C(=O)\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C Beilstein:2604231|PMID:10917914 chebi_ontology owl:Class CHEBI:51688 biolink:NamedThing enal An alpha,beta-unsaturated aldehyde of general formula R(1)R(2)C=CR(3)-CH=O in which the aldehydic C=O function is conjugated to a C=C double bond at the alpha,beta position. tmp52fbn6jp_chebi_relaxed.owl enals 0 C3HOR3 53.03940 53.00274 [H]C(=O)C(\[*])=C(/[*])[*] chebi_ontology owl:Class CHEBI:128352 biolink:NamedThing (1S)-2-acetyl-N-(2,4-difluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C26H28F2N4O4 InChI=1S/C26H28F2N4O4/c1-15(34)32-14-26(23-18-5-4-17(36-2)12-21(18)29-24(23)22(32)13-33)7-9-31(10-8-26)25(35)30-20-6-3-16(27)11-19(20)28/h3-6,11-12,22,29,33H,7-10,13-14H2,1-2H3,(H,30,35)/t22-/m1/s1 GCLZSVQZAJNLBF-JOCHJYFZSA-N 498.523 498.20786 CC(=O)N1CC2(CCN(CC2)C(=O)NC3=C(C=C(C=C3)F)F)C4=C([C@H]1CO)NC5=C4C=CC(=C5)OC LINCS:LSM-39907 chebi_ontology owl:Class CHEBI:112244 biolink:NamedThing 2-[[2-furanyl(oxo)methyl]amino]benzoic acid [2-(cyclohexylmethylamino)-2-oxoethyl] ester tmp52fbn6jp_chebi_relaxed.owl 0 C21H24N2O5 InChI=1S/C21H24N2O5/c24-19(22-13-15-7-2-1-3-8-15)14-28-21(26)16-9-4-5-10-17(16)23-20(25)18-11-6-12-27-18/h4-6,9-12,15H,1-3,7-8,13-14H2,(H,22,24)(H,23,25) RDEPIHDPHLEJDT-UHFFFAOYSA-N 384.426 384.16852 C1CCC(CC1)CNC(=O)COC(=O)C2=CC=CC=C2NC(=O)C3=CC=CO3 LINCS:LSM-23656 chebi_ontology owl:Class CHEBI:145023 biolink:NamedThing rebaudioside Any of the steviol glycosides found in the leaves of the stevia plant, Stevia rebaudiana. They are typically more than 100 times sweeter than sucrose. tmp52fbn6jp_chebi_relaxed.owl rebaudiosides PMID:21798525|PMID:30769819|PMID:27119206|PMID:21464800|PMID:24361573|PMID:21489412|PMID:24758242|PMID:27428112|PMID:28762654|PMID:27979591|PMID:26924787|PMID:21527882 chebi_ontology owl:Class CHEBI:145027 biolink:NamedThing steviol glycoside A diterpene glycoside derived from steviol by formal esterification of the carboxy group with glucose (or a glucose derivative) and glycosylation of the tertiary hydroxy group with combinations of glucose and rhamnose to give the corresponding glycosides. tmp52fbn6jp_chebi_relaxed.owl steviol glycosides PMID:31491712|PMID:31295559|PMID:31195254|Wikipedia:Steviol_glycoside|PMID:31063378|PMID:29537255|PMID:30466787|PMID:30897351|PMID:31438580|PMID:29863335|PMID:30506508 chebi_ontology owl:Class CHEBI:171917 biolink:NamedThing cis-2-Thujen-4-ol tmp52fbn6jp_chebi_relaxed.owl 2-methyl-5-propan-2-ylbicyclo[3.1.0]hex-3-en-2-ol 0 C10H16O InChI=1S/C10H16O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h4-5,7-8,11H,6H2,1-3H3 MSEVJTQZWWZGMP-UHFFFAOYSA-N 152.237 152.12012 OC1(C2C(C2)(C(C)C)C=C1)C HMDB:HMDB0034916|Chemspider:488436 chebi_ontology owl:Class CHEBI:117831 biolink:NamedThing N-[(3R,9S,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]-4-pyridinecarboxamide tmp52fbn6jp_chebi_relaxed.owl 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+/m0/s1 UGHRLCJQQBYBPV-KWALNSLNSA-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-29280 chebi_ontology owl:Class CHEBI:138843 biolink:NamedThing 3-oxo bile acid CoA thioester(4-) A steroidal acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of any 3-oxo bile acid; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl a 3-oxo bile acid CoA -4 C45H68N7O18P3S InChI=1S/C45H72N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-26,28-32,36-38,42,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t25-,26?,28?,29-,30?,31?,32-,36-,37-,38+,42-,44+,45-/m1/s1 URZYEVFFDFMJGU-FNIFKXOHSA-J 1120.047 1119.35763 [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CCC5[C@@]4(CCC6[C@]7(CCC(CC7CCC56)=O)C)C)[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O chebi_ontology owl:Class CHEBI:131622 biolink:NamedThing steroidal acyl-CoA(4-) An acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of any steroidal acyl-CoA; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl steryl-coenzyme A(4-)|steroidal acyl-coenzyme A(4-)|steryl-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 chebi_ontology owl:Class CHEBI:125616 biolink:NamedThing 3-[2-(4-fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione tmp52fbn6jp_chebi_relaxed.owl 0 C22H20FN3O2 InChI=1S/C22H20FN3O2/c1-13-18(16-5-3-4-6-17(16)25-13)19-20(22(28)26(2)21(19)27)24-12-11-14-7-9-15(23)10-8-14/h3-10,24-25H,11-12H2,1-2H3 ZKJAZFUFPPSFCO-UHFFFAOYSA-N 377.412 377.15396 CC1=C(C2=CC=CC=C2N1)C3=C(C(=O)N(C3=O)C)NCCC4=CC=C(C=C4)F LINCS:LSM-37170 chebi_ontology owl:Class CHEBI:126856 biolink:NamedThing (6S,7R,8S)-4-[cyclohexyl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one tmp52fbn6jp_chebi_relaxed.owl 0 C24H30N2O4 InChI=1S/C24H30N2O4/c1-30-13-5-6-17-9-11-18(12-10-17)23-20-14-25(15-22(28)26(20)21(23)16-27)24(29)19-7-3-2-4-8-19/h9-12,19-21,23,27H,2-4,7-8,13-16H2,1H3/t20-,21-,23-/m1/s1 KDYLLPKCSGYBGM-MQSCRBSSSA-N 410.507 410.22056 COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4CCCCC4 LINCS:LSM-38419 chebi_ontology owl:Class CHEBI:85653 biolink:NamedThing 1,2,3,4-tetrahydroquinoline-2,4-dione A member of the class of quinolones that is 1,2,3,4-tetrahydroquinoline in which the hydrogens at positions 2 and 4 have been replaced by oxo groups. tmp52fbn6jp_chebi_relaxed.owl quinoline-2,4(1H,3H)-dione|2,4-dioxo-1,2,3,4-tetrahydroquinoline 0 C9H7NO2 InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-4H,5H2,(H,10,12) YZMVLKJJJCMVGX-UHFFFAOYSA-N 161.15740 161.04768 O=C1CC(=O)c2ccccc2N1 Reaxys:1450451 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. tmp52fbn6jp_chebi_relaxed.owl delta-lactam|delta-lactams chebi_ontology owl:Class CHEBI:123525 biolink:NamedThing N-[(2S,3R,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-pyridinecarboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C21H31N3O4 InChI=1S/C21H31N3O4/c25-14-19-18(24-21(27)16-8-10-22-11-9-16)7-6-17(28-19)12-20(26)23-13-15-4-2-1-3-5-15/h8-11,15,17-19,25H,1-7,12-14H2,(H,23,26)(H,24,27)/t17-,18+,19+/m0/s1 BHIMCRWNSGTPOE-IPMKNSEASA-N 389.489 389.23146 C1CCC(CC1)CNC(=O)C[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3=CC=NC=C3 LINCS:LSM-34967 chebi_ontology owl:Class CHEBI:149618 biolink:NamedThing (2R,9Z,12Z)-2-hydroperoxyoctadecadienoate tmp52fbn6jp_chebi_relaxed.owl (2R,9Z,12Z)-2-hydroperoxyoctadecadienoate -1 C18H31O4 InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(22-21)18(19)20/h6-7,9-10,17,21H,2-5,8,11-16H2,1H3,(H,19,20)/p-1/b7-6-,10-9-/t17-/m1/s1 ZBNXJJKFWACAPS-SVCKQPKZSA-M 311.443 311.22278 C(=C\C/C=C\CCCCC)\CCCCCC[C@H](C(=O)[O-])OO PMID:11909851 chebi_ontology owl:Class CHEBI:147340 biolink:NamedThing (2R)-2-hydroperoxy fatty acid anion A hydroperoxy fatty acid anion resulting from the deprotonation of the carboxy group of any (2R)-hydroperoxy fatty acid. tmp52fbn6jp_chebi_relaxed.owl a (2R)-2-hydroperoxy fatty acid -1 C2H2O4R 90.035 89.99531 C([C@@H](*)OO)(=O)[O-] MetaCyc:2R-HYDROPEROXY-FATTY-ACIDS chebi_ontology owl:Class CHEBI:145070 biolink:NamedThing stemphyloxin I An octahydronaphthalene that is 2,4,5,7-tetramethyloctahydronaphthalen-1(2H)-one which is substituted by hydroxy groups at positions 2 and 7, a (2R)-1-hydroxybutan-2-yl group at position 3, and a (2Z)-3-hydroxyprop-2-enoyl group at position 4 (the 2S,3R,4R,4aS,5R,7R,8aS stereoisomer). Isolated from the endophytic fungus Stemphylium botryosum, it is the causal agent of leaf spot and foliage blight disease in tomatoes. Its phytotoxcity is at least 200 times greater than that of stemphyloxin II. It shows high affinity for Fe(3+) (but not Fe(2+)) ions. tmp52fbn6jp_chebi_relaxed.owl deacyl-FR 225654|stemphyloxin I|(2S,3R,4R,4aS,5R,7R,8aS)-2,7-dihydroxy-3-[(2R)-1-hydroxybutan-2-yl]-4-[(2Z)-3-hydroxyprop-2-enoyl]-2,4,5,7-tetramethyloctahydronaphthalen-1(2H)-one 0 C21H34O6 InChI=1S/C21H34O6/c1-6-13(11-23)17-20(4,15(24)7-8-22)16-12(2)9-19(3,26)10-14(16)18(25)21(17,5)27/h7-8,12-14,16-17,22-23,26-27H,6,9-11H2,1-5H3/b8-7-/t12-,13+,14+,16+,17-,19-,20-,21+/m1/s1 YRECHDUAXCBBOZ-HOCCXODSSA-N 382.497 382.23554 [C@]1([C@H]([C@](C([C@@]2([C@@]1([C@@H](C[C@](C2)(O)C)C)[H])[H])=O)(C)O)[C@@H](CC)CO)(C(=O)/C=C\O)C PMID:31553484|CAS:81210-11-9|PMID:17754554|PMID:16662165|KNApSAcK:C00000534 chebi_ontology owl:Class CHEBI:163602 biolink:NamedThing Ser-Val-Phe tmp52fbn6jp_chebi_relaxed.owl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid 0 C17H25N3O5 InChI=1S/C17H25N3O5/c1-10(2)14(20-15(22)12(18)9-21)16(23)19-13(17(24)25)8-11-6-4-3-5-7-11/h3-7,10,12-14,21H,8-9,18H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)/t12-,13-,14-/m0/s1 HNDMFDBQXYZSRM-IHRRRGAJSA-N 351.403 351.17942 O=C(N[C@@H](CC1=CC=CC=C1)C(O)=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C chebi_ontology owl:Class CHEBI:66173 biolink:NamedThing sarasinoside J A triterpenoid saponin isolated from the sponge Melophlus sarasinorum and has been shown to exhibit antimicrobial activity. tmp52fbn6jp_chebi_relaxed.owl (3beta,5alpha)-25-hydroxy-4,4-dimethyl-23-oxocholest-8-en-3-yl 2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->2)]-beta-D-xylopyranoside|3beta-O-[beta-D-glucopyranosyl(1->2)-beta-D-glucopyranosyl( 1->6)-beta-D-N-acetyl-2-amino-glucopyranosyl(1->2)- beta-D-xylopyranosyl(4->1)-beta-D-N-acetyl-2-aminogalactopyranosyl]- 25-hydroxy-30-norlanosta-8(9)-en-23-one 0 C62H102N2O27 InChI=1S/C62H102N2O27/c1-25(18-28(70)19-59(4,5)81)30-11-12-31-29-10-13-38-60(6,7)39(15-17-62(38,9)32(29)14-16-61(30,31)8)89-58-52(46(75)37(24-83-58)88-54-40(63-26(2)68)47(76)42(71)33(20-65)84-54)90-55-41(64-27(3)69)48(77)45(74)36(87-55)23-82-57-53(50(79)44(73)35(22-67)86-57)91-56-51(80)49(78)43(72)34(21-66)85-56/h25,30-31,33-58,65-67,71-81H,10-24H2,1-9H3,(H,63,68)(H,64,69)/t25-,30-,31+,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+,61-,62-/m1/s1 IFLLFJMUKCVLRY-KMTMZHINSA-N 1307.47050 1306.66700 [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@]([H])(O[C@@H]2[C@@H](O)[C@@H](CO[C@@]2([H])O[C@H]2CC[C@]3(C)C4=C(CC[C@@]3([H])C2(C)C)[C@]2([H])CC[C@]([H])([C@H](C)CC(=O)CC(C)(C)O)[C@@]2(C)CC4)O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O Reaxys:15775202|PMID:16124767 chebi_ontology owl:Class CHEBI:110638 biolink:NamedThing N-[(4R,7S,8S)-5-[(2,5-difluorophenyl)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]-3-fluorobenzenesulfonamide tmp52fbn6jp_chebi_relaxed.owl 0 C30H34F3N3O5S InChI=1S/C30H34F3N3O5S/c1-19-15-36(16-21-12-23(32)8-10-27(21)33)20(2)18-41-28-11-9-24(14-26(28)30(37)35(3)17-29(19)40-4)34-42(38,39)25-7-5-6-22(31)13-25/h5-14,19-20,29,34H,15-18H2,1-4H3/t19-,20+,29+/m0/s1 DXCXCRUBZQZACJ-HQLBTAIYSA-N 605.670 605.21713 C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C)CC4=C(C=CC(=C4)F)F LINCS:LSM-22083 chebi_ontology owl:Class CHEBI:52269 biolink:NamedThing N(4)-{alpha-D-mannosyl-(1->6)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine tmp52fbn6jp_chebi_relaxed.owl N(4)-{Man(alpha1-6)[Man(alpha1-2)Man(alpha1-2)Man(alpha1-3)]Man(beta1-4)GlcNAc(beta1-4)GlaNAc(beta1-4)}Asn|N(4)-{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-beta-D-glucopyranosyl}-L-asparagine|Man5(GlcNAc)2Asn 0 C50H84N4O38 InChI=1S/C50H84N4O38/c1-11(61)52-22-29(69)38(18(8-59)81-43(22)54-21(63)3-13(51)44(78)79)88-45-23(53-12(2)62)30(70)39(19(9-60)86-45)89-48-37(77)40(28(68)20(87-48)10-80-46-35(75)31(71)24(64)14(4-55)82-46)90-49-42(34(74)27(67)16(6-57)84-49)92-50-41(33(73)26(66)17(7-58)85-50)91-47-36(76)32(72)25(65)15(5-56)83-47/h13-20,22-43,45-50,55-60,64-77H,3-10,51H2,1-2H3,(H,52,61)(H,53,62)(H,54,63)(H,78,79)/t13-,14+,15+,16+,17+,18+,19+,20+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34-,35-,36-,37-,38+,39+,40-,41-,42-,43+,45-,46-,47+,48-,49+,50+/m0/s1 MVQQZQXOYFWCKT-YHTNXULESA-N 1349.20600 1348.47635 CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O KEGG:G10806 chebi_ontology owl:Class CHEBI:49236 biolink:NamedThing glucosaminoglycan tmp52fbn6jp_chebi_relaxed.owl glucosaminoglycans|glucosaminoglycan chebi_ontology owl:Class CHEBI:157451 biolink:NamedThing CID 146017365 tmp52fbn6jp_chebi_relaxed.owl WURCS=2.0/7,14,13/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5_3*OSO/3=O/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][a1221m-1a_1-5]/1-1-2-3-1-4-1-5-6-3-1-5-6-7/a4-b1_a6-n1_b4-c1_c3-d1_c6-j1_d2-e1_d4-g1_e4-f1_g4-h1_h3-i2_j2-k1_k4-l1_l3-m2|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)-[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)-[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->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|NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-4)[Gal3S(b1-4)GlcNAc(b1-2)]Man(a1-3)[NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-2)Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]b-GlcNAc 0 C104H171N7O79S InChI=1S/C104H171N7O79S/c1-24-54(134)67(147)69(149)94(165-24)163-23-46-80(62(142)49(89(155)166-46)107-27(4)125)178-91-51(109-29(6)127)64(144)75(40(17-118)172-91)179-95-71(151)83(61(141)45(176-95)22-164-99-87(68(148)57(137)36(13-114)170-99)184-92-52(110-30(7)128)65(145)77(42(19-120)173-92)181-97-73(153)85(59(139)38(15-116)168-97)189-104(102(158)159)10-33(131)48(106-26(3)124)82(187-104)56(136)35(133)12-113)183-100-88(185-93-53(111-31(8)129)66(146)78(43(20-121)174-93)182-98-74(154)86(190-191(160,161)162)60(140)39(16-117)169-98)70(150)79(44(21-122)175-100)177-90-50(108-28(5)126)63(143)76(41(18-119)171-90)180-96-72(152)84(58(138)37(14-115)167-96)188-103(101(156)157)9-32(130)47(105-25(2)123)81(186-103)55(135)34(132)11-112/h24,32-100,112-122,130-155H,9-23H2,1-8H3,(H,105,123)(H,106,124)(H,107,125)(H,108,126)(H,109,127)(H,110,128)(H,111,129)(H,156,157)(H,158,159)(H,160,161,162)/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+,103-,104-/m0/s1 NMZBHUHKAURPOT-AVMANGOPSA-N 2815.540 2813.92992 S(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]3[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@]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](O)[C@H]4NC(=O)C)CO)[C@H](O[C@@H]3O[C@H]7[C@H](O)[C@H](O[C@@H](O[C@H]8[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]8CO)O[C@H]9[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]9CO[C@@H]%10O[C@H]([C@@H](O)[C@@H](O)[C@@H]%10O)C)O)[C@H]7O)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)CO)O[C@@H]2CO)O[C@@H]([C@@H]1O)CO)(O)(=O)=O GlyGen:G03895SR|GlyTouCan:G03895SR chebi_ontology owl:Class CHEBI:132026 biolink:NamedThing 20-HETrE(1-) An omega-hydroxy fatty acid anion that is the conjugate base of 20-HETrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl (5Z,8Z,11Z)-20-hydroxyicosatrienoate|20-hydroxy-(5Z,8Z,11Z)-icosatrienoate|(5Z,8Z,11Z)-20-hydroxyeicosatrienoate|(5Z,8Z,11Z)-20-hydroxyicosa-5,8,11-trienoate|20-hydroxy-(5Z,8Z,11Z)-eicosatrienoate -1 C20H33O3 InChI=1S/C20H34O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6,10,12,21H,2,5,7-9,11,13-19H2,(H,22,23)/p-1/b3-1-,6-4-,12-10- LPMWIQNZVQKTBR-DYRGNDFMSA-M 321.475 321.24352 C(CCC([O-])=O)/C=C\C/C=C\C/C=C\CCCCCCCCO PMID:18577768 chebi_ontology owl:Class CHEBI:76307 biolink:NamedThing omega-hydroxy fatty acid anion A hydroxy fatty acid anion obtained by deprotonation of the carboxy group of any omega-hydroxy fatty acid; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl an omega-hydroxy fatty acid -1 C2H3O3R 75.044 75.00822 OC*C([O-])=O chebi_ontology owl:Class CHEBI:123835 biolink:NamedThing 1-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea tmp52fbn6jp_chebi_relaxed.owl 0 C34H52N4O6 InChI=1S/C34H52N4O6/c1-23(2)35-34(41)36-28-13-16-31-30(18-28)33(40)38(25(4)22-39)19-24(3)32(43-17-9-8-10-26(5)44-31)21-37(6)20-27-11-14-29(42-7)15-12-27/h11-16,18,23-26,32,39H,8-10,17,19-22H2,1-7H3,(H2,35,36,41)/t24-,25+,26-,32-/m0/s1 JCVAFPCEYZSYDX-FBIDWWCOSA-N 612.801 612.38869 C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC LINCS:LSM-35277 chebi_ontology owl:Class CHEBI:91870 biolink:NamedThing LSM-1797 tmp52fbn6jp_chebi_relaxed.owl 0 C46H56N4O10 InChI=1S/C46H56N4O10/c1-7-42(55)22-27-23-45(40(53)59-5,36-29(14-18-48(24-27)25-42)28-12-9-10-13-32(28)47-36)31-20-30-33(21-34(31)57-3)50(26-51)39-44(30)16-19-49-17-11-15-43(8-2,38(44)49)35(37(52)58-4)46(39,56)41(54)60-6/h9-13,15,20-21,26-27,35,38-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3 KUSGVVPSWLLOSB-UHFFFAOYSA-N 824.959 824.39964 CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)C(=O)OC)CC)OC)C(=O)OC)O LINCS:LSM-1797 chebi_ontology owl:Class CHEBI:27288 biolink:NamedThing vinca alkaloid A group of indole-indoline dimers which are alkaloids obtained from the Vinca genus of plants, together with semi-synthetic and fully synthetic analogues. tmp52fbn6jp_chebi_relaxed.owl vinca alkaloid|vincaleukoblastines|vinca alkaloids Wikipedia:Vinca_alkaloid chebi_ontology owl:Class CHEBI:70566 biolink:NamedThing (+)-(5S,10R)-10,12-dihydroxy-7-oxo-20-norabieta-8,11,13-triene A tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. tmp52fbn6jp_chebi_relaxed.owl (4aR,10aS)-4a,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-2,3,4,4a,10,10a-hexahydrophenanthren-9(1H)-one 0 C19H26O3 InChI=1S/C19H26O3/c1-11(2)12-8-13-14(9-15(12)20)19(22)7-5-6-18(3,4)17(19)10-16(13)21/h8-9,11,17,20,22H,5-7,10H2,1-4H3/t17-,19-/m0/s1 DVAGATJJKFDUDE-HKUYNNGSSA-N 302.40790 302.18819 CC(C)c1cc2C(=O)C[C@H]3C(C)(C)CCC[C@]3(O)c2cc1O Reaxys:21097456|PMID:20961093 chebi_ontology owl:Class CHEBI:78970 biolink:NamedThing ascr#32 An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (17R)-17-hydroxystearic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. tmp52fbn6jp_chebi_relaxed.owl (17R)-17-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]octadecanoic acid|17R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-octadecanoic acid 0 C24H46O6 InChI=1S/C24H46O6/c1-19(29-24-22(26)18-21(25)20(2)30-24)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-23(27)28/h19-22,24-26H,3-18H2,1-2H3,(H,27,28)/t19-,20+,21-,22-,24-/m1/s1 SRGDNDRZLIZKNJ-AQKHVRLOSA-N 430.61840 430.32944 C[C@H](CCCCCCCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O SMID:ascr%2332%0D|CAS:1355681-79-6|PMID:22239548|Reaxys:22233469 chebi_ontology owl:Class CHEBI:146438 biolink:NamedThing alpha-D-Galp-(1->3)-alpha-D-Galp-(1->3)-D-Galp A galactotriose consisting of two alpha-D-galactopyranose and a D-galactopyranose residues joined in sequence by (1->3) gllycosidic bonds. tmp52fbn6jp_chebi_relaxed.owl Gal(a1-3)Gal(a1-3)Gal|(3R,4S,5S,6R)-4-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol|alpha-D-galacto-hexopyranosyl-(1->3)-alpha-D-galacto-hexopyranosyl-(1->3)-D-galacto-hexopyranose|alpha-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-D-galactopyranose|WURCS=2.0/2,3,2/[a2112h-1x_1-5][a2112h-1a_1-5]/1-2-2/a3-b1_b3-c1 0 C18H32O16 InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11-,12-,13-,14+,15+,16?,17-,18-/m1/s1 DBTMGCOVALSLOR-RPEDWWBHSA-N 504.438 504.16903 O([C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@@H](O)[C@H](OC(O)[C@@H]2O)CO)[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO KEGG:G08993|GlyTouCan:G02660IC|GlyGen:G02660IC chebi_ontology owl:Class CHEBI:146179 biolink:NamedThing galactotriose Any trisaccharide composed of 3 galactose moieties. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:99726 biolink:NamedThing 2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(pyridin-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide tmp52fbn6jp_chebi_relaxed.owl 0 C19H29N3O4 InChI=1S/C19H29N3O4/c1-2-21-19(24)9-16-3-4-17-18(26-16)13-25-12-15(23)11-22(17)10-14-5-7-20-8-6-14/h5-8,15-18,23H,2-4,9-13H2,1H3,(H,21,24)/t15-,16+,17-,18+/m0/s1 MKIQWJGRPCGZSV-XWTMOSNGSA-N 363.452 363.21581 CCNC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2CC3=CC=NC=C3)O LINCS:LSM-11105 chebi_ontology owl:Class CHEBI:18000 biolink:NamedThing aralkylamine An alkylamine in which the alkyl group is substituted by an aromatic group. tmp52fbn6jp_chebi_relaxed.owl aralkylamines|Aralkylamine|Arylalkylamine 0 H2NR 16.023 16.01872 *N MetaCyc:Arylalkylamines|Wikipedia:Arylalkylamine|KEGG:C01890 CHEBI:2861|CHEBI:2802|CHEBI:13860|CHEBI:22615|CHEBI:13816 chebi_ontology owl:Class CHEBI:118132 biolink:NamedThing N-[(2S,3R,6R)-6-[2-[[(4-chloroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]cyclohexanecarboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C22H32ClN3O4 InChI=1S/C22H32ClN3O4/c23-16-6-8-17(9-7-16)25-22(29)24-13-12-18-10-11-19(20(14-27)30-18)26-21(28)15-4-2-1-3-5-15/h6-9,15,18-20,27H,1-5,10-14H2,(H,26,28)(H2,24,25,29)/t18-,19-,20-/m1/s1 CMUIIZXJLAYAHO-VAMGGRTRSA-N 437.961 437.20813 C1CCC(CC1)C(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)NC3=CC=C(C=C3)Cl LINCS:LSM-29581 chebi_ontology owl:Class CHEBI:3088 biolink:NamedThing bilanafos A tripeptide comprising one L-phosphinothricyl and two L-alanyl units joined in sequence. tmp52fbn6jp_chebi_relaxed.owl N-{(2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoyl}-L-alanyl-L-alanine|Phosphinothricylalanylalanine|L-phosphinothricyl-L-alanyl-L-alanine|2-Amino-4-(methylphosphino)butyrylalanylalanine|Antibiotic SF 1293|Bialaphos|(2S)-2-amino-4-(hydroxymethylphosphinyl)butanoyl-L-alanyl-L-alanine|PTT|gamma-(Hydroxymethylphosphinyl)-L-alpha-aminobutyryl-L-alanyl-L-alanine|phosphinothricin tripeptide|Bilanafos|(2S)-2-amino-4-[hydroxy(methyl)phosphinoyl]butyryl-L-alanyl-L-alanine 0 C11H22N3O6P InChI=1S/C11H22N3O6P/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/t6-,7-,8-/m0/s1 GINJFDRNADDBIN-FXQIFTODSA-N 323.28260 323.12462 C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCP(C)(O)=O)C(O)=O Reaxys:6155318|KNApSAcK:C00000782|PMID:17632514|MetaCyc:CPD-10013|BPDB:1169|CAS:35597-43-4|Pesticides:bilanafos|KEGG:C06457|PMID:21530973 chebi_ontology owl:Class CHEBI:26044 biolink:NamedThing phosphinic acids tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:184185 biolink:NamedThing 6-Hydroxyluteolin 6,7-dimethyl ether 4'-glucoside tmp52fbn6jp_chebi_relaxed.owl 2-[4-[(2S,5S)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]-5-hydroxy-6,7-dimethoxychromen-4-one 0 C24H26O11 InChI=1S/C24H26O11/c1-4-13-19(27)21(29)22(30)24(34-13)35-14-6-5-10(7-11(14)25)15-8-12(26)18-16(33-15)9-17(31-2)23(32-3)20(18)28/h5-9,13,19,21-22,24-25,27-30H,4H2,1-3H3/t13?,19-,21?,22?,24+/m1/s1 HSLGEYTXTLKGHW-BJUGMMTDSA-N 490.461 490.14751 O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(O)C=C(C=C2)C=3OC=4C(C(=O)C3)=C(O)C(OC)=C(OC)C4)CC Chemspider:24844124|LIPID_MAPS_instance:LMPK12111201 chebi_ontology owl:Class CHEBI:95680 biolink:NamedThing 4-[(4R,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-2-methyl-3-butyn-2-ol tmp52fbn6jp_chebi_relaxed.owl 0 C27H35FN2O5S InChI=1S/C27H35FN2O5S/c1-19-15-30(20(2)18-31)36(33,34)26-11-8-21(12-13-27(3,4)32)14-24(26)35-25(19)17-29(5)16-22-6-9-23(28)10-7-22/h6-11,14,19-20,25,31-32H,15-18H2,1-5H3/t19-,20+,25-/m1/s1 DFIFSWMEHHNDQD-OHUGHZGNSA-N 518.643 518.22507 C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)(C)O)O[C@@H]1CN(C)CC3=CC=C(C=C3)F)[C@@H](C)CO LINCS:LSM-7059 chebi_ontology owl:Class CHEBI:65818 biolink:NamedThing dzununcanone A tetracyclic triterpenoid that is 3,24-dinor-2,4-seco-friedelan-1(10),5,7-triene substituted by methoxycarbonyl groups at positions 2 and 29 and an oxo group at position 4. Isolated from the root bark of Hippocratea excelsa, it exhibits anti-protozoal activity against Giardia intestinalis. tmp52fbn6jp_chebi_relaxed.owl 3,24-dinor-2,4-seco-4-oxo-friedelan-1(10),5,7-triene-2,29-dioic acid dimethylester|methyl (3R,4aR,4bS,6aR,7Z,10bS,12aS)-8-acetyl-7-(2-methoxy-2-oxoethylidene)-3,4b,6a,10b,12a-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,10b,11,12,12a-tetradecahydrochrysene-3-carboxylate 0 C30H42O5 InChI=1S/C30H42O5/c1-19(31)20-9-10-22-28(4,21(20)17-24(32)34-7)14-16-30(6)23-18-27(3,25(33)35-8)12-11-26(23,2)13-15-29(22,30)5/h9-10,17,23H,11-16,18H2,1-8H3/b21-17+/t23-,26-,27-,28+,29-,30+/m1/s1 RJLTUQKBCWHJFJ-ACCWSZCWSA-N 482.65150 482.30322 [H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C(C(C)=O)/C(=C\C(=O)OC)[C@]3(C)CC[C@@]21C)C(=O)OC Reaxys:11223004|PMID:17385912 chebi_ontology owl:Class CHEBI:51867 biolink:NamedThing methyl ketone A ketone of formula RC(=O)CH3 (R =/= H). tmp52fbn6jp_chebi_relaxed.owl methyl ketones chebi_ontology owl:Class CHEBI:9380 biolink:NamedThing syringin A monosaccharide derivative that is trans-sinapyl alcohol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. tmp52fbn6jp_chebi_relaxed.owl Eleutheroside B|Ligustrin|Syringoside|Syrigin|MAGNOLENIN A|Syringin|4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenyl beta-D-glucopyranoside|beta-Terpineol|Lilacin|Methoxyconiferine|4-O-(beta-D-glucosyl)-trans-4-sinapoyl alcohol|Syringenin 0 C17H24O9 InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1 QJVXKWHHAMZTBY-GCPOEHJPSA-N 372.36706 372.14203 COc1cc(cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\C=C\CO KNApSAcK:C00007328|Reaxys:97166|KEGG:C01533|KEGG:C17517|MetaCyc:CPD-63|PMID:23678812|KNApSAcK:C00000010|KNApSAcK:C00030167|Beilstein:97166|Wikipedia:Syringin|PMID:23620140|PMID:23666001|CAS:118-34-3|CAS:138-87-4 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. tmp52fbn6jp_chebi_relaxed.owl a primary alcohol|primary alcohols|Primary alcohol|1-Alcohol 0 CH3OR 31.034 31.01839 *C(O)([H])[H] KEGG:C00226 CHEBI:14887|CHEBI:13676|CHEBI:57489|CHEBI:26262|CHEBI:8406 chebi_ontology owl:Class CHEBI:104178 biolink:NamedThing 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazinyl]propanenitrile tmp52fbn6jp_chebi_relaxed.owl 0 C16H21N3O4S InChI=1S/C16H21N3O4S/c17-5-1-6-18-7-9-19(10-8-18)24(20,21)14-3-4-15-16(13-14)23-12-2-11-22-15/h3-4,13H,1-2,6-12H2 DWICNPFMJASQND-UHFFFAOYSA-N 351.422 351.12528 C1COC2=C(C=C(C=C2)S(=O)(=O)N3CCN(CC3)CCC#N)OC1 LINCS:LSM-15542 chebi_ontology owl:Class CHEBI:90224 biolink:NamedThing 2-methylhexanoyl-CoA A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylhexanoic acid. tmp52fbn6jp_chebi_relaxed.owl alpha-Methylcaproyl-CoA|3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylhexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}|2-Methylcaproyl-Coenzyme A|alpha-Methylcaproyl-Coenzyme A|2-Methylcaproyl-CoA|2-methylhexanoyl-coenzyme A 0 C28H48N7O17P3S InChI=1S/C28H48N7O17P3S/c1-5-6-7-16(2)27(40)56-11-10-30-18(36)8-9-31-25(39)22(38)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,5-13H2,1-4H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t16?,17-,20-,21-,22+,26-/m1/s1 QZBBWKARTWOCMU-CRVKRRNDSA-N 879.706 879.20403 [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCC)C)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O HMDB:HMDB0011660 chebi_ontology owl:Class CHEBI:25271 biolink:NamedThing methyl-branched fatty acyl-CoA A branched-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any methyl-branched fatty acid. tmp52fbn6jp_chebi_relaxed.owl methyl-substituted fatty acyl-coenzyme A|methyl-substituted fatty acyl-CoA|methyl-FA-coenzyme A|methyl-fatty acyl-CoA|methyl-FA-CoA|methyl-branched fatty acyl-coenzyme A chebi_ontology owl:Class CHEBI:142501 biolink:NamedThing 2-sulfinoacetaldehyde(1-) An organosulfinate oxoanion resulting from the deprotonation of the sulfino group of sulfinoacetaldehyde. The major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl 2-sulfinoacetaldehyde -1 C2H3O3S InChI=1S/C2H4O3S/c3-1-2-6(4)5/h1H,2H2,(H,4,5)/p-1 GPIFJZBDHMKDSK-UHFFFAOYSA-M 107.110 106.98084 [H]C(CS([O-])=O)=O PMID:23603744|MetaCyc:CPD-15830 chebi_ontology owl:Class CHEBI:37785 biolink:NamedThing organosulfinate oxoanion An organic anion resulting from the removal of the proton from the sulfino group of an organosulfinic acid. tmp52fbn6jp_chebi_relaxed.owl organosulfinate oxoanions|organosulfinates|organosulfinate -1 O2SR 64.065 63.96190 *S([O-])=O chebi_ontology owl:Class CHEBI:16209 biolink:NamedThing hypotaurocyamine tmp52fbn6jp_chebi_relaxed.owl 2-guanidinoethanesulfinic acid|Hypotaurocyamine|2-(carbamimidamido)ethanesulfinic acid 0 C3H9N3O2S InChI=1S/C3H9N3O2S/c4-3(5)6-1-2-9(7)8/h1-2H2,(H,7,8)(H4,4,5,6) KYRKWKDNGQIWHP-UHFFFAOYSA-N 151.18858 151.04155 NC(=N)NCCS(O)=O KEGG:C02419|Beilstein:2355606 CHEBI:5840|CHEBI:14430 chebi_ontology owl:Class CHEBI:72847 biolink:NamedThing 15-HEDE A hydroxyeicosadienoic acid that consists of 11Z,13E-eicosatrienoic acid bearing a 15-hydroxy substituent. It is produced by non-enzymatic oxidation of 11,14-eicosadienoic acid. There are no reports in the literature of biological activity associated with 15-HEDE. tmp52fbn6jp_chebi_relaxed.owl 15-hydroxy-11Z,13E-eicosadienoic acid|(11Z,13E)-15-hydroxyicosa-11,13-dienoic acid|(+-)-15-HEDE 0 C20H36O3 InChI=1S/C20H36O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17,19,21H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+ ZTRWPEHMGCHTIT-QWAPPMFBSA-N 324.49800 324.26645 CCCCCC(O)\C=C\C=C/CCCCCCCCCC(O)=O Reaxys:3059012 chebi_ontology owl:Class CHEBI:72848 biolink:NamedThing HEDE A hydroxy fatty acid that is any icosadienoic acid bearing a single hydroxy substituent. An oxidation product of icosadienoic acid metabolism. tmp52fbn6jp_chebi_relaxed.owl hydroxyeicosadienoic acid|hydroxyicosadienoic acids|hydroxyeicosadienoic acids|hydroxyicosadienoic acid 0 C20H36O3 324.49800 324.26645 chebi_ontology owl:Class CHEBI:90278 biolink:NamedThing 11beta,13-dihydro-8-deoxylactucin 15-oxalate A sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of 11beta,13-dihydro-8-deoxylactucin. Found in chicory. tmp52fbn6jp_chebi_relaxed.owl {[(3S,3aS,9aS,9bS)-3,6-dimethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-9-yl]methoxy}(oxo)acetic acid|11,13-dihydro-8-deoxylactucin|15-oxalyl-11beta,13-dihydro-8-deoxylactucin 0 C17H18O7 InChI=1S/C17H18O7/c1-7-3-4-10-8(2)16(21)24-14(10)13-9(5-11(18)12(7)13)6-23-17(22)15(19)20/h5,8,10,13-14H,3-4,6H2,1-2H3,(H,19,20)/t8-,10-,13-,14-/m0/s1 DLXJJCZRGOSZAZ-LMVZTGKYSA-N 334.321 334.10525 O(CC1=CC(=O)C2=C(C)CC[C@]3([C@H](C)C(=O)O[C@@]3([C@@]12[H])[H])[H])C(C(=O)O)=O chebi_ontology owl:Class CHEBI:36130 biolink:NamedThing cyclic terpene ketone An alicyclic ketone in which the carbocyclic ring structure forms part of a terpene skeleton. tmp52fbn6jp_chebi_relaxed.owl cyclic terpene ketone chebi_ontology owl:Class CHEBI:157362 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)-6-[(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-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,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-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-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 tmp52fbn6jp_chebi_relaxed.owl Fuc(a1-2)[GalNAc(a1-3)]Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-2)Man(a1-6)]Man(b1-4)GlcNAc(b1-4)b-GlcNAc|6-deoxy-alpha-L-galacto-hexopyranosyl-(1->2)-[2-acetamido-2-deoxy-alpha-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->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)-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|WURCS=2.0/7,12,11/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][a1221m-1a_1-5][a2112h-1a_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-1-2-3-1-4-5-6-3-1-4-7/a4-b1_b4-c1_c3-d1_c6-i1_d2-e1_e4-f1_f2-g1_f3-h1_i2-j1_j4-k1_k3-l2 0 C87H144N6O63 InChI=1S/C87H144N6O63/c1-20-45(112)58(125)61(128)80(135-20)154-74-71(151-76-41(90-23(4)106)53(120)47(114)29(10-95)137-76)51(118)33(14-99)141-85(74)149-67-37(18-103)144-79(44(57(67)124)93-26(7)109)153-73-60(127)49(116)31(12-97)140-84(73)150-69-52(119)38(145-81(62(69)129)147-65-35(16-101)142-77(42(55(65)122)91-24(5)107)146-64-34(15-100)136-75(131)40(54(64)121)89-22(3)105)19-134-83-72(59(126)48(115)30(11-96)139-83)152-78-43(92-25(6)108)56(123)66(36(17-102)143-78)148-82-63(130)70(50(117)32(13-98)138-82)156-87(86(132)133)8-27(110)39(88-21(2)104)68(155-87)46(113)28(111)9-94/h20,27-85,94-103,110-131H,8-19H2,1-7H3,(H,88,104)(H,89,105)(H,90,106)(H,91,107)(H,92,108)(H,93,109)(H,132,133)/t20-,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-,87-/m0/s1 MHMJOWHQAFCQKB-LPJIXJJISA-N 2282.088 2280.82487 O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2[C@@H](O[C@H]3[C@H](O)[C@H](O[C@@H](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]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]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)[C@H](O)[C@H]7NC(=O)C)CO)CO)O[C@@H]([C@@H](O)[C@@H]2O)CO)O[C@@H]1CO)[C@@H]%10O[C@@H]([C@H](O)[C@H](O[C@H]%11O[C@@H]([C@H](O)[C@H](O)[C@H]%11NC(=O)C)CO)[C@H]%10O[C@@H]%12O[C@H]([C@@H](O)[C@@H](O)[C@@H]%12O)C)CO GlyTouCan:G57504TA|GlyGen:G57504TA chebi_ontology owl:Class CHEBI:168856 biolink:NamedThing {4,8-dihydroxy-17-methoxy-10-oxo-2-oxatricyclo[13.2.2.1?,?]icosa-1(17),3,5,7(20),15,18-hexaen-14-yl}oxidanesulfonic acid tmp52fbn6jp_chebi_relaxed.owl (4,8-dihydroxy-17-methoxy-10-oxo-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-14-yl) hydrogen sulate 0 C20H22O9S InChI=1S/C20H22O9S/c1-27-20-10-13-6-8-18(20)28-19-9-12(5-7-15(19)22)16(23)11-14(21)3-2-4-17(13)29-30(24,25)26/h5-10,16-17,22-23H,2-4,11H2,1H3,(H,24,25,26) BIRQPSIYIVPSPT-UHFFFAOYSA-N 438.450 438.09845 S(OC1CCCC(=O)CC(O)C2=CC(OC3=C(OC)C=C1C=C3)=C(O)C=C2)(O)(=O)=O HMDB:HMDB0133431|Chemspider:74853288 chebi_ontology owl:Class CHEBI:18126 biolink:NamedThing S-acylglutathione Any glutathione carrying an S-acyl substituent. tmp52fbn6jp_chebi_relaxed.owl S-Acylglutathione|S-acylglutathiones 0 C11H16N3O7SR 334.32600 334.07090 N[C@@H](CCC(=O)N[C@@H](CSC([*])=O)C(=O)NCC(O)=O)C(O)=O KEGG:C02589 CHEBI:8943|CHEBI:22032|CHEBI:12756 chebi_ontology owl:Class CHEBI:17021 biolink:NamedThing S-substituted glutathione A glutathione derivative that is glutathione in which the hydrogen of the thiol has been replaced by any other group. tmp52fbn6jp_chebi_relaxed.owl R-S-Glutathione 0 C10H16N3O6SR 306.317 306.07598 OC([C@H](CCC(N[C@H](C(NCC(O)=O)=O)CS*)=O)N)=O KEGG:C02320 CHEBI:13430|CHEBI:8745|CHEBI:22005 chebi_ontology owl:Class CHEBI:98178 biolink:NamedThing (5S,6S,9S)-14-(cyclobutanecarbonylamino)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C26H40N4O5 InChI=1S/C26H40N4O5/c1-6-12-27-26(33)30-14-17(2)23(34-5)15-29(4)25(32)21-11-10-20(13-22(21)35-16-18(30)3)28-24(31)19-8-7-9-19/h10-11,13,17-19,23H,6-9,12,14-16H2,1-5H3,(H,27,33)(H,28,31)/t17-,18-,23+/m0/s1 JIFPRSYXXRNMQX-IUKKYPGJSA-N 488.621 488.29987 CCCNC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCC3)OC[C@@H]1C)C)OC)C LINCS:LSM-9557 chebi_ontology owl:Class CHEBI:66103 biolink:NamedThing jaceosidin A trihydroxyflavone that is flavone with hydroxy groups at positions 5, 7 and 4' and methoxy groups at positions 3' and 6. Isolated from Salvia tomentosa and Artemisia asiatica, it exhibits anti-allergic, anti-inflammatory and apoptosis inducing activties. tmp52fbn6jp_chebi_relaxed.owl 4',5,7-trihydroxy-3',6-dimethoxyflavone|5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one|5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-1-Benzopyran-4-one 0 C17H14O7 InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3 GLAAQZFBFGEBPS-UHFFFAOYSA-N 330.28890 330.07395 COc1cc(ccc1O)-c1cc(=O)c2c(O)c(OC)c(O)cc2o1 PMID:22619052|CAS:18085-97-7|PMID:17996677|Reaxys:1265265|Patent:CN102697767|PMID:17404058|Patent:KR20060121623|PMID:18769496|LIPID_MAPS_instance:LMPK12111235|PMID:16450301|Patent:KR20090079608|PMID:17404061 chebi_ontology owl:Class CHEBI:23798 biolink:NamedThing dimethoxyflavone Any methoxyflavone with two methoxy substituents. tmp52fbn6jp_chebi_relaxed.owl dimethoxyflavones chebi_ontology owl:Class CHEBI:128913 biolink:NamedThing N-[(2S,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]-2-(1-methyl-3-indolyl)acetamide tmp52fbn6jp_chebi_relaxed.owl 0 C33H39N5O4 InChI=1S/C33H39N5O4/c1-22-17-38(23(2)21-39)33(41)28-16-26(35-32(40)15-25-19-37(4)29-8-6-5-7-27(25)29)9-10-30(28)42-31(22)20-36(3)18-24-11-13-34-14-12-24/h5-14,16,19,22-23,31,39H,15,17-18,20-21H2,1-4H3,(H,35,40)/t22-,23+,31-/m1/s1 NHCHRXXZNQAEEO-IKBQMQIHSA-N 569.695 569.30020 C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@@H]1CN(C)CC5=CC=NC=C5)[C@@H](C)CO LINCS:LSM-40465 chebi_ontology owl:Class CHEBI:65052 biolink:NamedThing tetracosanoyl-CoA(4-) A saturated fatty acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of tetracosanoyl-CoA. The major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl C24:0-coenzyme A(4-)|C24:0-CoA(4-)|tetracosanoyl-CoA|tetracosanoyl-CoA (4-)|3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(tetracosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] diphosphate}|tetracosanoyl-coenzyme A(4-)|lignoceroyl-CoA(4-) -4 C45H78N7O17P3S InChI=1S/C45H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h32-34,38-40,44,55-56H,4-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/t34-,38-,39-,40+,44-/m1/s1 MOYMQYZWIUKGGY-JBKAVQFISA-J 1114.12400 1113.44097 CCCCCCCCCCCCCCCCCCCCCCCC(=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:90736 biolink:NamedThing very long-chain acyl-CoA(4-) An acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of a very-long-chain acyl-CoA; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl a very-long-chain 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 chebi_ontology owl:Class CHEBI:127972 biolink:NamedThing N'-(2-aminophenyl)-N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide tmp52fbn6jp_chebi_relaxed.owl 0 C36H45Cl2N5O5 InChI=1S/C36H45Cl2N5O5/c1-23-19-43(24(2)22-44)36(47)27-18-26(40-34(45)11-5-4-6-12-35(46)41-31-10-8-7-9-30(31)39)14-16-32(27)48-33(23)21-42(3)20-25-13-15-28(37)29(38)17-25/h7-10,13-18,23-24,33,44H,4-6,11-12,19-22,39H2,1-3H3,(H,40,45)(H,41,46)/t23-,24+,33+/m0/s1 QAVYVNAGSVFDOJ-BCWKHWSNSA-N 698.680 697.27977 C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO LINCS:LSM-39528 chebi_ontology owl:Class CHEBI:98568 biolink:NamedThing 2-[(1S,3S,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone tmp52fbn6jp_chebi_relaxed.owl 0 C25H30N2O4 InChI=1S/C25H30N2O4/c1-26(2)18-7-8-22-20(11-18)21-12-19(30-23(15-28)25(21)31-22)13-24(29)27-10-9-16-5-3-4-6-17(16)14-27/h3-8,11,19,21,23,25,28H,9-10,12-15H2,1-2H3/t19-,21+,23-,25-/m0/s1 QQFBCVYCCQBHCE-PYTYSOFPSA-N 422.518 422.22056 CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)N4CCC5=CC=CC=C5C4 LINCS:LSM-9947 chebi_ontology owl:Class CHEBI:35724 biolink:NamedThing carbohydrate sulfate tmp52fbn6jp_chebi_relaxed.owl carbohydrate sulphates|carbohydrate sulfates chebi_ontology owl:Class CHEBI:63299 biolink:NamedThing carbohydrate derivative Any organooxygen compound derived from a carbohydrate by replacement of one or more hydroxy group(s) by an amino group, a thiol group or similar heteroatomic groups. The term also includes derivatives of these compounds. tmp52fbn6jp_chebi_relaxed.owl carbohydrate derivatives|derivatized carbohydrates|derivatized carbohydrate|derivatised carbohydrates|derivatised carbohydrate chebi_ontology owl:Class CHEBI:114554 biolink:NamedThing (4-ethoxyphenyl)-[4-[(4-ethoxyphenyl)-oxomethyl]-1,4-diazepan-1-yl]methanone tmp52fbn6jp_chebi_relaxed.owl 0 C23H28N2O4 InChI=1S/C23H28N2O4/c1-3-28-20-10-6-18(7-11-20)22(26)24-14-5-15-25(17-16-24)23(27)19-8-12-21(13-9-19)29-4-2/h6-13H,3-5,14-17H2,1-2H3 LBEADUIZJVSPSH-UHFFFAOYSA-N 396.480 396.20491 CCOC1=CC=C(C=C1)C(=O)N2CCCN(CC2)C(=O)C3=CC=C(C=C3)OCC LINCS:LSM-26015 chebi_ontology owl:Class CHEBI:15763 biolink:NamedThing nicotinic acid D-ribonucleotide A D-ribonucleotide having nicotinic acid as the nucleobase. tmp52fbn6jp_chebi_relaxed.owl beta-Nicotinate D-ribonucleotide|Nicotinic acid ribonucleotide|Nicotinate ribonucleotide|3-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium|Nicotinate D-ribonucleotide +1 C11H15NO9P InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p+1/t7-,8-,9-,10-/m1/s1 JOUIQRNQJGXQDC-ZYUZMQFOSA-O 336.21190 336.04789 O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)[n+]1cccc(c1)C(O)=O KNApSAcK:C00007447|KEGG:C01185|PDBeChem:NCN CHEBI:7561|CHEBI:12398|CHEBI:14652|CHEBI:25532|CHEBI:14651 chebi_ontology owl:Class CHEBI:37008 biolink:NamedThing nicotinic acid mononucleotide tmp52fbn6jp_chebi_relaxed.owl nicotinic acid mononucleotides chebi_ontology owl:Class CHEBI:87377 biolink:NamedThing 11-cyclopentylundecanoic acid A carbocyclic fatty acid that is undecanoic acid substituted by a cyclopentyl group at position 11. tmp52fbn6jp_chebi_relaxed.owl 10-cyclopentyldecanoic acid 0 C15H28O2 InChI=1S/C15H28O2/c16-15(17)13-7-5-3-1-2-4-6-10-14-11-8-9-12-14/h14H,1-13H2,(H,16,17) XMKHJDJISUCUGF-UHFFFAOYSA-N 240.38160 240.20893 OC(=O)CCCCCCCCCC1CCCC1 Reaxys:1952226 chebi_ontology owl:Class CHEBI:35744 biolink:NamedThing carbocyclic fatty acid Any fatty acid containing a ring composed of carbon atoms. tmp52fbn6jp_chebi_relaxed.owl carbocyclic fatty acids chebi_ontology owl:Class CHEBI:3580 biolink:NamedThing Chartreusin tmp52fbn6jp_chebi_relaxed.owl Chartreusin 0 C32H32O14 InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1 PONPPNYZKHNPKZ-RYBWXQSLSA-N 640.589 640.17921 CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@H]2[C@H](Oc3cccc4c(O)c5c6c(oc(=O)c7c(C)ccc(oc5=O)c67)c34)O[C@H](C)[C@H](O)[C@@H]2O)[C@@H]1O KNApSAcK:C00002457|CAS:6377-18-0|KEGG:C09181 chebi_ontology owl:Class CHEBI:167712 biolink:NamedThing melleolide F A sesquiterpenoid resulting from the formal condensation of the carboxy group of o-orsellinic acid with the 2-hydroxy group of (2R,2aS,4aS,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,6,7,7a,7b-octahydro-2aH-cyclobuta[e]indene-2,2a-diol. It is a metabolite isolated from the fungus Armillaria mellea. tmp52fbn6jp_chebi_relaxed.owl melleolide F|(2R,2aS,4aS,7aS,7bR)-2a-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate 0 C23H30O6 InChI=1S/C23H30O6/c1-12-5-15(25)7-17(26)19(12)20(27)29-18-10-22(4)16-9-21(2,3)8-13(16)6-14(11-24)23(18,22)28/h5-7,13,16,18,24-26,28H,8-11H2,1-4H3/t13-,16+,18-,22-,23+/m1/s1 PAOHIYZPMWDBLO-IDOJSZHESA-N 402.487 402.20424 [H][C@@]12CC(C)(C)C[C@]1([H])[C@@]1(C)C[C@@H](OC(=O)C3=C(C)C=C(O)C=C3O)[C@@]1(O)C(CO)=C2 PMID:31403293|PMID:26655762|CAS:117258-74-9|HMDB:HMDB0035027|PMID:26035099|FooDB:FDB013633|KNApSAcK:C00056548|Chemspider:8962608|MetaCyc:CPD-20140 chebi_ontology owl:Class CHEBI:38032 biolink:NamedThing carbotricyclic compound A carbopolyclic compound comprising of three carbocyclic rings. tmp52fbn6jp_chebi_relaxed.owl carbotricyclic compounds chebi_ontology owl:Class CHEBI:168050 biolink:NamedThing Osmanthuside B tmp52fbn6jp_chebi_relaxed.owl [(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 0 C29H36O13 InChI=1S/C29H36O13/c1-15-22(34)23(35)24(36)29(39-15)42-27-25(37)28(38-13-12-17-4-9-19(32)10-5-17)40-20(14-30)26(27)41-21(33)11-6-16-2-7-18(31)8-3-16/h2-11,15,20,22-32,34-37H,12-14H2,1H3/b11-6+/t15-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 PRTREKIVGSNQRM-DQHNYDBYSA-N 592.594 592.21559 O([C@H]1[C@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@H](O[C@@H](OCCC3=CC=C(O)C=C3)[C@@H]1O)CO)[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O)C Chemspider:8613847 chebi_ontology owl:Class CHEBI:36087 biolink:NamedThing cinnamate ester tmp52fbn6jp_chebi_relaxed.owl cinnamate esters|cinnamate ester chebi_ontology owl:Class CHEBI:108023 biolink:NamedThing 2-amino-1-(dimethylamino)-4-(1-naphthalenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile tmp52fbn6jp_chebi_relaxed.owl 0 C28H26N4O InChI=1S/C28H26N4O/c1-31(2)32-24-15-20(18-9-4-3-5-10-18)16-25(33)27(24)26(23(17-29)28(32)30)22-14-8-12-19-11-6-7-13-21(19)22/h3-14,20,26H,15-16,30H2,1-2H3 BRDWSRHFGGHGAV-UHFFFAOYSA-N 434.533 434.21066 CN(C)N1C2=C(C(C(=C1N)C#N)C3=CC=CC4=CC=CC=C43)C(=O)CC(C2)C5=CC=CC=C5 LINCS:LSM-19400 chebi_ontology owl:Class CHEBI:128598 biolink:NamedThing (6R,7R,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one tmp52fbn6jp_chebi_relaxed.owl 0 C22H28N2O4S InChI=1S/C22H28N2O4S/c1-29(27,28)23-13-19-22(20(15-25)24(19)21(26)14-23)18-11-9-17(10-12-18)8-4-7-16-5-2-3-6-16/h9-12,16,19-20,22,25H,2-3,5-7,13-15H2,1H3/t19-,20+,22+/m0/s1 ZSUKBHXIWPHONU-TUNNFDKTSA-N 416.536 416.17698 CS(=O)(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4 LINCS:LSM-40152 chebi_ontology owl:Class CHEBI:132935 biolink:NamedThing 3-hydroxysebacate(2-) A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-hydroxysebacic acid. tmp52fbn6jp_chebi_relaxed.owl 3-hydroxydecanedioate|3-hydroxysebacate|3-hydroxydecanedioate(2-) -2 C10H16O5 InChI=1S/C10H18O5/c11-8(7-10(14)15)5-3-1-2-4-6-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15)/p-2 OQYZCCKCJQWHIE-UHFFFAOYSA-L 216.231 216.10087 OC(CCCCCCC([O-])=O)CC([O-])=O chebi_ontology owl:Class CHEBI:132934 biolink:NamedThing 3-hydroxysebacate A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of 3-hydroxysebacic acid. tmp52fbn6jp_chebi_relaxed.owl 3-hydroxydecanedioate 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. tmp52fbn6jp_chebi_relaxed.owl 3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one|3-Rhamnoglucosylquercetin|Rutoside|Rutin|3-Rutinosyl quercetin|Quercetin-3-rutinoside|Quercetin 3-rutinoside|Phytomelin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside 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 KEGG:D08499|DrugBank:DB01698|KEGG:D00190|PMID:31382673|PMID:33917795|PMID:15601236|LINCS:LSM-2457|Beilstein:75455|KNApSAcK:C00005413|Drug_Central:3535|PMID:14979715|PMID:30307940|Reaxys:75455|KEGG:C05625|MetaCyc:RUTIN|Wikipedia:Rutin|PMID:20701244|HMDB:HMDB0003249|CAS:153-18-4|PDBeChem:RUT CHEBI:45398|CHEBI:26585|CHEBI:8923 chebi_ontology owl:Class CHEBI:38684 biolink:NamedThing tetrahydroxyflavone Any hydroxyflavone carrying four hydroxy substituents. tmp52fbn6jp_chebi_relaxed.owl tetrahydroxyflavones|tetrahydroxyflavone CHEBI:26924|CHEBI:27117 chebi_ontology owl:Class CHEBI:29172 biolink:NamedThing tRNA(Asn) tmp52fbn6jp_chebi_relaxed.owl asparagine tRNA|transfer RNA-Asn|tRNA(Asn) C10H17O10PR2(C5H8O6PR)n KEGG:C01637 CHEBI:10674|CHEBI:15168 chebi_ontology owl:Class CHEBI:15172 biolink:NamedThing tRNA(Asx) tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:166210 biolink:NamedThing Val-Gly-Trp tmp52fbn6jp_chebi_relaxed.owl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid 0 C18H24N4O4 InChI=1S/C18H24N4O4/c1-10(2)16(19)17(24)21-9-15(23)22-14(18(25)26)7-11-8-20-13-6-4-3-5-12(11)13/h3-6,8,10,14,16,20H,7,9,19H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)/t14-,16-/m0/s1 JVYIGCARISMLMV-HOCLYGCPSA-N 360.414 360.17976 O=C(NCC(=O)N[C@@H](CC=1C=2C(NC1)=CC=CC2)C(O)=O)[C@@H](N)C(C)C chebi_ontology owl:Class CHEBI:25682 biolink:NamedThing N(omega),N'(omega)-dimethyl-L-arginine A L-arginine derivative having two methyl groups at the N(omega)- and N'(omega)-positions tmp52fbn6jp_chebi_relaxed.owl SDMA|(S)-2-amino-5-(N',N''-dimethylguanidino)pentanoic acid|N5-((methylamino)(methylimino)methyl)-L-ornithine|(2S)-2-amino-5-(N',N''-dimethylcarbamimidamido)pentanoic acid|symmetric dimethylarginine|N(3),N(4)-dimethyl-L-arginine|N(3),N(4)-dimethylarginine|N(G),N'(G)-dimethyl-L-arginine|N(5)-(N,N'-dimethylcarbamimidoyl)-L-ornithine|Guanidino-N(1),N(2)-dimethylarginine|N,N'-Dimethylarginine|N(5)-[bis(methylamino)methylene]-L-ornithine|N(5)-(N,N'-dimethylamidino)-L-ornithine|N(G),N'(G)-dimethylarginine|N(G1),N(G2)-Dimethylarginine 0 C8H18N4O2 InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1 HVPFXCBJHIIJGS-LURJTMIESA-N 202.25410 202.14298 CN\C(NCCC[C@H](N)C(O)=O)=N\C PMID:21303648|PMID:12782025|PDBeChem:2MR|PMID:11950212|PMID:15494416|PMID:20936901|PMID:15827267|PMID:18815077|Beilstein:7973080|PMID:17709427|PMID:21278301|PMID:18515076|DrugBank:DB02302|PMID:16380646|PMID:16182327|PMID:19803415|PMID:12466365|PMID:19668105|PMID:11437716|Reaxys:7973080|HMDB:HMDB0003334|CAS:30344-00-4 CHEBI:39780 chebi_ontology owl:Class CHEBI:146735 biolink:NamedThing N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5S)-5-Acetamido-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-6-[[(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-3,5-dihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide tmp52fbn6jp_chebi_relaxed.owl WURCS=2.0/4,8,7/[h2122h_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-e1_e3-f1_e6-h1_f2-g1 0 C52H90N2O41 InChI=1S/C52H90N2O41/c1-12(62)53-14(3-55)24(65)41(15(64)4-56)91-46-23(54-13(2)63)31(72)42(20(9-61)88-46)92-51-40(81)44(93-49-37(78)33(74)26(67)17(6-58)85-49)30(71)22(90-51)11-83-48-39(80)43(29(70)21(89-48)10-82-47-36(77)32(73)25(66)16(5-57)84-47)94-52-45(35(76)28(69)19(8-60)87-52)95-50-38(79)34(75)27(68)18(7-59)86-50/h14-52,55-61,64-81H,3-11H2,1-2H3,(H,53,62)(H,54,63)/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-,49+,50+,51-,52+/m0/s1 FBZWITULUVIXJI-XULYFUINSA-N 1399.265 1398.50190 O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@@H]([C@H](O)[C@@H](NC(=O)C)CO)[C@H](O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO)[C@@H]2O)CO[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]6O)CO)CO)[C@@H]4O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O)CO GlyTouCan:G04681PT|GlyGen:G04681PT chebi_ontology owl:Class CHEBI:52826 biolink:NamedThing 7-methylguanosin-5'-yl group A group formed by loss of a 5'-hydroxy group from the ribose moiety of 7-methylguanosine. tmp52fbn6jp_chebi_relaxed.owl 7-methylguanosin-5'-yl +1 C11H15N5O4 281.26790 281.11240 C1(=O)NC(=NC2=C1[N+](=CN2[C@@H]3O[C@H](C*)[C@@H](O)[C@H]3O)C)N chebi_ontology owl:Class CHEBI:24459 biolink:NamedThing guanosyl group A group formed by loss of a 2'-, 3'- or 5'-hydroxy group from the ribose moiety of guanosine. tmp52fbn6jp_chebi_relaxed.owl guanosyl group|guanosyl|guanosyl groups 0 C10H12N5O4 266.234 266.08893 chebi_ontology owl:Class CHEBI:83356 biolink:NamedThing chlorophyllide b(2-) A cyclic tetrapyrrole anion that is derived from chlorophyllide b via deprotonation of the carboxy group and formation of a carbide ion. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). tmp52fbn6jp_chebi_relaxed.owl chlorophyllide b -2 C35H30MgN4O6 InChI=1S/C35H33N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-14,16,20H,1,8-10H2,2-6H3,(H3,36,37,38,39,40,41,42,43);/q-1;+2/p-3/t16-,20-;/m0./s1 WSVKRUWOLPKKOO-XXRBRTKDSA-K 626.94200 626.20267 CCC1=C(C=O)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2 chebi_ontology owl:Class CHEBI:58941 biolink:NamedThing cyclic tetrapyrrole anion An organic anion arising from deprotonation of a cyclic tetrapyrrole compound. tmp52fbn6jp_chebi_relaxed.owl cyclic tetrapyrrole anions chebi_ontology owl:Class CHEBI:137405 biolink:NamedThing (S)-2-halocarboxylic acid anion A carboxylic acid anion obtained by deprotonation of the carboxy group of any (S)-2-halocarboxylic acid; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl (S)-2-halocarboxylic acid anions|(S)-2-halocarboxylate|(S)-2-haloacids|an (S)-2-haloacid|(S)-2-halocarboxylates -1 C2HO2RX 57.028 56.99765 [O-]C(C(*)*)=O MetaCyc:S-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. tmp52fbn6jp_chebi_relaxed.owl a carboxylate|carboxylic acid anions|carboxylic anions -1 CO2R 44.00950 43.98983 [O-]C([*])=O CHEBI:58657|CHEBI:13945|CHEBI:23026|CHEBI:13626 chebi_ontology owl:Class CHEBI:127110 biolink:NamedThing (2R)-4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-butyn-2-ol tmp52fbn6jp_chebi_relaxed.owl 0 C25H36N2O3 InChI=1S/C25H36N2O3/c1-19(29)4-5-20-6-8-22(9-7-20)25-23-17-26(16-21-10-14-30-15-11-21)12-2-3-13-27(23)24(25)18-28/h6-9,19,21,23-25,28-29H,2-3,10-18H2,1H3/t19-,23-,24+,25-/m1/s1 BFTPGHPTOTYTCQ-SXPGVMETSA-N 412.566 412.27259 C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)CC4CCOCC4)O LINCS:LSM-38672 chebi_ontology owl:Class CHEBI:98317 biolink:NamedThing N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C24H23F3N2O7 InChI=1S/C24H23F3N2O7/c25-24(26,27)10-28-21(31)8-14-7-16-15-6-13(2-4-17(15)36-22(16)20(9-30)35-14)29-23(32)12-1-3-18-19(5-12)34-11-33-18/h1-6,14,16,20,22,30H,7-11H2,(H,28,31)(H,29,32)/t14-,16-,20-,22+/m1/s1 IXBLMXNUAYKSQM-YKHKRFOZSA-N 508.445 508.14574 C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC(F)(F)F LINCS:LSM-9696 chebi_ontology owl:Class CHEBI:89528 biolink:NamedThing PA(18:1(11Z)/18:1(11Z)) tmp52fbn6jp_chebi_relaxed.owl PA(36:2)|PA(18:1n7/18:1n7)|Phosphatidic acid(18:1/18:1)|Phosphatidic acid(36:2)|PA(18:1/18:1)|1,2-Di(11Z-octadecenoyl)-rac-phosphatidic acid|PA(18:1w7/18:1w7)|Phosphatidic acid(18:1n7/18:1n7)|[(2R)-2,3-bis[(11Z)-octadec-11-enoyloxy]propoxy]phosphonic acid|1,2-Divaccenoyl-rac-glycero-3-phosphate|Phosphatidic acid(18:1w7/18:1w7) 0 C39H73O8P InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,37H,3-12,17-36H2,1-2H3,(H2,42,43,44)/b15-13-,16-14-/t37-/m1/s1 LMYYBYHAZAFVTR-RLSIPVDZSA-N 700.967 700.50431 C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OP(O)(=O)O PMID:16185776|HMDB:HMDB0007862|PMID:12618218|MetaCyc:L-PHOSPHATIDATE|PMID:20671299|Wikipedia:Lecithin chebi_ontology owl:Class CHEBI:134237 biolink:NamedThing phosphatidic acid 36:2 A phosphatidic acid in which the two acyl groups contain a total of 36 carbons and 2 double bonds. tmp52fbn6jp_chebi_relaxed.owl PA(36:2) 0 C39H73O8P 226.078 700.50431 O(C(*)=O)C(COC(=O)*)COP(=O)(O)O chebi_ontology owl:Class CHEBI:63406 biolink:NamedThing ketotetrose derivative A ketose derivative that is formally obtained from a ketotetrose. tmp52fbn6jp_chebi_relaxed.owl ketotetrose derivatives chebi_ontology owl:Class CHEBI:63402 biolink:NamedThing ketose derivative A monosaccharide derivative that is formally obtained from a ketose. tmp52fbn6jp_chebi_relaxed.owl ketose derivatives chebi_ontology owl:Class CHEBI:72669 biolink:NamedThing (+)-phytocassane D A phytocassane that is (+)-phytocassane A in which the hydroxy group at position 2 has been oxidised to the corresponding ketone, while the keto group at position 3 has been reduced to give the corresponding 3alpha hydroxy group. tmp52fbn6jp_chebi_relaxed.owl (2S,4aR,4bR,8S,8aR,10aS)-2-hydroxy-1,1,4a,8-tetramethyl-7-vinyl-1,4a,4b,8,8a,9,10,10a-octahydrophenanthrene-3,5(2H,4H)-dione|phytocassane D|(3alpha,5beta,8alpha,9beta,10alpha,14beta)-3-hydroxy-14-methyl-13-vinylpodocarp-12-ene-2,11-dione|(2S,4aR,4bR,8S,8aR,10aS)-7-ethenyl-2-hydroxy-1,1,4a,8-tetramethyl-1,4a,4b,8,8a,9,10,10a-octahydrophenanthrene-3,5(2H,4H)-dione|3alpha-hydroxy-14beta-methyl-13-vinyl-5beta,8alpha,9beta,10alpha-podocarp-12-ene-2,11-dione 0 C20H28O3 InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,16-18,23H,1,7-8,10H2,2-5H3/t11-,13-,16-,17+,18-,20-/m1/s1 DGUIKAVSMBLZCL-MKSLXUROSA-N 316.435 316.20384 C1C([C@H](C([C@]2([H])[C@]1(C)[C@@]3(C(C=C([C@H]([C@]3(CC2)[H])C)C=C)=O)[H])(C)C)O)=O chebi_ontology owl:Class CHEBI:46640 biolink:NamedThing diketone A compound that contains two ketone functionalities. tmp52fbn6jp_chebi_relaxed.owl diketones Wikipedia:Diketone chebi_ontology owl:Class CHEBI:23003 biolink:NamedThing carbamate ester Any ester of carbamic acid or its N-substituted derivatives. tmp52fbn6jp_chebi_relaxed.owl carbamate esters|carbamates Wikipedia:Carbamate chebi_ontology owl:Class CHEBI:138380 biolink:NamedThing RhoA inhibitor Any inhibitor that interferes with the action of the protein RhoA. tmp52fbn6jp_chebi_relaxed.owl RhoA GTPase inhibitors|Ras homolog gene family, member A inhibitors|Ras homolog gene family, member A inhibitor|RhoA GTPase inhibitor|RhoA inhibitors Wikipedia:RHOA 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. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:70167 biolink:NamedThing eutypoid E A butenolide that is furan-2(5H)-one substituted by a 3,5-dihydroxyphenyl group at position 3 and a 3,4-dihydroxybenzyl group at position 4. It has been isolated from Penicillium species. tmp52fbn6jp_chebi_relaxed.owl 4-(3,4-dihydroxybenzyl)-3-(3,5-dihydroxyphenyl)furan-2(5H)-one 0 C17H14O6 InChI=1S/C17H14O6/c18-12-5-10(6-13(19)7-12)16-11(8-23-17(16)22)3-9-1-2-14(20)15(21)4-9/h1-2,4-7,18-21H,3,8H2 BMROQCPWMNUZGZ-UHFFFAOYSA-N 314.28950 314.07904 Oc1cc(O)cc(c1)C1=C(Cc2ccc(O)c(O)c2)COC1=O PMID:21126094|Reaxys:21218501 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. tmp52fbn6jp_chebi_relaxed.owl polyphenols Wikipedia:Polyphenol chebi_ontology owl:Class CHEBI:127678 biolink:NamedThing (6R,7S,8R)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-2-one tmp52fbn6jp_chebi_relaxed.owl 0 C22H28N2O3 InChI=1S/C22H28N2O3/c1-4-20(26)23-12-18-22(19(14-25)24(18)21(27)13-23)17-10-8-16(9-11-17)7-5-6-15(2)3/h8-11,15,18-19,22,25H,4,6,12-14H2,1-3H3/t18-,19-,22-/m0/s1 JEIGSWUEAJXIOX-IPJJNNNSSA-N 368.470 368.20999 CCC(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC(C)C LINCS:LSM-39235 chebi_ontology owl:Class CHEBI:123239 biolink:NamedThing 4-hydroxy-1-(2-methylpropyl)-2-oxo-N-[4-oxo-2-(phenylmethyl)-3-quinazolinyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C29H30N4O4 InChI=1S/C29H30N4O4/c1-18(2)17-32-23-15-9-7-13-21(23)26(34)25(29(32)37)27(35)31-33-24(16-19-10-4-3-5-11-19)30-22-14-8-6-12-20(22)28(33)36/h3-6,8,10-12,14,18,34H,7,9,13,15-17H2,1-2H3,(H,31,35) LOTXDUWATXMTKQ-UHFFFAOYSA-N 498.574 498.22671 CC(C)CN1C2=C(CCCC2)C(=C(C1=O)C(=O)NN3C(=NC4=CC=CC=C4C3=O)CC5=CC=CC=C5)O LINCS:LSM-34681 chebi_ontology owl:Class CHEBI:71869 biolink:NamedThing phosphatidylethanolamine O-42:2 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 42 carbons and 2 double bonds. tmp52fbn6jp_chebi_relaxed.owl phosphatidylethanolamine(O-42:2)|PE O-42:2|PE(O-42:2) 0 C47H92NO7P 814.2096 813.66114 [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. tmp52fbn6jp_chebi_relaxed.owl alkyl,acyl-sn-glycero-3-phosphoethanolamine|acyl,alkyl-sn-glycero-3-phosphoethanolamine zwitterion|acyl,alkyl-sn-glycero-3-phosphoethanolamine 0 C5H12NO6PR2 213.126 213.04022 [H][C@@](CO[*])(COP([O-])(=O)OCC[NH3+])O[*] chebi_ontology owl:Class CHEBI:167557 biolink:NamedThing cannabichromenic acid A chromenol that is 2H-chromene substituted by methyl, 2-methylpent-2-en-5-yl, hydroxy, carboxy and pentyl groups at positions 2,2,5,6 and 7, respectively. tmp52fbn6jp_chebi_relaxed.owl (+)-cannabichromenic acid|CBCA|5-hydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-7-pentyl-2H-chromene-6-carboxylic acid|5-hydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-7-pentyl-2H-1-benzopyran-6-carboxylic acid|5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-6-carboxylic acid 0 C22H30O4 InChI=1S/C22H30O4/c1-5-6-7-10-16-14-18-17(20(23)19(16)21(24)25)11-13-22(4,26-18)12-8-9-15(2)3/h9,11,13-14,23H,5-8,10,12H2,1-4H3,(H,24,25) HRHJHXJQMNWQTF-UHFFFAOYSA-N 358.478 358.21441 CCCCCC1=CC2=C(C=CC(C)(CCC=C(C)C)O2)C(O)=C1C(O)=O PMID:31686510|PMID:33395525|PMID:32728233|Patent:GB2459125|AGR:IND605965344|Patent:WO2009125198|PMID:32824356|PMID:29619743|PMID:32608035|PMID:5706836|PMID:30053500|PMID:9862135|Chemspider:2341420|CAS:20408-52-0|KNApSAcK:C00053033 chebi_ontology owl:Class CHEBI:173732 biolink:NamedThing Noradrenochrome tmp52fbn6jp_chebi_relaxed.owl 3-hydroxy-3,7-dihydro-2H-indole-5,6-dione 0 C8H7NO3 InChI=1S/C8H7NO3/c10-6-1-4-5(2-7(6)11)9-3-8(4)12/h1,8,12H,2-3H2 PTQNKGWWIYGAAE-UHFFFAOYSA-N 165.148 165.04259 OC1C=2C(=NC1)CC(=O)C(=O)C2 HMDB:HMDB0013030|Chemspider:8351782 chebi_ontology owl:Class CHEBI:8891 biolink:NamedThing Roridin A tmp52fbn6jp_chebi_relaxed.owl Roridin A 0 C29H40O9 InChI=1S/C29H40O9/c1-17-9-11-28-15-35-26(33)25(32)18(2)10-12-34-20(19(3)30)7-5-6-8-24(31)38-21-14-23(37-22(28)13-17)29(16-36-29)27(21,28)4/h5-8,13,18-23,25,30,32H,9-12,14-16H2,1-4H3/b7-5+,8-6-/t18-,19-,20-,21-,22-,23-,25+,27-,28-,29-/m1/s1 NSFWWJIQIKBZMJ-YKNYLIOZSA-N 532.624 532.26723 C[C@@H](O)[C@@H]1OCC[C@@H](C)[C@H](O)C(=O)OC[C@]23CCC(C)=C[C@H]2O[C@@H]2C[C@@H](OC(=O)\C=C/C=C/1)[C@@]3(C)[C@@]21CO1 CAS:14729-29-4|KEGG:C09716|KNApSAcK:C00003179 chebi_ontology owl:Class CHEBI:43040 biolink:NamedThing hadacidin A monocarboxylic acid that is N-hydroxyglycine in which the hydrogen attached to the nitrogen is replaced by a formyl group. It was originally isolated from cultures of Penicillium frequentans. tmp52fbn6jp_chebi_relaxed.owl [formyl(hydroxy)amino]acetic acid|HADACIDIN|N-hydroxyformamidoacetic acid|N-formyl-N-hydroxyglycine|N-formyl hydroxyaminoacetic acid|N-formyl-N- hydroxyaminoacetic acid 0 C3H5NO4 InChI=1S/C3H5NO4/c5-2-4(8)1-3(6)7/h2,8H,1H2,(H,6,7) URJHVPKUWOUENU-UHFFFAOYSA-N 119.07610 119.02186 ON(CC(O)=O)C=O PMID:14000306|Patent:US3154578|DrugBank:DB02109|Reaxys:1927168|PMID:16655897|PMID:13911878|CAS:689-13-4|PMID:5938955|PMID:14020377|PDBeChem:HDA chebi_ontology owl:Class CHEBI:99336 biolink:NamedThing N-[(4R,7S,8R)-5-[(2,5-difluorophenyl)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]-2-methoxyacetamide tmp52fbn6jp_chebi_relaxed.owl 0 C27H35F2N3O5 InChI=1S/C27H35F2N3O5/c1-17-12-32(13-19-10-20(28)6-8-23(19)29)18(2)15-37-24-9-7-21(30-26(33)16-35-4)11-22(24)27(34)31(3)14-25(17)36-5/h6-11,17-18,25H,12-16H2,1-5H3,(H,30,33)/t17-,18+,25-/m0/s1 ZVOSTPFCAQQCID-ATLLOTDBSA-N 519.582 519.25448 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=C(C=CC(=C3)F)F LINCS:LSM-10715 chebi_ontology owl:Class CHEBI:129352 biolink:NamedThing LSM-40903 tmp52fbn6jp_chebi_relaxed.owl 0 C29H35N3O5 InChI=1S/C29H35N3O5/c1-31-15-14-23-12-13-25(35-3)26(37-23)19-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23+,25-,26+/m0/s1 PPQNLGLVWDESKN-ALNDXVPUSA-N 505.606 505.25767 CN1CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC LINCS:LSM-40903 chebi_ontology owl:Class CHEBI:83275 biolink:NamedThing hypothemycin A macrolide that is isolated from the cultured broth of Hypomyces subiculosus and shows antifungal activity and inhibits the growth of some human cancer cells. tmp52fbn6jp_chebi_relaxed.owl (1aR,8S,10Z,13S,14S,15aR)-5,13,14-trihydroxy-3-methoxy-8-methyl-8,9,13,14,15,15a-hexahydro-6H-oxireno[k][2]benzoxacyclotetradecine-6,12(1aH)-dione 0 C19H22O8 InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/b5-3-/t9-,14-,15+,17+,18+/m0/s1 SSNQAUBBJYCSMY-KNTMUCJRSA-N 378.37320 378.13147 COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)C(=O)\C=C/C[C@H](C)OC2=O Reaxys:6160688|PMID:10598882|PMID:10595743|PMID:23853713|PMCID:PMC3721247|PMID:20118535|PMID:19821460|PMID:17691074|PMID:18567690|PMID:10421424|PMID:20222707|PMID:24106914|PMID:22674780 chebi_ontology owl:Class CHEBI:52314 biolink:NamedThing rhodamine 101 tmp52fbn6jp_chebi_relaxed.owl 2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium-9-yl)benzoate|Rhodamine 640 0 C32H30N2O3 InChI=1S/C32H30N2O3/c35-32(36)22-10-2-1-9-21(22)27-25-17-19-7-3-13-33-15-5-11-23(28(19)33)30(25)37-31-24-12-6-16-34-14-4-8-20(29(24)34)18-26(27)31/h1-2,9-10,17-18H,3-8,11-16H2 MUSLHCJRTRQOSP-UHFFFAOYSA-N 490.59220 490.22564 [O-]C(=O)c1ccccc1C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34 CAS:64339-18-0|Beilstein:5680006 chebi_ontology owl:Class CHEBI:35285 biolink:NamedThing iminium betaine tmp52fbn6jp_chebi_relaxed.owl iminium betaines chebi_ontology owl:Class CHEBI:170363 biolink:NamedThing TG(18:3(9Z,12Z,15Z)/20:0/18:3(9Z,12Z,15Z)) tmp52fbn6jp_chebi_relaxed.owl 1,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propan-2-yl icosanoate 0 C59H102O6 InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h8-9,11-12,17-18,20-21,26-27,30-31,56H,4-7,10,13-16,19,22-25,28-29,32-55H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,30-26-,31-27- UFLSYUZWDSPXRB-KGJOVPCRSA-N 907.459 906.76764 O(C(=O)CCCCCCCCCCCCCCCCCCC)C(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC HMDB:HMDB0055176|Chemspider:30778303 chebi_ontology owl:Class CHEBI:120304 biolink:NamedThing N-[2-[(2S,5R,6R)-5-[[cyclobutyl(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyrazinecarboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C18H26N4O4 InChI=1S/C18H26N4O4/c23-11-16-14(22-17(24)12-2-1-3-12)5-4-13(26-16)6-7-21-18(25)15-10-19-8-9-20-15/h8-10,12-14,16,23H,1-7,11H2,(H,21,25)(H,22,24)/t13-,14+,16-/m0/s1 DHOFHCIZNIPSHR-LZWOXQAQSA-N 362.424 362.19541 C1CC(C1)C(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCNC(=O)C3=NC=CN=C3 LINCS:LSM-31747 chebi_ontology owl:Class CHEBI:104565 biolink:NamedThing N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide tmp52fbn6jp_chebi_relaxed.owl 0 C28H39N3O4 InChI=1S/C28H39N3O4/c1-6-10-27(32)29-23-13-14-25-24(15-23)28(33)30(4)18-26(34-5)20(2)16-31(21(3)19-35-25)17-22-11-8-7-9-12-22/h7-9,11-15,20-21,26H,6,10,16-19H2,1-5H3,(H,29,32)/t20-,21-,26+/m0/s1 PEHKQIRDOAVSKY-ISJBWFOZSA-N 481.628 481.29406 CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3)C LINCS:LSM-15929 chebi_ontology owl:Class CHEBI:156378 biolink:NamedThing S-(acetaldehyde)-L-cysteine zwitterion Major microspecies at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl S-(acetaldehyde)-L-cysteine 0 C5H9NO3S InChI=1S/C5H9NO3S/c6-4(5(8)9)3-10-2-1-7/h1,4H,2-3,6H2,(H,8,9)/t4-/m0/s1 DRZHETASIKUFOK-BYPYZUCNSA-N 163.190 163.03031 [O-]C([C@H](CSCC=O)[NH3+])=O chebi_ontology owl:Class CHEBI:47910 biolink:NamedThing S-substituted L-cysteine tmp52fbn6jp_chebi_relaxed.owl R-S-Cysteine|S-Substituted L-cysteine|S-substituted L-cysteines 0 C3H6NO2SR 120.15000 120.01192 N[C@@H](CS[*])C(O)=O KEGG:C05726 CHEBI:13794|CHEBI:8969 chebi_ontology owl:Class CHEBI:97445 biolink:NamedThing 1-(2-methoxyphenyl)-3-[(4S,7S,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 tmp52fbn6jp_chebi_relaxed.owl 0 C26H36N4O5 InChI=1S/C26H36N4O5/c1-17-14-29(3)18(2)16-35-22-12-11-19(13-20(22)25(31)30(4)15-24(17)34-6)27-26(32)28-21-9-7-8-10-23(21)33-5/h7-13,17-18,24H,14-16H2,1-6H3,(H2,27,28,32)/t17-,18-,24-/m0/s1 MQWQDAVBIBJDRV-XFAGBWLFSA-N 484.589 484.26857 C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)C LINCS:LSM-8824 chebi_ontology owl:Class CHEBI:110452 biolink:NamedThing 1-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-fluorophenyl)urea tmp52fbn6jp_chebi_relaxed.owl 0 C26H31FN4O5 InChI=1S/C26H31FN4O5/c1-30-8-10-31(11-9-30)24(33)14-19-13-21-20-12-18(6-7-22(20)36-25(21)23(15-32)35-19)29-26(34)28-17-4-2-16(27)3-5-17/h2-7,12,19,21,23,25,32H,8-11,13-15H2,1H3,(H2,28,29,34)/t19-,21+,23+,25-/m1/s1 PSOSBQVEQWFUAG-IQKBUIRBSA-N 498.548 498.22785 CN1CCN(CC1)C(=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)F LINCS:LSM-21899 chebi_ontology owl:Class CHEBI:126914 biolink:NamedThing [(8R,9R,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol tmp52fbn6jp_chebi_relaxed.owl 0 C27H35N3O3S InChI=1S/C27H35N3O3S/c1-21-9-4-5-11-26(21)34(32,33)29-17-6-7-18-30-24(19-29)27(25(30)20-31)23-14-12-22(13-15-23)10-8-16-28(2)3/h4-5,9,11-15,24-25,27,31H,6-7,16-20H2,1-3H3/t24-,25-,27+/m0/s1 OWCQDSOVMCWDRH-OHSXHVKISA-N 481.652 481.23991 CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C#CCN(C)C LINCS:LSM-38477 chebi_ontology owl:Class CHEBI:51996 biolink:NamedThing perchlorofulvalene tmp52fbn6jp_chebi_relaxed.owl 2,2',3,3',4,4',5,5'-octachlorobi-2,4-cyclopentadien-1-ylidene|octachloropentafulvalene|1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachloro-2,4-cyclopentadien-1-ylidene)-1,3-cyclopentadiene|2,2',3,3',4,4',5,5'-octachloro-1,1'-bi(cyclopenta-2,4-dien-1-ylidene)|octachlorobicyclopentadienylidene|1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachloro-2,4-cyclopentadiene-1-ylidene)-1,3-cyclopentadiene|octachlorofulvalene|2,2',3,3',4,4',5,5'-octachlorobi-2,4-cyclopentadiene-1-ylidene 0 C10Cl8 InChI=1S/C10Cl8/c11-3-1(4(12)8(16)7(3)15)2-5(13)9(17)10(18)6(2)14 KWINUFZNQMNMJP-UHFFFAOYSA-N 403.73100 399.75082 ClC1=C(Cl)C(C(Cl)=C1Cl)=C1C(Cl)=C(Cl)C(Cl)=C1Cl Gmelin:488390|Beilstein:2059601|CAS:6298-65-3 chebi_ontology owl:Class CHEBI:39226 biolink:NamedThing chlorocarbon Compounds consisting wholly of chlorine and carbon. tmp52fbn6jp_chebi_relaxed.owl chlorocarbon|chlorocarbons chebi_ontology owl:Class CHEBI:157094 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-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,5-bis[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-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-(hydroxymethyl)oxan-3-yl]acetamide tmp52fbn6jp_chebi_relaxed.owl 2-acetamido-2-deoxy-D-gluco-hexopyranosyl-(1->2)-[2-acetamido-2-deoxy-D-gluco-hexopyranosyl-(1->4)]-alpha-D-manno-hexopyranosyl-(1->3)-[2-acetamido-2-deoxy-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|WURCS=2.0/4,8,7/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2122h-1x_1-5_2*NCC/3=O]/1-1-2-3-4-4-3-4/a4-b1_b4-c1_c3-d1_c6-g1_d2-e1_d4-f1_g2-h1|GlcNAc(?1-2)[GlcNAc(?1-4)]Man(a1-3)[GlcNAc(?1-2)Man(a1-6)]Man(b1-4)GlcNAc(b1-4)b-GlcNAc 0 C58H97N5O41 InChI=1S/C58H97N5O41/c1-14(71)59-27-40(84)45(23(10-68)91-51(27)89)99-55-31(63-18(5)75)41(85)46(24(11-69)96-55)101-56-44(88)48(36(80)26(98-56)13-90-57-49(42(86)35(79)22(9-67)95-57)103-53-29(61-16(3)73)38(82)33(77)20(7-65)93-53)102-58-50(104-54-30(62-17(4)74)39(83)34(78)21(8-66)94-54)43(87)47(25(12-70)97-58)100-52-28(60-15(2)72)37(81)32(76)19(6-64)92-52/h19-58,64-70,76-89H,6-13H2,1-5H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,75)/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+,58-/m1/s1 KIMXDNDGPDJFEL-KQALXHBZSA-N 1520.408 1519.56590 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]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O)O[C@@H]([C@H]1O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4OC5O[C@@H]([C@@H](O)[C@H](O)[C@H]5NC(=O)C)CO)CO)[C@H]6O[C@@H]([C@@H](OC7O[C@@H]([C@@H](O)[C@H](O)[C@H]7NC(=O)C)CO)[C@H](O)[C@@H]6OC8O[C@@H]([C@@H](O)[C@H](O)[C@H]8NC(=O)C)CO)CO GlyTouCan:G35479XP|GlyGen:G35479XP chebi_ontology owl:Class CHEBI:95928 biolink:NamedThing N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C26H34N4O5S InChI=1S/C26H34N4O5S/c1-18(2)7-6-8-21-9-10-25-23(13-21)35-24(16-29(5)26(32)22-14-27-11-12-28-22)19(3)15-30(20(4)17-31)36(25,33)34/h9-14,18-20,24,31H,7,15-17H2,1-5H3/t19-,20-,24+/m0/s1 ALBVOUUIQWHTKA-MZLICYQSSA-N 514.639 514.22499 C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@@H]1CN(C)C(=O)C3=NC=CN=C3)[C@@H](C)CO LINCS:LSM-7307 chebi_ontology owl:Class CHEBI:38314 biolink:NamedThing pyrazines tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:101436 biolink:NamedThing 2-[(3S,6aR,8R,10aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide tmp52fbn6jp_chebi_relaxed.owl 0 C31H34N2O6 InChI=1S/C31H34N2O6/c34-25-17-33(16-21-6-13-28-29(14-21)38-20-37-28)27-12-11-26(39-30(27)19-36-18-25)15-31(35)32-24-9-7-23(8-10-24)22-4-2-1-3-5-22/h1-10,13-14,25-27,30,34H,11-12,15-20H2,(H,32,35)/t25-,26+,27+,30-/m0/s1 OJBHRHOQEWVARJ-TXQUNOLYSA-N 530.613 530.24169 C1C[C@@H]2[C@H](COC[C@H](CN2CC3=CC4=C(C=C3)OCO4)O)O[C@H]1CC(=O)NC5=CC=C(C=C5)C6=CC=CC=C6 LINCS:LSM-12799 chebi_ontology owl:Class CHEBI:129329 biolink:NamedThing LSM-40880 tmp52fbn6jp_chebi_relaxed.owl 0 C29H35N3O5 InChI=1S/C29H35N3O5/c1-31-19-27-26(35-3)12-10-23(37-27)13-14-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23-,26+,27-/m1/s1 CIRYYAWURCKBQH-JUIYCPNDSA-N 505.606 505.25767 CN1C[C@@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC LINCS:LSM-40880 chebi_ontology owl:Class CHEBI:93880 biolink:NamedThing octanoic acid [6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-(2-methyl-1-oxobut-2-enoxy)-2-oxo-4-(1-oxobutoxy)-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] ester tmp52fbn6jp_chebi_relaxed.owl 0 C34H50O12 InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3 IXFPJGBNCFXKPI-UHFFFAOYSA-N 650.755 650.33023 CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O LINCS:LSM-4454 chebi_ontology owl:Class CHEBI:136585 biolink:NamedThing 2-hydroxy-17beta-estradiol 3-sulfate A steroid sulfate that is 2-hydroxy-17beta-estradiol in which the phenolic hydrogen at position 3 has been replaced by a sulfo group. tmp52fbn6jp_chebi_relaxed.owl estra-1,3,5(10)-triene-2,3,17beta-triol 3-sulfate|2,17beta-dihydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfate|(17beta)-estra-1,3,5(10)-triene-2,3,17-triol 3-sulfate|(17beta)-2,17-dihydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfate 0 C18H24O6S InChI=1S/C18H24O6S/c1-18-7-6-11-12(14(18)4-5-17(18)20)3-2-10-8-16(24-25(21,22)23)15(19)9-13(10)11/h8-9,11-12,14,17,19-20H,2-7H2,1H3,(H,21,22,23)/t11-,12+,14-,17-,18-/m0/s1 SAURDTOTDJOGPE-XSSYPUMDSA-N 368.446 368.12936 C1[C@]2([C@]3([C@@](C4=C(C=C(OS(O)(=O)=O)C(=C4)O)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H] PMID:17425406|Reaxys:7274122 chebi_ontology owl:Class CHEBI:97354 biolink:NamedThing LSM-8733 tmp52fbn6jp_chebi_relaxed.owl 0 C32H38N4O5 InChI=1S/C32H38N4O5/c1-19-15-36(20(2)17-37)32(39)30-29(25-13-9-10-14-26(25)35(30)6)24-12-8-7-11-23(24)18-40-27(19)16-34(5)31(38)28-21(3)33-41-22(28)4/h7-14,19-20,27,37H,15-18H2,1-6H3/t19-,20+,27-/m0/s1 LBGXIXNVJUEMSO-VKIDHGPPSA-N 558.669 558.28422 C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=C(ON=C4C)C)C5=CC=CC=C5N2C)[C@H](C)CO LINCS:LSM-8733 chebi_ontology owl:Class CHEBI:112021 biolink:NamedThing N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide tmp52fbn6jp_chebi_relaxed.owl 0 C24H39N3O6S InChI=1S/C24H39N3O6S/c1-17-13-27(14-19-8-10-32-11-9-19)18(2)16-33-22-7-6-20(25-34(5,29)30)12-21(22)24(28)26(3)15-23(17)31-4/h6-7,12,17-19,23,25H,8-11,13-16H2,1-5H3/t17-,18+,23-/m1/s1 PYPATSURXBWVGX-IEGUWTFLSA-N 497.650 497.25596 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)CC3CCOCC3 LINCS:LSM-23434 chebi_ontology owl:Class CHEBI:71450 biolink:NamedThing beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-GlcpNAc An amino trisaccharide comprised of two beta-D-galactose residues linked (1->4), with the one at the reducing end being linked (1->4) to an N-acetyl-D-glucosamine residue. tmp52fbn6jp_chebi_relaxed.owl beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine|beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose|WURCS=2.0/2,3,2/[a2122h-1x_1-5_2*NCC/3=O][a2112h-1b_1-5]/1-2-2/a4-b1_b4-c1|betaLacNAc|beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-GlcNAc 0 C20H35NO16 InChI=1S/C20H35NO16/c1-5(25)21-9-11(27)16(7(3-23)33-18(9)32)36-20-15(31)13(29)17(8(4-24)35-20)37-19-14(30)12(28)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12+,13-,14-,15-,16-,17+,18?,19+,20+/m1/s1 QOITYCLKNIWNMP-QDRCFXCOSA-N 545.48900 545.19558 CC(=O)N[C@H]1C(O)O[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]3O)[C@H](O)[C@H]2O)[C@@H]1O GlyGen:G55738TQ|GlyTouCan:G55738TQ|PMID:22948803 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. tmp52fbn6jp_chebi_relaxed.owl amino trisaccharides chebi_ontology owl:Class CHEBI:134091 biolink:NamedThing perfluorinated compound An organofluorine compound containing only C-F bonds (no C-H bonds) and C-C bonds but also other heteroatoms (particularly other halogens, oxygen, and sulfur). Their properties represent a blend of fluorocarbons (containing only C-F and C-C bonds) and the parent functionalised organic species. tmp52fbn6jp_chebi_relaxed.owl PFCs|PFC|perfluorinated compounds Wikipedia:Perfluorinated_compound chebi_ontology owl:Class CHEBI:68141 biolink:NamedThing scorzotomentosin, (rac)- tmp52fbn6jp_chebi_relaxed.owl 0 C16H14O4 InChI=1S/C16H14O4/c1-19-13-4-2-3-11-9-14(20-16(18)15(11)13)10-5-7-12(17)8-6-10/h2-8,14,17H,9H2,1H3 NDEGOVKGGPNZCS-UHFFFAOYSA-N 270.28000 270.08921 COc1cccc2CC(OC(=O)c12)c1ccc(O)cc1 PMID:21650157 chebi_ontology owl:Class CHEBI:38444 biolink:NamedThing 2-benzopyran tmp52fbn6jp_chebi_relaxed.owl 2-benzopyrans chebi_ontology owl:Class CHEBI:67501 biolink:NamedThing gordonoside M A triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. tmp52fbn6jp_chebi_relaxed.owl 1-O-[(3beta,16alpha)-3-{[6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-L-arabinopyranosyl-(1->3)-beta-D-glucopyranuronosyl]oxy}-16-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose 0 C53H84O23 InChI=1S/C53H84O23/c1-21-30(57)33(60)35(62)43(70-21)75-41-31(58)24(55)20-69-46(41)73-39-37(64)40(42(66)67)74-45(38(39)65)72-29-12-13-50(6)26(49(29,4)5)11-14-51(7)27(50)10-9-22-23-17-48(2,3)15-16-53(23,28(56)18-52(22,51)8)47(68)76-44-36(63)34(61)32(59)25(19-54)71-44/h9,21,23-41,43-46,54-65H,10-20H2,1-8H3,(H,66,67)/t21-,23-,24-,25+,26-,27+,28+,29-,30-,31-,32+,33+,34-,35+,36+,37-,38+,39-,40-,41+,43-,44-,45+,46-,50-,51+,52+,53+/m0/s1 PNVAFUMGIGXLFN-IJUOOPMQSA-N 1089.22030 1088.54034 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@@H]2[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@@]6([C@H](O)C[C@@]54C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3(C)C)O[C@@H]([C@H]2O)C(O)=O)[C@H](O)[C@H](O)[C@H]1O PMID:21473609|Reaxys:21534293 chebi_ontology owl:Class CHEBI:156337 biolink:NamedThing ddhUTP tmp52fbn6jp_chebi_relaxed.owl ddh-UTP 0 C9H13N2O14P3 InChI=1S/C9H13N2O14P3/c12-6-3-5(23-8(6)11-2-1-7(13)10-9(11)14)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-3,6,8,12H,4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t6-,8-/m1/s1 DKBYXYLHITWDDN-HTRCEHHLSA-N 466.124 465.95796 P(OCC=1O[C@@H](N2C=CC(NC2=O)=O)[C@H](O)C1)(OP(OP(O)(O)=O)(O)=O)(O)=O chebi_ontology owl:Class CHEBI:179483 biolink:NamedThing 5Z-Tetradecenal tmp52fbn6jp_chebi_relaxed.owl (Z)-tetradec-5-enal 0 C14H26O InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h9-10,14H,2-8,11-13H2,1H3/b10-9- HJCIVWWOKIXNOJ-KTKRTIGZSA-N 210.361 210.19837 O=CCCC/C=C\CCCCCCCC Chemspider:4935493|LIPID_MAPS_instance:LMFA06000178 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. tmp52fbn6jp_chebi_relaxed.owl a fatty aldehyde|fatty aldehydes 0 CHOR 29.01800 29.00274 [*]C=O PMID:21341652|PMID:15210368|PMID:21347727 chebi_ontology owl:Class CHEBI:27853 biolink:NamedThing diethyl (2S,3R)-2-methyl-3-hydroxysuccinate tmp52fbn6jp_chebi_relaxed.owl CHEBI:23708|CHEBI:4522 chebi_ontology owl:Class CHEBI:23711 biolink:NamedThing diethyl 2-methyl-3-hydroxysuccinate tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:48220 biolink:NamedThing 2,4-dichlorobenzyl alcohol A member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 2 and 4 are replaced by chlorines. tmp52fbn6jp_chebi_relaxed.owl 2,4-dichlorobenzyl alcohol|(2,4-dichlorophenyl)methanol|Dybenal|2,4-dichlorobenzenemethanol 0 C7H6Cl2O InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2 DBHODFSFBXJZNY-UHFFFAOYSA-N 177.02734 175.97957 OCc1ccc(Cl)cc1Cl Beilstein:1448652|Gmelin:603029|CAS:1777-82-8|Drug_Central:3140 chebi_ontology owl:Class CHEBI:61403 biolink:NamedThing psicosyllysine(1+) An amino-acid cation comprising psicosyllysine having a deprotonated carboxy group and both amino groups protonated; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl psicosyllysine cation|N(6)-(D-psicosyl)-L-lysine|(2S)-2-azaniumyl-6-{[(3R,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]azaniumyl}hexanoate|(2S)-2-ammonio-6-{[(3R,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]ammonio}hexanoate +1 C12H25N2O7 InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p+1/t7-,9+,10-,11+/m0/s1 BFSYFTQDGRDJNV-CDEVMZEPSA-O 309.33610 309.16563 [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@H](O)[C@H](O)[C@H](O)CO)C([O-])=O MetaCyc:PSICOSELYSINE chebi_ontology owl:Class CHEBI:33703 biolink:NamedThing amino-acid cation tmp52fbn6jp_chebi_relaxed.owl amino-acid cation|amino-acid cations|amino acid cation chebi_ontology owl:Class CHEBI:95740 biolink:NamedThing (2S)-2-[(4S,5S)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol tmp52fbn6jp_chebi_relaxed.owl 0 C26H40N2O5S InChI=1S/C26H40N2O5S/c1-5-6-7-8-22-9-10-26-24(15-22)33-25(18-27(4)17-23-11-13-32-14-12-23)20(2)16-28(21(3)19-29)34(26,30)31/h9-10,15,20-21,23,25,29H,5-6,11-14,16-19H2,1-4H3/t20-,21-,25+/m0/s1 YPWSXDREONXLFW-STWLZBDKSA-N 492.673 492.26579 CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)CC3CCOCC3)C)[C@@H](C)CO LINCS:LSM-7119 chebi_ontology owl:Class CHEBI:169697 biolink:NamedThing Heptanoylcholine tmp52fbn6jp_chebi_relaxed.owl 2-heptanoyloxyethyl(trimethyl)azanium +1 C12H26NO2 InChI=1S/C12H26NO2/c1-5-6-7-8-9-12(14)15-11-10-13(2,3)4/h5-11H2,1-4H3/q+1 XZYNWDWRUDTDCH-UHFFFAOYSA-N 216.344 216.19581 O(CC[N+](C)(C)C)C(=O)CCCCCC HMDB:HMDB0013239|Chemspider:17029 chebi_ontology owl:Class CHEBI:35287 biolink:NamedThing acylcholine A choline ester formed from choline and a carboxylic acid. tmp52fbn6jp_chebi_relaxed.owl an acylcholine|acylcholines +1 C6H13NO2R 131.17290 131.09463 C[N+](C)(C)CCOC([*])=O KEGG:C01777 CHEBI:2463|CHEBI:13245|CHEBI:22227 chebi_ontology owl:Class CHEBI:79094 biolink:NamedThing icas#16 A 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (9R)-9-hydroxydecanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. tmp52fbn6jp_chebi_relaxed.owl (9R)-9-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}decanoic acid|9R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-decanoic acid 0 C25H35NO7 InChI=1S/C25H35NO7/c1-16(10-6-4-3-5-7-13-23(28)29)31-25-21(27)14-22(17(2)32-25)33-24(30)19-15-26-20-12-9-8-11-18(19)20/h8-9,11-12,15-17,21-22,25-27H,3-7,10,13-14H2,1-2H3,(H,28,29)/t16-,17+,21-,22-,25-/m1/s1 IKCBQQSZKXPNLW-BPCUIQQOSA-N 461.54790 461.24135 C[C@H](CCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12 PMID:22239548|Reaxys:22233475|CAS:1355683-01-0|SMID:icas%2316%0D chebi_ontology owl:Class CHEBI:62364 biolink:NamedThing alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-Glcp A branched amino tetrasaccharide consisting of beta-D-glucose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. tmp52fbn6jp_chebi_relaxed.owl 2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose|GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4Glcbeta|WURCS=2.0/4,4,3/[a2122h-1b_1-5][a2112h-1b_1-5][a1221m-1a_1-5][a2112h-1a_1-5_2*NCC/3=O]/1-2-3-4/a4-b1_b2-c1_b3-d1|alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-Glc|N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-beta-D-glucose|GalNAca1-3(Fuca1-2)Galb1-4Glcb|2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose 0 C26H45NO20 InChI=1S/C26H45NO20/c1-6-12(32)16(36)19(39)25(41-6)47-22-21(46-24-11(27-7(2)31)15(35)13(33)8(3-28)43-24)14(34)9(4-29)44-26(22)45-20-10(5-30)42-23(40)18(38)17(20)37/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25-,26-/m0/s1 DKMKTGYNNHUIAK-JLWVKAFHSA-N 691.63020 691.25349 C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O GlyTouCan:G19524AS|PMID:8212667|PMID:25568069|GlyGen:G19524AS|PMID:31537530|PMID:19443021 chebi_ontology owl:Class CHEBI:92995 biolink:NamedThing 5-(3-methoxyphenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine tmp52fbn6jp_chebi_relaxed.owl 0 C15H12N6OS2 InChI=1S/C15H12N6OS2/c1-21-15(18-19-20-21)24-14-12-11(7-23-13(12)16-8-17-14)9-4-3-5-10(6-9)22-2/h3-8H,1-2H3 HTGWZEXCLHOICY-UHFFFAOYSA-N 356.428 356.05140 CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC(=CC=C4)OC LINCS:LSM-3261 chebi_ontology owl:Class CHEBI:35683 biolink:NamedThing aryl sulfide Any organic sulfide in which the sulfur is attached to at least one aromatic group. tmp52fbn6jp_chebi_relaxed.owl aryl sulfide|aryl sulfides chebi_ontology owl:Class CHEBI:98384 biolink:NamedThing 2-[(3R,6aR,8S,10aR)-1-(2-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-benzylpiperidin-1-yl)ethanone tmp52fbn6jp_chebi_relaxed.owl 0 C29H37FN2O6S InChI=1S/C29H37FN2O6S/c30-25-8-4-5-9-28(25)39(35,36)32-18-23(33)19-37-20-27-26(32)11-10-24(38-27)17-29(34)31-14-12-22(13-15-31)16-21-6-2-1-3-7-21/h1-9,22-24,26-27,33H,10-20H2/t23-,24+,26-,27+/m1/s1 SAJFZBDCMOWFNB-PTJMHOJZSA-N 560.679 560.23564 C1C[C@@H]2[C@H](COC[C@@H](CN2S(=O)(=O)C3=CC=CC=C3F)O)O[C@@H]1CC(=O)N4CCC(CC4)CC5=CC=CC=C5 LINCS:LSM-9763 chebi_ontology owl:Class CHEBI:65781 biolink:NamedThing 3beta,12-dihydroxy-13-methyl-5,8,11,13-podocarpatetraene-7-one A diterpenoid that is podocarpa-5,8,11,13-tetraen-7-one substituted by hydroxy groups at positions 3 and 12 and a methyl group at position 13 (the 3beta stereoisomer). Isolated from Securinega suffruticosa, it exhibits antineoplastic activity. tmp52fbn6jp_chebi_relaxed.owl (3beta)-3,12-dihydroxy-13-methylpodocarpa-5,8,11,13-tetraen-7-one 0 C18H22O3 InChI=1S/C18H22O3/c1-10-7-11-12(8-13(10)19)18(4)6-5-16(21)17(2,3)15(18)9-14(11)20/h7-9,16,19,21H,5-6H2,1-4H3/t16-,18+/m0/s1 XKTPGZPMUGPQQP-FUHWJXTLSA-N 286.36550 286.15689 Cc1cc2C(=O)C=C3C(C)(C)[C@@H](O)CC[C@]3(C)c2cc1O PMID:16327202|Chemspider:9869621|Reaxys:10278373 chebi_ontology owl:Class CHEBI:57915 biolink:NamedThing L-gamma-glutamyl-D-alaninate(1-) The conjugate base of L-gamma-glutamyl-D-alanine arising from deprotonation of both carboxy groups and protonation of the glutamyl amino group; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl (2S)-2-azaniumyl-5-{[(1R)-1-carboxylatoethyl]amino}-5-oxopentanoate|(2S)-2-ammonio-5-{[(1R)-1-carboxylatoethyl]amino}-5-oxopentanoate|L-gamma-glutamyl-D-alaninate anion|gamma-L-glutamyl-D-alanine -1 C8H13N2O5 InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/p-1/t4-,5+/m1/s1 WQXXXVRAFAKQJM-UHNVWZDZSA-M 217.19920 217.08245 C[C@@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C([O-])=O chebi_ontology owl:Class CHEBI:60334 biolink:NamedThing peptide anion An anion formed by deprotonation of at least one peptide carboxy group. tmp52fbn6jp_chebi_relaxed.owl peptide anions chebi_ontology owl:Class CHEBI:94536 biolink:NamedThing N-methylparoxetine A member of the class of benzodioxoles that is paroxetine in which the piperidine hydrogen is substituted by a methyl group. It is a drug impurity of the antidepressant, paroxetine. tmp52fbn6jp_chebi_relaxed.owl (3S-trans)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methylpiperidine|(3S,4R)-N-methylparoxetine|trans-(-)-N-methylparoxetine|(3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methylpiperidine|paroxetine related compound F 0 C20H22FNO3 InChI=1S/C20H22FNO3/c1-22-9-8-18(14-2-4-16(21)5-3-14)15(11-22)12-23-17-6-7-19-20(10-17)25-13-24-19/h2-7,10,15,18H,8-9,11-13H2,1H3/t15-,18-/m0/s1 MOJZPKOBKCXNKG-YJBOKZPZSA-N 343.398 343.15837 C=1(OC[C@H]2[C@](C=3C=CC(=CC3)F)(CCN(C2)C)[H])C=C4C(OCO4)=CC1 CAS:110429-36-2|PMID:30097343|PMID:2892909|Reaxys:7468178|PMID:31336784|Patent:SK10992003|LINCS:LSM-5362|PMID:1360504 chebi_ontology owl:Class CHEBI:44137 biolink:NamedThing tiamulin A carbotricyclic compound that is pleuromutilin in which the hydroxyacetate group is replaced by a 2-{[2-(diethylamino)ethyl]sulfanyl}acetate group. An antibacterial drug, tiamulin is used in veterinary medicine (generally as its hydrogen fumarate salt) for the treatment of swine dysentery caused by Serpulina hyodysenteriae. tmp52fbn6jp_chebi_relaxed.owl tiamulinum|tiamulina|(3aS,4R,5S,6S,8R,9R,9aR,10R)-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-6-vinyldecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[2-(diethylamino)ethyl]sulfanyl}acetate|tiamuline|tiamulin 0 C28H47NO4S InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1 UURAUHCOJAIIRQ-QGLSALSOSA-N 493.74200 493.32258 CCN(CC)CCSCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)[C@H](C)CC3 KEGG:C12065|PMID:25592328|PMID:15013817|PMID:3686511|Wikipedia:Tiamulin|Patent:US3919290|CAS:55297-95-5|PMID:3170319|PDBeChem:MUL|KEGG:D06127|Patent:DE2248237|Reaxys:7348837|PMID:16253666 CHEBI:29695 chebi_ontology owl:Class CHEBI:158471 biolink:NamedThing Ala-Pro-Ser tmp52fbn6jp_chebi_relaxed.owl (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid 0 C11H19N3O5 InChI=1S/C11H19N3O5/c1-6(12)10(17)14-4-2-3-8(14)9(16)13-7(5-15)11(18)19/h6-8,15H,2-5,12H2,1H3,(H,13,16)(H,18,19)/t6-,7-,8-/m0/s1 XWFWAXPOLRTDFZ-FXQIFTODSA-N 273.289 273.13247 O=C(N[C@@H](CO)C(O)=O)[C@H]1N(CCC1)C(=O)[C@@H](N)C Chemspider:8483683 chebi_ontology owl:Class CHEBI:94003 biolink:NamedThing 2-(1-amino-1-imino-2-methylpropan-2-yl)azo-2-methylpropanimidamide tmp52fbn6jp_chebi_relaxed.owl 0 C8H18N6 InChI=1S/C8H18N6/c1-7(2,5(9)10)13-14-8(3,4)6(11)12/h1-4H3,(H3,9,10)(H3,11,12) CCTFAOUOYLVUFG-UHFFFAOYSA-N 198.269 198.15929 CC(C)(C(=N)N)N=NC(C)(C)C(=N)N LINCS:LSM-4591 chebi_ontology owl:Class CHEBI:37533 biolink:NamedThing azo compound Derivatives of diazene with the general structure R-N=N-R'. tmp52fbn6jp_chebi_relaxed.owl azo compounds chebi_ontology owl:Class CHEBI:38007 biolink:NamedThing 2-(4-dimethylaminostyryl)-1-ethylpyridinium iodide tmp52fbn6jp_chebi_relaxed.owl 2-{2-[4-(dimethylamino)phenyl]ethenyl}-1-ethylpyridinium iodide|2-{2-[4-(dimethylamino)phenyl]vinyl}-1-ethylpyridinium iodide|pinaflavol|2-(p-dimethylaminostyryl)-1-ethylpyridinium iodide|(2-(p-(dimethylamino)styryl)ethyl)pyridinium iodide 0 C17H21IN2 InChI=1S/C17H21N2.HI/c1-4-19-14-6-5-7-17(19)13-10-15-8-11-16(12-9-15)18(2)3;/h5-14H,4H2,1-3H3;1H/q+1;/p-1 AMAXNNVXIBDEMV-UHFFFAOYSA-M 380.26659 380.07494 [I-].[H]C(=C([H])c1cccc[n+]1CC)c1ccc(cc1)N(C)C Beilstein:4169767|CAS:3785-01-1 chebi_ontology owl:Class CHEBI:141746 biolink:NamedThing beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminosyl-(2->8)-N-acetyl-alpha-neuraminosyl-(2->8)-N-acetyl-alpha-neuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d20:0)(3-) tmp52fbn6jp_chebi_relaxed.owl ganglioside GT1c (d20:0)|beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminosyl-(2->8)-N-acetyl-alpha-neuraminosyl-(2->8)-N-acetyl-alpha-neuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyleicosasphinganine(3-)|GT1c(d20:0)(3-)|beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-NeuAc-(2->8)-alpha-NeuAc-(2->8)-alpha-NeuAc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d20:0)(3-) -3 C80H133N5O47R 1916.921 1915.81709 [C@@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@H](O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])O)[H])C(=O)[O-])CO)O)[H])(C([O-])=O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@@H](OC[C@@H]([C@@H](CCCCCCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]5O)O)CO)CO)O[C@H]6[C@@H]([C@H]([C@@H](O)[C@H](O6)CO)O[C@H]7[C@@H]([C@@H](O)[C@H]([C@H](O7)CO)O)O)NC(C)=O chebi_ontology owl:Class CHEBI:75212 biolink:NamedThing dazomet A dithiocarbamic ester that is 1,3,5-thiadiazinane with a thione moiety at position 2 and in which the hydrogens attached to the nitrogens are replaced by methyl groups. A fungicide, herbicide and nematicide, it is used prior to sowing or planting for the control of soil fungi, nematodes, bacteria and germinating weeds, and as fumigant for poultry litter and eggs to control Salmonella. It is a non-ozone-depleting alternative to methyl bromide. tmp52fbn6jp_chebi_relaxed.owl 3,5-dimethyltetrahydro-1,3,5-2H-thiadiazine-2-thione|2-thio-3,5-dimethyltetrahydro-1,3,5-thiadiazine|Dazoberg|Basamid|3,5-dimethyl-2-thionotetrahydro-1,3,5-thiadiazine|3,5-dimethyltetrahydro-1,3,5-thiadiazine-2-thione|tetrahydro-3,5-dimethyl-2H-1,3,5-thiadiazine-2-thione|Crag 974|3,5-dimethyl-1,3,5-thiadiazinane-2-thione|Tiazon|Mylone|NSC 4737|dimethylformocarbothialdine|3,5-dimethyl-1,3,5-(2H)-tetrahydrothiadiazine-2-thione|3,5-dimethyltetrahydro-2H-1,3,5-thiadiazine-2-thione|DMTT|tetrahydro-2H-3,5-dimethyl-1,3,5-thiadiazine-2-thione|UCC 974 0 C5H10N2S2 InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3 QAYICIQNSGETAS-UHFFFAOYSA-N 162.27600 162.02854 CN1CSC(=S)N(C)C1 PMID:22522815|PMID:4736772|PMID:786239|PMID:22228481|PMID:18399425|AGR:IND43742540|Reaxys:116039|CAS:533-74-4|KEGG:C18457|PPDB:203|AGR:IND89053727|AGR:IND90028778|AGR:IND44217344 chebi_ontology owl:Class CHEBI:38129 biolink:NamedThing dithiocarbamic ester Any ester derived from a member of the class of dithiocarbamic acids by formal replacement of the -SH group by -SR, where R is an organyl group. tmp52fbn6jp_chebi_relaxed.owl carbamodithioates|dithiocarbamic ester|dithiocarbamoates|carbamodithioic esters chebi_ontology owl:Class CHEBI:115302 biolink:NamedThing N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-8-[(1-methyl-4-imidazolyl)sulfonyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide tmp52fbn6jp_chebi_relaxed.owl 0 C25H37N5O6S InChI=1S/C25H37N5O6S/c1-7-8-23(31)27-19-9-10-20-21(11-19)36-15-18(3)30(37(33,34)24-14-28(4)16-26-24)12-17(2)22(35-6)13-29(5)25(20)32/h9-11,14,16-18,22H,7-8,12-13,15H2,1-6H3,(H,27,31)/t17-,18+,22+/m1/s1 YAZPLJHKVLFFGT-FGSXEWAUSA-N 535.658 535.24646 CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)S(=O)(=O)C3=CN(C=N3)C)C)OC)C LINCS:LSM-26759 chebi_ontology owl:Class CHEBI:116733 biolink:NamedThing 1-(5-ethyl-2,4-dihydroxyphenyl)-2-(2-fluorophenoxy)ethanone tmp52fbn6jp_chebi_relaxed.owl 0 C16H15FO4 InChI=1S/C16H15FO4/c1-2-10-7-11(14(19)8-13(10)18)15(20)9-21-16-6-4-3-5-12(16)17/h3-8,18-19H,2,9H2,1H3 UIPCORYGHWFKKA-UHFFFAOYSA-N 290.287 290.09544 CCC1=C(C=C(C(=C1)C(=O)COC2=CC=CC=C2F)O)O LINCS:LSM-28186 chebi_ontology owl:Class CHEBI:75542 biolink:NamedThing 1-hexadecanoyl-sn-glycerol A 1-acyl-sn-glycerol that has hexadecanoyl (palmitoyl) as the 1-acyl group. tmp52fbn6jp_chebi_relaxed.owl (2S)-2,3-dihydroxypropyl hexadecanoate|(2S)-1-O-palmitoylglycerol|sn-1-palmitoylmonoglycerol|(S)-1-monopalmitin|MG (16:0/0:0/0:0)|1-hexadecanoyl-sn-glycerol|sn-1-palmitoylmonoglyceride|(S)-2,3-dihydroxypropyl n-hexadecanoate|(2S)-1-O-hexadecanoylglycerol 0 C19H38O4 InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m0/s1 QHZLMUACJMDIAE-SFHVURJKSA-N 330.50260 330.27701 CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO LIPID_MAPS_instance:LMGL01010009|HMDB:HMDB0011564|MetaCyc:CPD-8508|Reaxys:1913364|PMID:7787024 CHEBI:87252 chebi_ontology owl:Class CHEBI:87251 biolink:NamedThing monoacylglycerol 16:0 A monoglyceride in which the acyl group contains a total of 16 carbon atoms and 0 double bond. tmp52fbn6jp_chebi_relaxed.owl monoacylglycerol (16:0)|MG(16:0) 0 C19H38O4 330.5026 330.27701 [*]OCC(CO[*])O[*] PMID:25502724 chebi_ontology owl:Class CHEBI:67382 biolink:NamedThing pterolinus B tmp52fbn6jp_chebi_relaxed.owl 2-(4-hydroxyphenyl)-6-methoxy-3-methyl-1-benzofuran-5-ol 0 C16H14O4 InChI=1S/C16H14O4/c1-9-12-7-13(18)15(19-2)8-14(12)20-16(9)10-3-5-11(17)6-4-10/h3-8,17-18H,1-2H3 CQFHUONRLJIEPG-UHFFFAOYSA-N 270.28000 270.08921 COc1cc2oc(c(C)c2cc1O)-c1ccc(O)cc1 CAS:1297315-12-8|Reaxys:21548608|PMID:21488654 chebi_ontology owl:Class CHEBI:87097 biolink:NamedThing lipid A 4'-(2-aminoethyl diphosphate)(3-) A lipid A oxoanion arising from deprotonation of the phosphate OH groups and protonation of the amino group of lipid A 4'-(2-aminoethyl diphosphate); major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl lipid A 4'-(2-aminoethyl diphosphate) (E. coli) -3 C96H181N3O28P3 InChI=1S/C96H184N3O28P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(106)120-80(66-60-54-48-42-35-29-23-17-11-5)74-88(108)124-94-90(99-84(104)73-79(65-59-53-47-41-34-28-22-16-10-4)119-85(105)67-61-55-49-43-36-30-24-18-12-6)95(121-81(75-100)92(94)125-130(115,116)127-129(113,114)118-70-69-97)117-76-82-91(109)93(123-87(107)72-78(102)64-58-52-46-40-33-27-21-15-9-3)89(96(122-82)126-128(110,111)112)98-83(103)71-77(101)63-57-51-45-39-32-26-20-14-8-2/h77-82,89-96,100-102,109H,7-76,97H2,1-6H3,(H,98,103)(H,99,104)(H,113,114)(H,115,116)(H2,110,111,112)/p-3/t77-,78-,79-,80-,81-,82-,89-,90-,91-,92-,93-,94-,95-,96-/m1/s1 GDGXJLFOMOVLDI-MCJXJNKNSA-K 1918.39060 1917.20609 CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP([O-])(=O)OP([O-])(=O)OCC[NH3+] MetaCyc:Lipid-A-4prime-2-aminoethyl-PP chebi_ontology owl:Class CHEBI:134350 biolink:NamedThing lipid A 4'-(2-aminoethyl diphosphate) oxoanion A lipid A oxoanion arising from deprotonation of the phosphate OH groups and protonation of the amino group of any lipid A 4'-(2-aminoethyl diphosphate); major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl lipid A 4'-(2-aminoethyl diphosphate) oxoanions|lipid A 4'-(2-aminoethyl diphosphate) -3 C14H25N3O18P3R4 616.280 616.03460 [C@H]1(OP(=O)([O-])OP(OCC[NH3+])([O-])=O)[C@H](O*)[C@@H](N*)[C@@H](O[C@@H]1CO)OC[C@@]2([C@H]([C@@H]([C@H]([C@H](O2)OP(=O)([O-])[O-])N*)O*)O)[H] chebi_ontology owl:Class CHEBI:26831 biolink:NamedThing N,N''-sulfonyldiurea tmp52fbn6jp_chebi_relaxed.owl N,N''-Sulfonylbisurea|sulfonylurea|Sulfonylurea|N,N''-sulfonyldiurea 0 C2H6N4O4S InChI=1S/C2H6N4O4S/c3-1(7)5-11(9,10)6-2(4)8/h(H3,3,5,7)(H3,4,6,8) NRCPVGIMMWPWGT-UHFFFAOYSA-N 182.15960 182.01098 NC(=O)NS(=O)(=O)NC(N)=O CAS:35507-37-0 chebi_ontology owl:Class CHEBI:38038 biolink:NamedThing sulfuric amide tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:160291 biolink:NamedThing Asp-Ala-Gly tmp52fbn6jp_chebi_relaxed.owl (3S)-3-amino-4-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid 0 C9H15N3O6 InChI=1S/C9H15N3O6/c1-4(8(17)11-3-7(15)16)12-9(18)5(10)2-6(13)14/h4-5H,2-3,10H2,1H3,(H,11,17)(H,12,18)(H,13,14)(H,15,16)/t4-,5-/m0/s1 HPNDBHLITCHRSO-WHFBIAKZSA-N 261.234 261.09609 O=C(N[C@@H](C)C(=O)NCC(O)=O)[C@@H](N)CC(O)=O chebi_ontology owl:Class CHEBI:175013 biolink:NamedThing 4',5-Dihydroxy-7,8-dimethoxyflavone tmp52fbn6jp_chebi_relaxed.owl 5-hydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxychromen-4-one 0 C17H14O6 InChI=1S/C17H14O6/c1-21-14-8-12(20)15-11(19)7-13(23-17(15)16(14)22-2)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3 FTFPXINQVCVDEY-UHFFFAOYSA-N 314.293 314.07904 O1C2=C(C(O)=CC(OC)=C2OC)C(=O)C=C1C3=CC=C(O)C=C3 LIPID_MAPS_instance:LMPK12111365|Chemspider:24844228|HMDB:HMDB0030546 chebi_ontology owl:Class CHEBI:171027 biolink:NamedThing PE-NMe(18:3(6Z,9Z,12Z)/18:0) tmp52fbn6jp_chebi_relaxed.owl [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] octadecanoate 0 C42H78NO8P InChI=1S/C42H78NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12,14,18,20,24,26,40,43H,4-11,13,15-17,19,21-23,25,27-39H2,1-3H3,(H,46,47)/b14-12-,20-18-,26-24- ZEDHUUFZLDBTDW-CUCNVNPDSA-N 756.059 755.54651 P(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)(OCCNC)(O)=O HMDB:HMDB0113198|Chemspider:74850070 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. tmp52fbn6jp_chebi_relaxed.owl O-(1-beta-Acyl-2-acyl-sn-glycero-3-phospho)ethanolamine|1,2-diacyl-sn-glycero-3-phosphoethanolamine|Cephalin|Phosphatidylethanolamine|PE|phosphatidylethanolamines|(3-Phosphatidyl)-ethanolamine|(3-Phosphatidyl)ethanolamine|PtdEtn|1-Acyl-2-acyl-sn-glycero-3-phosphoethanolamine|phosphatidyl(amino)ethanols 0 C7H12NO8PR2 269.146 269.03005 O(P(=O)(OCCN)O)CC(OC(*)=O)COC(*)=O KEGG:C00350|DrugBank:DB04327|PMID:19393163|PMID:18570887|HMDB:HMDB0060501|PMID:16303767|PMID:16620109|PMID:23369752|PMID:16037249|PMID:23543734|PMID:11829744|LIPID_MAPS_instance:LMGP02010000|PMID:18462396|PMID:23354482|PMID:12139474|PMID:10540156|PMID:11159918|PMID:18034796|Wikipedia:Phosphatidylethanolamine|PMID:11042504|PMID:18957134|PMID:18259190|PMID:18398168|PMID:15653902|PMID:7980848|PMID:3196084 CHEBI:26030|CHEBI:26031|CHEBI:14803|CHEBI:7661|CHEBI:8129|CHEBI:12701 chebi_ontology owl:Class CHEBI:94694 biolink:NamedThing LSM-5735 tmp52fbn6jp_chebi_relaxed.owl 0 C44H69NO12 InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44-/m0/s1 QJJXYPPXXYFBGM-WEHHIERPSA-N 804.020 803.48198 C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](C=C(C1)C)CC=C)O)C)C(=C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)O)C)OC)OC LINCS:LSM-5735 chebi_ontology owl:Class CHEBI:129284 biolink:NamedThing [(1R)-7-methoxy-1',9-dimethyl-2-(4-methylphenyl)sulfonyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol tmp52fbn6jp_chebi_relaxed.owl 0 C26H33N3O4S InChI=1S/C26H33N3O4S/c1-18-5-8-20(9-6-18)34(31,32)29-17-26(11-13-27(2)14-12-26)24-21-10-7-19(33-4)15-22(21)28(3)25(24)23(29)16-30/h5-10,15,23,30H,11-14,16-17H2,1-4H3/t23-/m0/s1 SVRMGLGOVLSVPJ-QHCPKHFHSA-N 483.625 483.21918 CC1=CC=C(C=C1)S(=O)(=O)N2CC3(CCN(CC3)C)C4=C([C@@H]2CO)N(C5=C4C=CC(=C5)OC)C LINCS:LSM-40835 chebi_ontology owl:Class CHEBI:166018 biolink:NamedThing Tyr-Tyr-Asp tmp52fbn6jp_chebi_relaxed.owl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid 0 C22H25N3O8 InChI=1S/C22H25N3O8/c23-16(9-12-1-5-14(26)6-2-12)20(30)24-17(10-13-3-7-15(27)8-4-13)21(31)25-18(22(32)33)11-19(28)29/h1-8,16-18,26-27H,9-11,23H2,(H,24,30)(H,25,31)(H,28,29)(H,32,33)/t16-,17-,18-/m0/s1 OJCISMMNNUNNJA-BZSNNMDCSA-N 459.455 459.16416 O=C(N[C@@H](CC(O)=O)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CC2=CC=C(O)C=C2 Chemspider:8001180 chebi_ontology owl:Class CHEBI:78653 biolink:NamedThing (R)-edelfosine A 1-octadecyl-2-methylglycero-3-phosphocholine that is the (R)-enantiomer of edelfosine. tmp52fbn6jp_chebi_relaxed.owl 1-O-Octadecyl-2-O-methyl-sn-glycero-3-phosphocholine|1-octadecyl-2-methyl-sn-glycero-3-phosphocholine|ET 18-OCH3|PC(O-18:0/O-1:0)|(2R)-2-methoxy-3-(octadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate 0 C27H58NO6P InChI=1S/C27H58NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4/h27H,6-26H2,1-5H3/t27-/m1/s1 MHFRGQHAERHWKZ-HHHXNRCGSA-N 523.72630 523.40018 CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC Reaxys:6376409|LIPID_MAPS_instance:LMGP01040048 chebi_ontology owl:Class CHEBI:78652 biolink:NamedThing 1-octadecyl-2-methylglycero-3-phosphocholine A glycerophosphocholine that is glycero-3-phosphocholine substituted at positions 1 and 2 by octadecyl and methyl groups respectively. tmp52fbn6jp_chebi_relaxed.owl 2-methoxy-3-(octadecyloxy)propyl 2-(trimethylammonio)ethyl phosphate|2-methoxy-3-(octadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate 0 C27H58NO6P InChI=1S/C27H58NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4/h27H,6-26H2,1-5H3 MHFRGQHAERHWKZ-UHFFFAOYSA-N 523.72630 523.40018 CCCCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC chebi_ontology owl:Class CHEBI:90677 biolink:NamedThing GSK690693 A member of the class of imidazopyridines that is 4-(1-ethylimidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol carrying additional 2-(4-amino-1,2,5-oxadiazol-3-yl and [(3S)-piperidin-3-yl]methoxy substituents at positions 4 and 7 respectively. tmp52fbn6jp_chebi_relaxed.owl GSK-690693|GSK 690693|4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-{[(3S)-piperidin-3-yl]methoxy}-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol 0 C21H27N7O3 InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1 KGPGFQWBCSZGEL-ZDUSSCGKSA-N 425.485 425.21754 C=1(C(N)=NON1)C2=NC3=C(C#CC(O)(C)C)N=CC(=C3N2CC)OC[C@@H]4CNCCC4 CAS:937174-76-0|PMID:26181325|PMID:23892718|PMID:18800763|PDBeChem:G93|Reaxys:18301457|PMID:25757752|PMID:25788264|PMID:24394624|PMID:24715717 chebi_ontology owl:Class CHEBI:69523 biolink:NamedThing rubiarbonol A A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. tmp52fbn6jp_chebi_relaxed.owl (1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-1,6,9-triol 0 C30H50O4 InChI=1S/C30H50O4/c1-17(2)19-14-21(33)25-29(7)11-8-18-24(28(29,6)12-13-30(19,25)16-31)20(32)15-22-26(3,4)23(34)9-10-27(18,22)5/h8,17,19-25,31-34H,9-16H2,1-7H3/t19-,20-,21+,22-,23-,24-,25+,27+,28-,29+,30+/m0/s1 JTXWJQOIXGIONJ-MXBKMJCMSA-N 474.71560 474.37091 CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C PMID:21973054|CBA:535599|Reaxys:4210199|PMID:12350148 chebi_ontology owl:Class CHEBI:25872 biolink:NamedThing pentacyclic triterpenoid tmp52fbn6jp_chebi_relaxed.owl pentacyclic triterpenoids chebi_ontology owl:Class CHEBI:37350 biolink:NamedThing polonium-190 atom tmp52fbn6jp_chebi_relaxed.owl (190)84Po|(190)Po|polonium-190 0 [190Po] InChI=1S/Po/i1-19 HZEBHPIOVYHPMT-BTCYYSDASA-N 189.994 189.99429 [190Po] chebi_ontology owl:Class CHEBI:33313 biolink:NamedThing polonium atom A radioactive metallic element discovered in 1898 by Marie Sklodowska Curie and named after her home country, Poland (Latin Polonia). tmp52fbn6jp_chebi_relaxed.owl 84Po|Po|polonium|polonio 0 Po InChI=1S/Po HZEBHPIOVYHPMT-UHFFFAOYSA-N 209.00000 209.00000 [Po] Gmelin:40435|CAS:7440-08-6|WebElements:Po chebi_ontology owl:Class CHEBI:39347 biolink:NamedThing chlorfenapyr A member of the class of pyrroles that is 4-bromo-1H-pyrrole-3-carbonitrile which is substituted at positions 1, 2 and 5 by ethoxymethyl, p-chlorophenyl and trifluoromethyl groups, respectively. A proinsecticide used for termite control and crop protection against several insects and mite pests. tmp52fbn6jp_chebi_relaxed.owl Pirate|CL 303630|AC 303630|4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile|Chlorfenapyr 0 C15H11BrClF3N2O InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3 CWFOCCVIPCEQCK-UHFFFAOYSA-N 407.61300 405.96954 CCOCn1c(c(C#N)c(Br)c1C(F)(F)F)-c1ccc(Cl)cc1 PMID:27616623|PMID:29318380|PMID:28672113|PMID:27588945|Pesticides:chlorfenapyr|PPDB:136|Beilstein:6940152|CAS:122453-73-0|PMID:25114438|KEGG:C18455 chebi_ontology owl:Class CHEBI:134962 biolink:NamedThing ambazone tmp52fbn6jp_chebi_relaxed.owl ivertol|1,4-benzoquinone amidinohydrazone thiosemicarbazone|faringosept|inversal 0 C8H11N7S InChI=1S/C8H11N7S/c9-7(10)14-12-5-1-3-6(4-2-5)13-15-8(11)16/h1-4H,(H4,9,10,14)(H3,11,15,16)/b12-5-,13-6+ MLMFUKWWZIZRHX-UWRPRBHNSA-N 237.286 237.07966 NC(=N)N/N=C\1/C=C/C(/C=C1)=N\NC(N)=S CAS:539-21-9|Drug_Central:145 chebi_ontology owl:Class CHEBI:38532 biolink:NamedThing hydrazone Compounds having the structure R2C=NNR2, formally derived from aldehydes or ketones by replacing =O by =NNH2 (or substituted analogues). tmp52fbn6jp_chebi_relaxed.owl hydrazones chebi_ontology owl:Class CHEBI:28182 biolink:NamedThing imidazole-4-methanol A member of the class of imidazoles that is 1H-imidazole substituted by a hydroxymethyl group at position 4. tmp52fbn6jp_chebi_relaxed.owl Imidazole-4-methanol|4-(Hydroxymethyl)imidazole|1H-imidazol-4-ylmethanol|1H-Imidazole-4-methanol 0 C4H6N2O InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6) QDYTUZCWBJRHKK-UHFFFAOYSA-N 98.10332 98.04801 OCc1c[nH]cn1 Reaxys:1852|KEGG:C05562|CAS:822-55-9|PMID:24046699 CHEBI:24778|CHEBI:5876 chebi_ontology owl:Class CHEBI:35617 biolink:NamedThing flavouring agent A food additive that is used to added improve the taste or odour of a food. tmp52fbn6jp_chebi_relaxed.owl flavouring agents|flavour enhancers|flavoring agents|flavour enhancer|flavoring agent chebi_ontology owl:Class CHEBI:64047 biolink:NamedThing food additive Any substance which is added to food to preserve or enhance its flavour and/or appearance. tmp52fbn6jp_chebi_relaxed.owl food additives Wikipedia:Food_additive chebi_ontology owl:Class CHEBI:140672 biolink:NamedThing dihydrochelerythrine tmp52fbn6jp_chebi_relaxed.owl 0 C21H19NO4 InChI=1S/C21H19NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-9H,10-11H2,1-3H3 ALZAZMCIBRHMFF-UHFFFAOYSA-N 349.381 349.13141 O1C=2C=C3C=4N(CC5=C(C4C=CC3=CC2OC1)C=CC(OC)=C5OC)C Chemspider:425346 chebi_ontology owl:Class CHEBI:38517 biolink:NamedThing benzophenanthridine alkaloid A specific group of isoquinoline alkaloids that occur only in higher plants and are constituents mainly of the Papaveraceae family. tmp52fbn6jp_chebi_relaxed.owl benzophenanthridine alkaloids chebi_ontology owl:Class CHEBI:44479 biolink:NamedThing 2-(1,3-benzothiazol-2-yl)-3-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-6-yl)-5-[(E)-2-phenylethenyl]-2H-tetrazol-3-ium tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:95037 biolink:NamedThing N-phenyl-4-(3-quinolinylmethyl)-1-piperidinecarboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C22H23N3O InChI=1S/C22H23N3O/c26-22(24-20-7-2-1-3-8-20)25-12-10-17(11-13-25)14-18-15-19-6-4-5-9-21(19)23-16-18/h1-9,15-17H,10-14H2,(H,24,26) BIODYGOZWZNCAG-UHFFFAOYSA-N 345.438 345.18411 C1CN(CCC1CC2=CC3=CC=CC=C3N=C2)C(=O)NC4=CC=CC=C4 LINCS:LSM-6277 chebi_ontology owl:Class CHEBI:91658 biolink:NamedThing 5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylidene-4-imidazolidinone tmp52fbn6jp_chebi_relaxed.owl 0 C13H13N3OS InChI=1S/C13H13N3OS/c1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,1H3,(H,15,18) TXUWMXQFNYDOEZ-UHFFFAOYSA-N 259.328 259.07793 CN1C(=O)C(NC1=S)CC2=CNC3=CC=CC=C32 LINCS:LSM-1494 chebi_ontology owl:Class CHEBI:111917 biolink:NamedThing 1-[(5R,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]-3-phenylurea tmp52fbn6jp_chebi_relaxed.owl 0 C27H36N4O6 InChI=1S/C27H36N4O6/c1-18-14-31(25(32)17-35-4)19(2)16-37-23-13-21(29-27(34)28-20-9-7-6-8-10-20)11-12-22(23)26(33)30(3)15-24(18)36-5/h6-13,18-19,24H,14-17H2,1-5H3,(H2,28,29,34)/t18-,19+,24-/m0/s1 HLIQDYQETVADJC-GLDPYIMESA-N 512.599 512.26348 C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC LINCS:LSM-23330 chebi_ontology owl:Class CHEBI:101554 biolink:NamedThing 4,4,4-trifluoro-N-[(3S,9S,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]butanamide tmp52fbn6jp_chebi_relaxed.owl 0 C33H46F3N3O5 InChI=1S/C33H46F3N3O5/c1-23-19-39(24(2)22-40)32(42)28-18-27(37-31(41)15-16-33(34,35)36)13-14-29(28)44-25(3)10-8-9-17-43-30(23)21-38(4)20-26-11-6-5-7-12-26/h5-7,11-14,18,23-25,30,40H,8-10,15-17,19-22H2,1-4H3,(H,37,41)/t23-,24-,25-,30+/m0/s1 OMPYFAIFRLVIFJ-DNHJLFCISA-N 621.732 621.33896 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)CC3=CC=CC=C3 LINCS:LSM-12917 chebi_ontology owl:Class CHEBI:143344 biolink:NamedThing 7-Aminoclonazepam tmp52fbn6jp_chebi_relaxed.owl 0 C15H12ClN3O InChI=1S/C15H12ClN3O/c16-12-4-2-1-3-10(12)15-11-7-9(17)5-6-13(11)19-14(20)8-18-15/h1-7H,8,17H2,(H,19,20) HEFRPWRJTGLSSV-UHFFFAOYSA-N 285.729 285.067 ClC1=C(C2=NCC(=O)NC3=C2C=C(N)C=C3)C=CC=C1 chebi_ontology owl:Class CHEBI:22720 biolink:NamedThing benzodiazepine A group of heterocyclic compounds with a core structure containing a benzene ring fused to a diazepine ring. tmp52fbn6jp_chebi_relaxed.owl benzodiazepines chebi_ontology owl:Class CHEBI:153623 biolink:NamedThing N-[(3R,4R,5S,6R)-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,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-[[(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-hydroxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide tmp52fbn6jp_chebi_relaxed.owl GlcNAc(b1-3)Man(a1-3)[Man(a1-3)[Man(a1-6)]Man(a1-6)][GlcNAc(b1-4)]Man(b1-4)GlcNAc|2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->3)-alpha-D-manno-hexopyranosyl-(1->3)-[alpha-D-manno-hexopyranosyl-(1->3)-[alpha-D-manno-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-D-gluco-hexopyranose|WURCS=2.0/4,8,7/[a2122h-1x_1-5_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 C54H91N3O41 InChI=1S/C54H91N3O41/c1-12(64)55-23-34(75)42(20(9-63)86-47(23)83)94-54-41(82)46(98-53-40(81)44(30(71)19(8-62)91-53)96-49-25(57-14(3)66)33(74)27(68)16(5-59)88-49)43(95-48-24(56-13(2)65)32(73)26(67)15(4-58)87-48)22(93-54)11-85-51-39(80)45(97-52-38(79)36(77)29(70)18(7-61)90-52)31(72)21(92-51)10-84-50-37(78)35(76)28(69)17(6-60)89-50/h15-54,58-63,67-83H,4-11H2,1-3H3,(H,55,64)(H,56,65)(H,57,66)/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 SHHXHAZEKYNLED-MUUXKFBQSA-N 1438.302 1437.51280 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]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4NC(=O)C)CO)[C@@H]3O)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]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:G73976WL|GlyTouCan:G73976WL chebi_ontology owl:Class CHEBI:134462 biolink:NamedThing glucosylceramide 42:2 A glucosylceramide in which the acyl group and the sphingoid base contain a total of 42 carbon atoms and 2 double bonds. tmp52fbn6jp_chebi_relaxed.owl GlcCer 42:2 0 C48H91NO8 279.244 809.67447 [C@H]1([C@H](OC(OC[C@@H]([C@@H](*)O)NC(=O)*)[C@@H]([C@H]1O)O)CO)O chebi_ontology owl:Class CHEBI:36500 biolink:NamedThing glucosylceramide Any of the cerebrosides in which the monosaccharide head group is glucose. tmp52fbn6jp_chebi_relaxed.owl 0 C10H17NO8R2 279.24390 279.09542 OC[C@H]1OC(OC[C@H](NC([*])=O)[C@H](O)[*])[C@H](O)[C@@H](O)[C@@H]1O PMID:16758576 chebi_ontology owl:Class CHEBI:144031 biolink:NamedThing 4-hydroxy-L-leucine The L-enantiomer of 4-hydroxyleucine. tmp52fbn6jp_chebi_relaxed.owl (S)-2-amino-4-hydroxy-4-methylpentanoic acid|(2S)-2-amino-4-hydroxy-4-methylpentanoic acid|4-hydroxy-L-leucine|(2S)-4-hydroxyleucine|(2S)-gamma-hydroxyleucine 0 C6H13NO3 InChI=1S/C6H13NO3/c1-6(2,10)3-4(7)5(8)9/h4,10H,3,7H2,1-2H3,(H,8,9)/t4-/m0/s1 KEEQSWOXTDTQJV-BYPYZUCNSA-N 147.174 147.08954 C(=O)(O)[C@@H](N)CC(C)(C)O CAS:31654-66-7|PMID:22448874|MetaCyc:CPD-14636|PMID:363352 chebi_ontology owl:Class CHEBI:144037 biolink:NamedThing 4-hydroxyleucine A leucine derivative that is leucine substituted by a hydroxy group at position 4. tmp52fbn6jp_chebi_relaxed.owl 2-amino-4-hydroxy-4-methylpentanoic acid|4-hydroxyleucine|2-amino-4-hydroxy-4-methylvaleric acid 0 C6H13NO3 InChI=1S/C6H13NO3/c1-6(2,10)3-4(7)5(8)9/h4,10H,3,7H2,1-2H3,(H,8,9) KEEQSWOXTDTQJV-UHFFFAOYSA-N 147.174 147.08954 C(=O)(O)C(N)CC(C)(C)O PMID:22448874 chebi_ontology owl:Class CHEBI:128579 biolink:NamedThing 1-(3,5-dimethyl-4-isoxazolyl)-3-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea tmp52fbn6jp_chebi_relaxed.owl 0 C36H51N5O7 InChI=1S/C36H51N5O7/c1-23-19-41(24(2)22-42)35(43)31-18-29(37-36(44)38-34-26(4)39-48-27(34)5)13-16-32(31)47-25(3)10-8-9-17-46-33(23)21-40(6)20-28-11-14-30(45-7)15-12-28/h11-16,18,23-25,33,42H,8-10,17,19-22H2,1-7H3,(H2,37,38,44)/t23-,24-,25-,33-/m1/s1 MGPHRGGOYUUWIR-NZICMRGFSA-N 665.821 665.37885 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)CC4=CC=C(C=C4)OC LINCS:LSM-40133 chebi_ontology owl:Class CHEBI:80647 biolink:NamedThing L-alpha-Acetyl-N-normethadol tmp52fbn6jp_chebi_relaxed.owl nor-LAAM 0 C22H29NO2 InChI=1S/C22H29NO2/c1-5-21(25-18(3)24)22(16-17(2)23-4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17,21,23H,5,16H2,1-4H3/t17-,21-/m0/s1 VWCUGCYZZGRKEE-UWJYYQICSA-N 339.47120 339.21983 CC[C@H](OC(C)=O)C(C[C@H](C)NC)(c1ccccc1)c1ccccc1 CAS:43033-71-2|KEGG:C16661 chebi_ontology owl:Class CHEBI:151556 biolink:NamedThing (2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3R,4R,5R)-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-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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 tmp52fbn6jp_chebi_relaxed.owl 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->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-D-galacto-hexopyranose|WURCS=2.0/4,8,7/[a2112h-1x_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]/1-2-3-4-2-4-2-3/a3-b1_a6-d1_b3-c2_d4-e1_e3-f1_f4-g1_g3-h2|NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-3)Gal(b1-4)GlcNAc(b1-6)[NeuAc(a2-3)Gal(b1-3)]GalNAc 0 C64H105N5O47 InChI=1S/C64H105N5O47/c1-16(77)65-31-21(82)6-63(61(98)99,113-50(31)36(86)23(84)8-70)115-53-39(89)26(11-73)105-59(45(53)95)110-48-29(14-76)108-57(34(43(48)93)68-19(4)80)112-52-38(88)25(10-72)104-58(44(52)94)109-47-28(13-75)107-56(33(42(47)92)67-18(3)79)102-15-30-41(91)49(35(55(97)103-30)69-20(5)81)111-60-46(96)54(40(90)27(12-74)106-60)116-64(62(100)101)7-22(83)32(66-17(2)78)51(114-64)37(87)24(85)9-71/h21-60,70-76,82-97H,6-15H2,1-5H3,(H,65,77)(H,66,78)(H,67,79)(H,68,80)(H,69,81)(H,98,99)(H,100,101)/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-,63-,64-/m0/s1 LQKYBPVUWLGACW-LIOFPRLCSA-N 1696.532 1695.59799 O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)OC[C@H]4OC(O)[C@H](NC(=O)C)[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]4O)O[C@@H]([C@@H]2O)CO)O[C@@H]1CO)[C@@H]7O[C@@H]([C@H](O)[C@H](O[C@]8(O[C@H]([C@H](NC(=O)C)[C@@H](O)C8)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]7O)CO GlyTouCan:G51586EE|GlyGen:G51586EE chebi_ontology owl:Class CHEBI:75085 biolink:NamedThing N(4)-acetylcytidine 5'-monophosphate residue A nucleotide residue derived from N(4)-methylcytidine 5'-monophosphate. tmp52fbn6jp_chebi_relaxed.owl N(4)-acetylcytidine 5'-phosphate residue 0 C13H20N3O8P 377.28700 377.09880 CO[C@@H]1[C@@H](COP(C)(O)=O)O[C@H]([C@@H]1O)n1ccc(NC(C)=O)nc1=O chebi_ontology owl:Class CHEBI:30577 biolink:NamedThing plumbanetriyl group tmp52fbn6jp_chebi_relaxed.owl >PbH-|plumbanetriyl 0 HPb 208.20794 208.98448 [H][Pb](*)(*)* chebi_ontology owl:Class CHEBI:24433 biolink:NamedThing group A defined linked collection of atoms or a single atom within a molecular entity. tmp52fbn6jp_chebi_relaxed.owl Gruppe|grupo|grupos|Rest|groupe|group chebi_ontology owl:Class CHEBI:114489 biolink:NamedThing N-(2-chloro-3-pyridinyl)-3-oxo-3-phenylpropanamide tmp52fbn6jp_chebi_relaxed.owl 0 C14H11ClN2O2 InChI=1S/C14H11ClN2O2/c15-14-11(7-4-8-16-14)17-13(19)9-12(18)10-5-2-1-3-6-10/h1-8H,9H2,(H,17,19) ICWPONHJHUMSHE-UHFFFAOYSA-N 274.703 274.05091 C1=CC=C(C=C1)C(=O)CC(=O)NC2=C(N=CC=C2)Cl LINCS:LSM-25950 chebi_ontology owl:Class CHEBI:78977 biolink:NamedThing (2E,11R)-11-hydroxydodec-2-enoic acid An (omega-1)-hydroxy fatty acid that is trans-2-dodecenoic acid in which the 11-pro-R hydrogen is replaced by a hydroxy group. tmp52fbn6jp_chebi_relaxed.owl (2E,11R)-11-hydroxydodec-2-enoic acid 0 C12H22O3 InChI=1S/C12H22O3/c1-11(13)9-7-5-3-2-4-6-8-10-12(14)15/h8,10-11,13H,2-7,9H2,1H3,(H,14,15)/b10-8+/t11-/m1/s1 KAAJBSCPZVDDGA-RJCSOLBVSA-N 214.30130 214.15689 CC(O)CCCCCCC\C=C\C(O)=O 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. tmp52fbn6jp_chebi_relaxed.owl 2,3-unsaturated monocarboxylic acid|alpha,beta-unsaturated monocarboxylic acids|2,3-unsaturated monocarboxylic acids chebi_ontology owl:Class CHEBI:104896 biolink:NamedThing 1-[(4-fluorophenyl)methyl]-3-(2-furanylmethyl)-4-imino-6,6-dimethyl-5,8-dihydropyrano[2,3]thieno[2,4-b]pyrimidin-2-one tmp52fbn6jp_chebi_relaxed.owl 0 C23H22FN3O3S InChI=1S/C23H22FN3O3S/c1-23(2)10-17-18(13-30-23)31-21-19(17)20(25)26(12-16-4-3-9-29-16)22(28)27(21)11-14-5-7-15(24)8-6-14/h3-9,25H,10-13H2,1-2H3 KPPWSVICCUUWOM-UHFFFAOYSA-N 439.504 439.13659 CC1(CC2=C(CO1)SC3=C2C(=N)N(C(=O)N3CC4=CC=C(C=C4)F)CC5=CC=CO5)C LINCS:LSM-16258 chebi_ontology owl:Class CHEBI:106426 biolink:NamedThing 2,2,2-trifluoro-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide tmp52fbn6jp_chebi_relaxed.owl 0 C22H31F6N3O5S InChI=1S/C22H31F6N3O5S/c1-14-10-31(8-7-21(23,24)25)15(2)12-36-18-9-16(29-37(33,34)13-22(26,27)28)5-6-17(18)20(32)30(3)11-19(14)35-4/h5-6,9,14-15,19,29H,7-8,10-13H2,1-4H3/t14-,15-,19-/m1/s1 BYLLLMVPWHFWDU-SPYBWZPUSA-N 563.556 563.18886 C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F LINCS:LSM-17785 chebi_ontology owl:Class CHEBI:31889 biolink:NamedThing nadifloxacin tmp52fbn6jp_chebi_relaxed.owl Nadifloxacin|9-fluoro-8-(4-hydroxypiperidin-1-yl)-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid|OPC-7251|Acuatim|NDFX 0 C19H21FN2O4 InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26) JYJTVFIEFKZWCJ-UHFFFAOYSA-N 360.37952 360.14854 CC1CCc2c(N3CCC(O)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O Drug_Central:1864|KEGG:D01147|CAS:124858-35-1|Beilstein:4212500|LINCS:LSM-5007 chebi_ontology owl:Class CHEBI:48590 biolink:NamedThing hydroxypiperidine tmp52fbn6jp_chebi_relaxed.owl hydroxypiperidines chebi_ontology owl:Class CHEBI:129377 biolink:NamedThing (6R,7S,8R)-4-[(2-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one tmp52fbn6jp_chebi_relaxed.owl 0 C28H23FN2O3 InChI=1S/C28H23FN2O3/c29-23-9-5-4-8-22(23)28(34)30-16-24-27(25(18-32)31(24)26(33)17-30)21-14-12-20(13-15-21)11-10-19-6-2-1-3-7-19/h1-9,12-15,24-25,27,32H,16-18H2/t24-,25-,27-/m0/s1 JVSILEAOSOYGNI-KLJDGLGGSA-N 454.493 454.16927 C1[C@H]2[C@@H]([C@@H](N2C(=O)CN1C(=O)C3=CC=CC=C3F)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5 LINCS:LSM-40928 chebi_ontology owl:Class CHEBI:15684 biolink:NamedThing (R)-2,3-dihydroxy-3-methylbutanoic acid tmp52fbn6jp_chebi_relaxed.owl (2R)-2,3-dihydroxy-3-methylbutanoic acid|(R)-2,3-Dihydroxy-isovaleric acid 0 C5H10O4 InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-/m0/s1 JTEYKUFKXGDTEU-VKHMYHEASA-N 134.13050 134.05791 CC(C)(O)[C@@H](O)C(O)=O KEGG:C04272|Beilstein:1722372 CHEBI:305|CHEBI:18645|CHEBI:10966 chebi_ontology owl:Class CHEBI:15689 biolink:NamedThing 2,3-dihydroxy-3-methylbutanoic acid A dihydroxy monocarboxylic acid that is isovaleric acid which is substituted by hydroxy groups at positions 2 and 3. tmp52fbn6jp_chebi_relaxed.owl alpha,beta-Dihydroxyisovaleric acid|2,3-dihydroxy-3-methylbutyric acid|2,3-Dihydroxy-isovaleric acid|2,3-dihydroxy-3-methylbutanoic acid 0 C5H10O4 InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8) JTEYKUFKXGDTEU-UHFFFAOYSA-N 134.13050 134.05791 CC(C)(O)C(O)C(O)=O KEGG:C04039|CAS:1756-18-9|KNApSAcK:C00019678|Beilstein:1756569 CHEBI:881 chebi_ontology owl:Class CHEBI:174907 biolink:NamedThing 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen tmp52fbn6jp_chebi_relaxed.owl 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-9-methoxyuro[3,2-g]chromen-7-one 0 C22H24O5 InChI=1S/C22H24O5/c1-14(2)6-5-7-15(3)10-12-25-19-16-8-9-18(23)27-21(16)22(24-4)20-17(19)11-13-26-20/h6,8-11,13H,5,7,12H2,1-4H3/b15-10+ OQHQALGVQDTJDN-XNTDXEJSSA-N 368.429 368.16237 O(C1=C2C(OC=C2)=C(OC)C=3OC(=O)C=CC13)C\C=C(\CCC=C(C)C)/C Chemspider:4944685|CAS:69239-53-8|HMDB:HMDB0039057 chebi_ontology owl:Class CHEBI:26369 biolink:NamedThing psoralens A furanocoumarin with a 7H-furo[3,2-g]chromen-7-one skeleton and its substituted derivatives thereof. tmp52fbn6jp_chebi_relaxed.owl psoralenes chebi_ontology owl:Class CHEBI:37504 biolink:NamedThing anthrarobin An anthracenetriol having the three hydroxy substituents at the 1-, 2- and 10-positions. tmp52fbn6jp_chebi_relaxed.owl anthrarobin|anthracene-1,2,10-triol|3,4,9-trihydroxyanthracene|3,4-dihydroxyanthranol|1,2,10-trihydroxyanthracene|1,2,10-anthratriol 0 C14H10O3 InChI=1S/C14H10O3/c15-12-6-5-10-11(14(12)17)7-8-3-1-2-4-9(8)13(10)16/h1-7,15-17H TZIQWQARHPGHIG-UHFFFAOYSA-N 226.22740 226.06299 Oc1ccc2c(O)c3ccccc3cc2c1O PMID:14331066|PMID:8565505|Beilstein:3531675|CAS:577-33-3|PMID:15424984|PMID:1650428 chebi_ontology owl:Class CHEBI:37505 biolink:NamedThing anthracenetriol A polyphenol that is anthracene carrying three hydroxy substituents. tmp52fbn6jp_chebi_relaxed.owl anthracenetriol|anthracenetriols 0 C14H10O3 226.228 226.06299 chebi_ontology owl:Class CHEBI:85115 biolink:NamedThing anthraquinone-2,6-disulfonic acid A member of the class of anthraquinones that is 9,10-anthraquinone substituted at positions 2 and 6 by sulfo groups. tmp52fbn6jp_chebi_relaxed.owl 2,6-Disulfoanthraquinone|9,10-anthraquinone-2,6-disulfonic acid|9,10-Dioxoanthracene-2,6-disulphonic acid|9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid|Anthraquinone-2,6-disulfonate|AQDS|AI3-16303 0 C14H8O8S2 InChI=1S/C14H8O8S2/c15-13-9-3-1-7(23(17,18)19)5-11(9)14(16)10-4-2-8(6-12(10)13)24(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22) MSSUFHMGCXOVBZ-UHFFFAOYSA-N 368.33900 367.96606 OS(=O)(=O)c1ccc2C(=O)c3cc(ccc3C(=O)c2c1)S(O)(=O)=O CAS:84-50-4|Reaxys:2227246|PDBeChem:11H chebi_ontology owl:Class CHEBI:22580 biolink:NamedThing anthraquinone tmp52fbn6jp_chebi_relaxed.owl anthracenequinones|anthraquinones chebi_ontology owl:Class CHEBI:66366 biolink:NamedThing 6-O-methyl-2-deprenylrheediaxanthone B An organic heterotetracyclic compound that is 1,2-dihydro-6H-furo[2,3-c]xanthene substituted by hydroxy groups at positions 5 and 10, a methoxy group at position 9 and methyl groups at positions 1, 1 and 2 and an oxo group at position 6. Isolated from the stem barks of Garcinia vieillardii, it exhibits antioxidant activity. tmp52fbn6jp_chebi_relaxed.owl 5,10-dihydroxy-9-methoxy-1,1,2-trimethyl-1,2-dihydro-6H-furo[2,3-c]xanthen-6-one 0 C19H18O6 InChI=1S/C19H18O6/c1-8-19(2,3)14-12(24-8)7-10(20)13-15(21)9-5-6-11(23-4)16(22)17(9)25-18(13)14/h5-8,20,22H,1-4H3 DNYSLSNXLMFTTC-UHFFFAOYSA-N 342.34260 342.11034 COc1ccc2c(oc3c4c(OC(C)C4(C)C)cc(O)c3c2=O)c1O PMID:15104511|Reaxys:11309214 chebi_ontology owl:Class CHEBI:111884 biolink:NamedThing 2,2,2-trifluoro-N-[(5S,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]ethanesulfonamide tmp52fbn6jp_chebi_relaxed.owl 0 C25H33F3N4O5S InChI=1S/C25H33F3N4O5S/c1-17-12-32(13-20-7-5-6-10-29-20)18(2)15-37-22-11-19(30-38(34,35)16-25(26,27)28)8-9-21(22)24(33)31(3)14-23(17)36-4/h5-11,17-18,23,30H,12-16H2,1-4H3/t17-,18-,23-/m1/s1 LYNCQHBDOFOCAR-PMAPCBKXSA-N 558.616 558.21238 C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3 LINCS:LSM-23297 chebi_ontology owl:Class CHEBI:48393 biolink:NamedThing pyridazinodiazepine tmp52fbn6jp_chebi_relaxed.owl pyridazinodiazepines chebi_ontology owl:Class CHEBI:68262 biolink:NamedThing platensimycin A3 methyl ester A polycyclic cage that is the methyl ester derivative of 7-hydroxy substituted platensimycin. It is isolated from Streptomyces platensis. tmp52fbn6jp_chebi_relaxed.owl methyl 2,4-dihydroxy-3-({3-[(1S,4aS,6S,7R,9S,9aR)-7-hydroxy-1,6-dimethyl-2-oxo-1,2,5,6,7,8,9,9a-octahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)benzoate 0 C25H29NO8 InChI=1S/C25H29NO8/c1-22(8-7-17(29)26-18-14(27)5-4-13(19(18)30)21(31)33-3)16(28)6-9-24-11-23(2)25(32,12-24)10-15(34-23)20(22)24/h4-6,9,15,20,27,30,32H,7-8,10-12H2,1-3H3,(H,26,29)/t15-,20-,22+,23-,24+,25-/m0/s1 SNYJGFQPMREKTL-RIBUPEPRSA-N 471.49970 471.18932 [H][C@@]12C[C@]3(O)C[C@]4(C[C@]3(C)O1)C=CC(=O)[C@@](C)(CCC(=O)Nc1c(O)ccc(C(=O)OC)c1O)[C@]24[H] PMID:21214253|Reaxys:21394573 chebi_ontology owl:Class CHEBI:109879 biolink:NamedThing 1-[[(4S,5S)-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]-1-methyl-3-phenylurea tmp52fbn6jp_chebi_relaxed.owl 0 C29H35N3O5S InChI=1S/C29H35N3O5S/c1-20-10-12-23(13-11-20)24-14-15-28-26(16-24)37-27(21(2)17-32(22(3)19-33)38(28,35)36)18-31(4)29(34)30-25-8-6-5-7-9-25/h5-16,21-22,27,33H,17-19H2,1-4H3,(H,30,34)/t21-,22-,27+/m0/s1 SOAPYNAROURGPA-BCQCSXDESA-N 537.672 537.22974 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)NC4=CC=CC=C4)[C@@H](C)CO LINCS:LSM-21307 chebi_ontology owl:Class CHEBI:77833 biolink:NamedThing 1-palmitoyl-2-valeroyl-sn-glycero-3-phosphocholine A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and valeroyl respectively. tmp52fbn6jp_chebi_relaxed.owl 1-hexadecanoyl-2-pentanoyl-sn-glycero-3-phosphocholine|PC(16:0/5:0)|(2R)-3-(palmitoyloxy)-2-(pentanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate|(2R)-3-(hexadecanoyloxy)-2-(pentanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate 0 C29H58NO8P InChI=1S/C29H58NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-22-28(31)35-25-27(38-29(32)21-9-7-2)26-37-39(33,34)36-24-23-30(3,4)5/h27H,6-26H2,1-5H3/t27-/m1/s1 GJOJUVBYCFSGJT-HHHXNRCGSA-N 579.74650 579.39000 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC Reaxys:4045295|LIPID_MAPS_instance:LMGP01010672|PMID:2040620 chebi_ontology owl:Class CHEBI:61593 biolink:NamedThing D-glycero-beta-D-manno-heptose 1-phosphate(2-) D-glycero-D-manno-heptose 1-phosphate(2-) with beta-configuration at the anomeric carbon atom. tmp52fbn6jp_chebi_relaxed.owl D-glycero-beta-D-manno-heptose 1-phosphate|1-O-phosphonato-D-glycero-beta-D-manno-heptopyranose -2 C7H13O10P InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7+/m1/s1 KMEJCSKJXSBBAN-QTNLNCNHSA-L 288.14590 288.02573 [H][C@@]1(O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO MetaCyc:D-BETA-D-HEPTOSE-1-P chebi_ontology owl:Class CHEBI:60002 biolink:NamedThing D-glycero-D-manno-heptose 1-phosphate(2-) Dianion of D-glycero-D-manno-heptose 1-phosphate arising from deprotonation of both phosphate OH groups. tmp52fbn6jp_chebi_relaxed.owl D-glycero-D-manno-heptose 1-phosphate -2 C7H13O10P InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7?/m1/s1 KMEJCSKJXSBBAN-NNPWBXLPSA-L 288.14590 288.02573 [H][C@@]1(OC(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO chebi_ontology owl:Class CHEBI:163014 biolink:NamedThing Glu-Ile-Tyr tmp52fbn6jp_chebi_relaxed.owl (4S)-4-amino-5-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid 0 C20H29N3O7 InChI=1S/C20H29N3O7/c1-3-11(2)17(23-18(27)14(21)8-9-16(25)26)19(28)22-15(20(29)30)10-12-4-6-13(24)7-5-12/h4-7,11,14-15,17,24H,3,8-10,21H2,1-2H3,(H,22,28)(H,23,27)(H,25,26)(H,29,30)/t11-,14-,15-,17-/m0/s1 KRRFFAHEAOCBCQ-SIUGBPQLSA-N 423.466 423.20055 O=C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@H](CC)C chebi_ontology owl:Class CHEBI:83478 biolink:NamedThing atenolol acid A monocarboxylic acid that is phenylacetic acid substituted by a 2-hydroxy-3-(propan-2-ylamino)propoxy group at position 4. It is a metabolite of the drug atenolol. tmp52fbn6jp_chebi_relaxed.owl (2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetic acid|Metoprolol acid|{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}acetic acid 0 C14H21NO4 InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) PUQIRTNPJRFRCZ-UHFFFAOYSA-N 267.32080 267.14706 CC(C)NCC(O)COc1ccc(CC(O)=O)cc1 PMID:24033151|PMID:25310538|PMID:24070867|CAS:56392-14-4|Reaxys:8774963 chebi_ontology owl:Class CHEBI:125997 biolink:NamedThing (1R)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C24H27FN4O3 InChI=1S/C24H27FN4O3/c1-32-17-6-7-18-19(12-17)28-22-20(13-30)26-14-24(21(18)22)8-10-29(11-9-24)23(31)27-16-4-2-15(25)3-5-16/h2-7,12,20,26,28,30H,8-11,13-14H2,1H3,(H,27,31)/t20-/m0/s1 BTGJIKOGACELSD-FQEVSTJZSA-N 438.495 438.20672 COC1=CC2=C(C=C1)C3=C(N2)[C@@H](NCC34CCN(CC4)C(=O)NC5=CC=C(C=C5)F)CO LINCS:LSM-37564 chebi_ontology owl:Class CHEBI:126184 biolink:NamedThing (6R,7S,8R)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one tmp52fbn6jp_chebi_relaxed.owl 0 C29H27N3O4 InChI=1S/C29H27N3O4/c1-36-24-6-2-4-21(14-24)8-7-20-9-11-23(12-10-20)29-25-17-31(18-28(35)32(25)26(29)19-33)27(34)15-22-5-3-13-30-16-22/h2-6,9-14,16,25-26,29,33H,15,17-19H2,1H3/t25-,26-,29-/m0/s1 CJSRFBOGAUFXII-ZEZDXWPOSA-N 481.543 481.20016 COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5 LINCS:LSM-37751 chebi_ontology owl:Class CHEBI:137778 biolink:NamedThing PE(15:1(9Z)/21:0) tmp52fbn6jp_chebi_relaxed.owl 1-(9Z-pentadecenoyl)-2-heneicosanoyl-glycero-3-phosphoethanolamine 0 C41H80NO8P InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h12,14,39H,3-11,13,15-38,42H2,1-2H3,(H,45,46)/b14-12-/t39-/m1/s1 ASSZIAIEMGZOPJ-PKUAZUFMSA-N 746.051 745.56216 [C@](COC(=O)CCCCCCC/C=C\CCCCC)(OC(=O)CCCCCCCCCCCCCCCCCCCC)([H])COP(OCCN)(O)=O LIPID_MAPS_instance:LMGP02010499 chebi_ontology owl:Class CHEBI:71727 biolink:NamedThing phosphatidylethanolamine 36:1 zwitterion A 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion in which the acyl groups at C-1 and C-2 contain 36 carbons in total with 1 double bond. tmp52fbn6jp_chebi_relaxed.owl phosphatidylethanolamine(36:1)|PE 36:1|PE(36:1) 0 C41H80NO8P 746.051 745.56216 [H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O chebi_ontology owl:Class CHEBI:178857 biolink:NamedThing TG(10:0/i-18:0/i-16:0) tmp52fbn6jp_chebi_relaxed.owl [(2S)-1-decanoyloxy-3-(14-methylpentadecanoyloxy)propan-2-yl] 16-methylheptadecanoate 0 C47H90O6 InChI=1S/C47H90O6/c1-6-7-8-9-20-27-32-37-45(48)51-40-44(41-52-46(49)38-33-28-23-18-15-14-17-22-26-31-36-43(4)5)53-47(50)39-34-29-24-19-13-11-10-12-16-21-25-30-35-42(2)3/h42-44H,6-41H2,1-5H3/t44-/m0/s1 AZQPOFRZNOGVOQ-SJARJILFSA-N 751.231 750.67374 O(C(=O)CCCCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC Chemspider:59672938|HMDB:HMDB0071498 chebi_ontology owl:Class CHEBI:103179 biolink:NamedThing 2-[(2R,4aR,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide tmp52fbn6jp_chebi_relaxed.owl 0 C29H38N4O6S InChI=1S/C29H38N4O6S/c1-3-40(36,37)31-21-9-12-26-24(15-21)29(35)32(2)25-11-10-23(39-27(25)19-38-26)16-28(34)30-22-13-14-33(18-22)17-20-7-5-4-6-8-20/h4-9,12,15,22-23,25,27,31H,3,10-11,13-14,16-19H2,1-2H3,(H,30,34)/t22-,23-,25-,27-/m1/s1 IJWLFSVDDGQQHF-JTOATPROSA-N 570.702 570.25121 CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@@H](CC[C@@H](O3)CC(=O)N[C@@H]4CCN(C4)CC5=CC=CC=C5)N(C2=O)C LINCS:LSM-14524 chebi_ontology owl:Class CHEBI:181767 biolink:NamedThing [6-[2-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate tmp52fbn6jp_chebi_relaxed.owl [6-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 0 C37H38O18 InChI=1S/C37H38O18/c1-50-22-10-15(2-8-18(22)40)3-9-26(43)51-14-25-30(45)32(47)34(49)37(54-25)55-36-33(48)29(44)24(13-38)53-35(36)28-20(42)12-23-27(31(28)46)19(41)11-21(52-23)16-4-6-17(39)7-5-16/h2-12,24-25,29-30,32-40,42,44-49H,13-14H2,1H3 VJSPPRJRRDZQLT-UHFFFAOYSA-N 770.693 770.20581 O(C1C(O)C(O)C(OC1C2=C(O)C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C2O)CO)C5OC(C(O)C(O)C5O)COC(=O)C=CC6=CC(OC)=C(O)C=C6 chebi_ontology owl:Class CHEBI:59637 biolink:NamedThing S-nitrosomycothiol The S-nitroso derivative of mycothiol. tmp52fbn6jp_chebi_relaxed.owl MSNO|1-O-{2-[(N-acetyl-S-nitroso-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranosyl}-1D-myo-inositol|(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-[(N-acetyl-S-nitroso-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside 0 C17H29N3O13S InChI=1S/C17H29N3O13S/c1-4(22)18-5(3-34-20-31)16(30)19-7-9(24)8(23)6(2-21)32-17(7)33-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3H2,1H3,(H,18,22)(H,19,30)/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1 SRWNXRWNXKQRNS-FQBKTPCVSA-N 515.48900 515.14211 CC(=O)N[C@@H](CSN=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O PMID:12809551 chebi_ontology owl:Class CHEBI:145545 biolink:NamedThing nitrosothio compound Any nitroso compound in which a carbon atom of an organyl group is attached to the sulfur atom of a nitrosothio group: R-S-N=O. tmp52fbn6jp_chebi_relaxed.owl S-nitrosothiols|nitrosothio compounds|SNO compound|S-nitrosothiol compound 0 NOSR 62.072 61.97006 *SN=O chebi_ontology owl:Class CHEBI:171673 biolink:NamedThing dutomycin An anthracycline antibiotic of formula C44H54O17 isolated from Streptomyces species. It directly binds to the human serine protease inhibitor B6 (SERPINB6), inducing autophagy and apoptosis. tmp52fbn6jp_chebi_relaxed.owl (2R,3S,6S)-6-{[(1R,4aS,12aR)-3-acetyl-2,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-4,5,7,10-tetraoxo-1,4,4a,5,7,10,12,12a-octahydrotetracen-1-yl]oxy}-2-methyltetrahydro-2H-pyran-3-yl 2,6-dideoxy-4-O-[(2Z,4R)-2,4-dimethylhept-2-enoyl]-3-C-methyl-alpha-L-xylo-hexopyranoside 0 C44H54O17 InChI=1S/C44H54O17/c1-10-11-18(2)14-19(3)41(52)61-39-23(7)58-29(17-42(39,8)53)59-26-12-13-28(57-22(26)6)60-40-36(49)31(21(5)45)37(50)44(55)38(51)32-24(16-43(40,44)54)20(4)30-33(35(32)48)25(46)15-27(56-9)34(30)47/h14-15,18,22-23,26,28-29,39-40,48-49,53-55H,10-13,16-17H2,1-9H3/b19-14-/t18-,22-,23+,26+,28+,29+,39-,40-,42-,43-,44-/m1/s1 XLXKPBAXLAAHEN-WNMWLNICSA-N 854.899 854.33610 CCCC(C)\C=C(\C)C(=O)OC1C(C)OC(CC1(C)O)OC1CCC(OC2C(O)=C(C(C)=O)C(=O)C3(O)C(=O)C4=C(O)C5=C(C(C)=C4CC23O)C(=O)C(OC)=CC5=O)OC1C PMID:33517652|PMID:1490891|PMID:27195476|CAS:146663-67-4|PMID:32474644 chebi_ontology owl:Class CHEBI:49322 biolink:NamedThing anthracycline antibiotic An organic compound that has a tetrahydronaphthacenedione ring structure attached by a glycosidic linkage to the amino sugar daunosamine and which exhibits antibiotic activity. tmp52fbn6jp_chebi_relaxed.owl anthracycline antibiotics|anthracyclines CHEBI:22573|CHEBI:22574 chebi_ontology owl:Class CHEBI:132066 biolink:NamedThing S-(1-hydroxy-2-methylbut-3-en-2-yl)glutathione A glutathione derivative in which the thiol hydrogen of glutathione is replaced by a 1-hydroxy-2-methylbut-3-en-2-yl group. tmp52fbn6jp_chebi_relaxed.owl 4-hydroxy-3-glutathionyl-3-methylbut-1-ene|L-gamma-glutamyl-S-(1-hydroxy-2-methylbut-3-en-2-yl)-L-cysteinylglycine 0 C15H25N3O7S InChI=1S/C15H25N3O7S/c1-3-15(2,8-19)26-7-10(13(23)17-6-12(21)22)18-11(20)5-4-9(16)14(24)25/h3,9-10,19H,1,4-8,16H2,2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/t9-,10-,15?/m0/s1 LOAQFXHGDMJPJC-WUAMPTBBSA-N 391.442 391.14132 N[C@@H](CCC(=O)N[C@@H](CSC(C=C)(CO)C)C(=O)NCC(=O)O)C(=O)O PMID:9687433|MetaCyc:CPD-19029 chebi_ontology owl:Class CHEBI:24337 biolink:NamedThing glutathione derivative Any organonitrogen compound derived from the Glu-Cys-Gly tripeptide glutathione. tmp52fbn6jp_chebi_relaxed.owl glutathione derivatives chebi_ontology owl:Class CHEBI:35033 biolink:NamedThing triphenyl phosphate An aryl phosphate resulting from the formal condensation of phosphoric acid with 3 mol eq. of phenol. tmp52fbn6jp_chebi_relaxed.owl Phosphoric acid, triphenyl ester|TPP|Triphenylphosphate|Triphenyl phosphate|Triphenoxyphosphine oxide|triphenyl phosphate 0 C18H15O4P InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H XZZNDPSIHUTMOC-UHFFFAOYSA-N 326.28306 326.07080 O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1 CAS:115-86-6|PMID:24395120|KEGG:C14235|Beilstein:1888236|Reaxys:1888236|PMID:24316320|Wikipedia:Triphenyl_phosphate chebi_ontology owl:Class CHEBI:36943 biolink:NamedThing aryl phosphate tmp52fbn6jp_chebi_relaxed.owl aryl phosphates chebi_ontology owl:Class CHEBI:22603 biolink:NamedThing arabinoxylans tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:37166 biolink:NamedThing xylan Polysaccharides composed of xylose residues. tmp52fbn6jp_chebi_relaxed.owl xylans|(1,4-beta-D-Xylan)n+1|Xylan|(1,4-beta-D-Xylan)n|xylan (C5H7O4R)n.(C5H8O4)n CAS:9014-63-5|KEGG:C00707|KEGG:G10512|KEGG:C02352 CHEBI:10077|CHEBI:27335 chebi_ontology owl:Class CHEBI:77183 biolink:NamedThing (2E)-hexadecenedioyl-CoA An acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2E)-hexadecenedioic acid. tmp52fbn6jp_chebi_relaxed.owl trans-2-hexadecenedioyl-CoA|(2E)-hexadecenedioyl-coenzyme A|trans-2-hexadecenedioyl-coenzyme A|3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-15-carboxypentadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} 0 C37H62N7O19P3S InChI=1S/C37H62N7O19P3S/c1-37(2,32(50)35(51)40-18-17-26(45)39-19-20-67-28(48)16-14-12-10-8-6-4-3-5-7-9-11-13-15-27(46)47)22-60-66(57,58)63-65(55,56)59-21-25-31(62-64(52,53)54)30(49)36(61-25)44-24-43-29-33(38)41-23-42-34(29)44/h14,16,23-25,30-32,36,49-50H,3-13,15,17-22H2,1-2H3,(H,39,45)(H,40,51)(H,46,47)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/b16-14+/t25-,30-,31-,32+,36-/m1/s1 SJBSPCRLRGPAHQ-OHCWBFRRSA-N 1033.91000 1033.30340 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\CCCCCCCCCCCCC(O)=O 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. tmp52fbn6jp_chebi_relaxed.owl 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 PMID:11264983|PMID:21541677|CAS:9029-97-4|PMID:21514367|KEGG:C00040|PMID:16495773|PMID:11524729 CHEBI:13802|CHEBI:2455|CHEBI:13727|CHEBI:22223 chebi_ontology owl:Class CHEBI:86206 biolink:NamedThing chromium trinitrate heptahydrate A hydrate that is the heptahydrate form of chromium trinitrate. tmp52fbn6jp_chebi_relaxed.owl chromium (3+) nitrate heptahydrate|chromium(III) nitrate heptahydrate|chromium (3+) trinitrate heptahydrate|chromic nitrate heptahydrate|Cr(NO3)3.7H2O|chromium(3+) nitrate--water (1/7) 0 CrH14N3O16 InChI=1S/Cr.3NO3.7H2O/c;3*2-1(3)4;;;;;;;/h;;;;7*1H2/q+3;3*-1;;;;;;; AZWGFMSORXKCRY-UHFFFAOYSA-N 364.11780 363.97791 O.O.O.O.O.O.O.[Cr+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O chebi_ontology owl:Class CHEBI:51084 biolink:NamedThing inorganic nitrate salt tmp52fbn6jp_chebi_relaxed.owl inorganic nitrate salts|inorganic nitrates chebi_ontology owl:Class CHEBI:122747 biolink:NamedThing N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide tmp52fbn6jp_chebi_relaxed.owl 0 C24H34F3N5O5S InChI=1S/C24H34F3N5O5S/c1-16-11-32(9-8-24(25,26)27)17(2)14-37-20-7-6-18(29-38(34,35)22-13-30(3)15-28-22)10-19(20)23(33)31(4)12-21(16)36-5/h6-7,10,13,15-17,21,29H,8-9,11-12,14H2,1-5H3/t16-,17-,21+/m1/s1 QGILEVYYFFUMMM-LZJOCLMNSA-N 561.619 561.22327 C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F LINCS:LSM-34190 chebi_ontology owl:Class CHEBI:179857 biolink:NamedThing Stepposide tmp52fbn6jp_chebi_relaxed.owl 2-(2,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 0 C21H22O11 InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)10-2-1-8(23)3-11(10)24/h1-5,14,16,18-25,27-29H,6-7H2 RQVONURISXRADZ-UHFFFAOYSA-N 450.396 450.11621 O1C(C(O)C(O)C(O)C1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=C(O)C=C(O)C=C4)CO Chemspider:24846496|LIPID_MAPS_instance:LMPK12140459 chebi_ontology owl:Class CHEBI:181535 biolink:NamedThing 4-Hydroxy-3,5,6-trimethyl-2H-pyran-2-one tmp52fbn6jp_chebi_relaxed.owl 4-hydroxy-3,5,6-trimethylpyran-2-one 0 C8H10O3 InChI=1S/C8H10O3/c1-4-6(3)11-8(10)5(2)7(4)9/h9H,1-3H3 ZCLDVNJXGNOJKY-UHFFFAOYSA-N 154.165 154.06299 O1C(=C(C(O)=C(C1=O)C)C)C Chemspider:10437351 chebi_ontology owl:Class CHEBI:37963 biolink:NamedThing pyranone Any of a class of cyclic chemical compounds that contain an unsaturated six-membered ring with one ring oxygen atom and an oxo substituent. tmp52fbn6jp_chebi_relaxed.owl pyrone|pyrones|pyranones|oxopyrans|pyranone chebi_ontology owl:Class CHEBI:123663 biolink:NamedThing N-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide tmp52fbn6jp_chebi_relaxed.owl 0 C29H39FN4O7S InChI=1S/C29H39FN4O7S/c1-20-17-34(21(2)19-35)29(37)25-16-23(31-28(36)10-11-33-12-14-40-15-13-33)6-9-26(25)41-27(20)18-32(3)42(38,39)24-7-4-22(30)5-8-24/h4-9,16,20-21,27,35H,10-15,17-19H2,1-3H3,(H,31,36)/t20-,21-,27-/m1/s1 NKFYFMCKJSWXRC-LGVUCKNBSA-N 606.708 606.25235 C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO LINCS:LSM-35105 chebi_ontology owl:Class CHEBI:15634 biolink:NamedThing 10-formyldihydrofolic acid The 10-formyl derivative of dihydrofolic acid. tmp52fbn6jp_chebi_relaxed.owl 10-Formyldihydrofolate|N-(10-formyl-7,8-dihydropteroyl)-L-glutamate|N-(4-{N-[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]formamido}benzoyl)-L-glutamic acid|10-formyl-7,8-dihydrofolate 0 C20H21N7O7 InChI=1S/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t13-/m0/s1 UXFQDXABPXWSTK-ZDUSSCGKSA-N 471.42372 471.15025 [H]C(=O)N(CC1=Nc2c(NC1)nc(N)[nH]c2=O)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O KEGG:C03204|Beilstein:70909|CAS:28459-40-7 CHEBI:11303|CHEBI:697|CHEBI:19107 chebi_ontology owl:Class CHEBI:23743 biolink:NamedThing dihydrofolic acids A group of heterocyclic compounds based on the 7,8-dihydropteroic acid skeleton conjugated with one or more L-glutamic acid units. tmp52fbn6jp_chebi_relaxed.owl dihydrofolic acid|dihydrofolates|dihydrofolate chebi_ontology owl:Class CHEBI:120247 biolink:NamedThing N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3-oxanyl]-3-(1-piperidinyl)propanamide tmp52fbn6jp_chebi_relaxed.owl 0 C28H37N3O4 InChI=1S/C28H37N3O4/c32-20-26-25(30-27(33)15-18-31-16-5-2-6-17-31)14-13-24(35-26)19-28(34)29-23-11-9-22(10-12-23)21-7-3-1-4-8-21/h1,3-4,7-12,24-26,32H,2,5-6,13-20H2,(H,29,34)(H,30,33)/t24-,25-,26-/m0/s1 OVKJLPKMZNQLNH-GSDHBNRESA-N 479.612 479.27841 C1CCN(CC1)CCC(=O)N[C@H]2CC[C@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4 LINCS:LSM-31690 chebi_ontology owl:Class CHEBI:124549 biolink:NamedThing N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide tmp52fbn6jp_chebi_relaxed.owl 0 C24H31N3O4 InChI=1S/C24H31N3O4/c1-16-14-27(17(2)15-28)24(30)20-12-19(9-10-21(20)31-22(16)13-25-3)26-23(29)11-18-7-5-4-6-8-18/h4-10,12,16-17,22,25,28H,11,13-15H2,1-3H3,(H,26,29)/t16-,17-,22+/m0/s1 UUZQFXCTZXHTQI-PNLZDCPESA-N 425.522 425.23146 C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CNC)[C@@H](C)CO LINCS:LSM-35991 chebi_ontology owl:Class CHEBI:122635 biolink:NamedThing 1-(3,5-dimethyl-4-isoxazolyl)-3-[(4S,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 tmp52fbn6jp_chebi_relaxed.owl 0 C24H35N5O5 InChI=1S/C24H35N5O5/c1-14-11-28(5)15(2)13-33-20-9-8-18(10-19(20)23(30)29(6)12-21(14)32-7)25-24(31)26-22-16(3)27-34-17(22)4/h8-10,14-15,21H,11-13H2,1-7H3,(H2,25,26,31)/t14-,15+,21+/m1/s1 TWDPSDBESUIWDD-WIEQDCTASA-N 473.566 473.26382 C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)C LINCS:LSM-34078 chebi_ontology owl:Class CHEBI:70652 biolink:NamedThing 7-hydroxy-5-methoxy-6,8-dimethylisoflavone A methoxyisoflavone that is isoflavone substituted by a methoxy group at position 5, a hydroxy group at position 7 and methyl groups at positions 6 and 8. It has been isolated from the buds of Cleistocalyx operculatus and has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains,H1N1 and H9N2. tmp52fbn6jp_chebi_relaxed.owl 7-hydroxy-5-methoxy-6,8-dimethyl-3-phenyl-4H-chromen-4-one 0 C18H16O4 InChI=1S/C18H16O4/c1-10-15(19)11(2)18-14(17(10)21-3)16(20)13(9-22-18)12-7-5-4-6-8-12/h4-9,19H,1-3H3 RJYIZTVVOPZJCP-UHFFFAOYSA-N 296.31720 296.10486 COc1c(C)c(O)c(C)c2occ(-c3ccccc3)c(=O)c12 PMID:20886838|Reaxys:21040401 chebi_ontology owl:Class CHEBI:38755 biolink:NamedThing hydroxyisoflavone Member of the class of isoflavones bearing at least one hydroxy group. tmp52fbn6jp_chebi_relaxed.owl hydroxyisoflavones chebi_ontology owl:Class CHEBI:82328 biolink:NamedThing Nifurthiazole tmp52fbn6jp_chebi_relaxed.owl 2-(2-Formylhydrazino)-4-(5-nitro-2-furyl)thiazole 0 C8H6N4O4S InChI=1S/C8H6N4O4S/c13-4-9-11-8-10-5(3-17-8)6-1-2-7(16-6)12(14)15/h1-4H,(H,9,13)(H,10,11) DUWYZHLZDVCZIO-UHFFFAOYSA-N 254.22300 254.01098 [O-][N+](=O)c1ccc(o1)-c1csc(NNC=O)n1 CAS:3570-75-0|KEGG:C19240|KEGG:D05167 chebi_ontology owl:Class CHEBI:67327 biolink:NamedThing didemnimide B tmp52fbn6jp_chebi_relaxed.owl 3-(6-Bromo-1H-indol-3-yl)-4-(1H-imidazol-5-yl)-1H-pyrrole-2,5-dione 0 C15H9BrN4O2 InChI=1S/C15H9BrN4O2/c16-7-1-2-8-9(4-18-10(8)3-7)12-13(11-5-17-6-19-11)15(22)20-14(12)21/h1-6,18H,(H,17,19)(H,20,21,22) JAEXYIAXFPZAAX-UHFFFAOYSA-N 357.16200 355.99089 Brc1ccc2c(c[nH]c2c1)C1=C(C(=O)NC1=O)c1c[nH]cn1 Chemspider:353259|PMID:21348447 chebi_ontology owl:Class CHEBI:26455 biolink:NamedThing pyrroles An azole that includes only one N atom and no other heteroatom as a part of the aromatic skeleton. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:109132 biolink:NamedThing 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]-N-[[4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-triazolecarboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C27H23FN8O4 InChI=1S/C27H23FN8O4/c1-17-3-2-4-19(13-17)15-38-21-9-5-18(6-10-21)14-30-32-27(37)24-23(16-39-22-11-7-20(28)8-12-22)36(35-31-24)26-25(29)33-40-34-26/h2-14H,15-16H2,1H3,(H2,29,33)(H,32,37) SOLWWSVYXLDYHK-UHFFFAOYSA-N 542.522 542.18263 CC1=CC(=CC=C1)COC2=CC=C(C=C2)C=NNC(=O)C3=C(N(N=N3)C4=NON=C4N)COC5=CC=C(C=C5)F LINCS:LSM-20530 chebi_ontology owl:Class CHEBI:90445 biolink:NamedThing alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)]-alpha-D-GalpNAc A branched amino heptasaccharide comprising a linear hexasaccharide chain of alpha-N-acetylneuraminyl, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (2->6), (1->4), (1->3), (1->4), (1->6), to the N-acetyl-alpha-D-galactosamine residue at the reducing end of which is also linked (1->3) a further beta-D-galactose residue. tmp52fbn6jp_chebi_relaxed.owl Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-6(Galbeta1-3)GalNAcalpha|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->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galactopyranose|Neu5Aca2-6Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-6(Galb1-3)GalNAca|N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(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->3)]-N-acetyl-alpha-D-galactosamine|alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-[beta-D-Gal-(1->3)]-alpha-D-GalNAc 0 C53H88N4O39 InChI=1S/C53H88N4O39/c1-13(63)54-25-17(67)5-53(52(82)83,96-44(25)29(69)18(68)6-58)85-12-24-31(71)37(77)39(79)50(91-24)92-42-22(10-62)90-48(27(35(42)75)56-15(3)65)95-45-32(72)20(8-60)88-51(40(45)80)93-41-21(9-61)89-47(26(34(41)74)55-14(2)64)84-11-23-33(73)43(28(46(81)86-23)57-16(4)66)94-49-38(78)36(76)30(70)19(7-59)87-49/h17-51,58-62,67-81H,5-12H2,1-4H3,(H,54,63)(H,55,64)(H,56,65)(H,57,66)(H,82,83)/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-,53+/m0/s1 VXGLDRPROCJYLP-NYQSVDNESA-N 1405.271 1404.50257 [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO[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)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]6O[C@@H]([C@@H]([C@H]([C@H]6O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)NC(=O)C)O)NC(C)=O)O)O)NC(C)=O)O PMID:25568069|PMID:31537530 chebi_ontology owl:Class CHEBI:22485 biolink:NamedThing glucosamine oligosaccharide tmp52fbn6jp_chebi_relaxed.owl glucosamine oligosaccharides chebi_ontology owl:Class CHEBI:124689 biolink:NamedThing 4-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[[1-oxo-3-(1-piperidinyl)propyl]amino]ethyl]-3-oxanyl]benzamide tmp52fbn6jp_chebi_relaxed.owl 0 C23H34FN3O4 InChI=1S/C23H34FN3O4/c24-18-6-4-17(5-7-18)23(30)26-20-9-8-19(31-21(20)16-28)10-12-25-22(29)11-15-27-13-2-1-3-14-27/h4-7,19-21,28H,1-3,8-16H2,(H,25,29)(H,26,30)/t19-,20-,21+/m1/s1 WNYASTHCVUIKOZ-NJYVYQBISA-N 435.533 435.25333 C1CCN(CC1)CCC(=O)NCC[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3=CC=C(C=C3)F LINCS:LSM-36131 chebi_ontology owl:Class CHEBI:47458 biolink:NamedThing saracatinib A member of the class of quinazolines that is quinazoline substituted by (5-chloro-2H-1,3-benzodioxol-4-yl)amino, (oxan-4-yl)oxy and 2-(4-methylpiperazin-1-yl)ethoxy groups at positions 4, 5 and 7, respectively. It is a dual inhibitor of the tyrosine kinases c-Src and Abl (IC50 = 2.7 and 30 nM, respectively). Saracatinib was originally developed by AstraZeneca for the treatment of cancer but in 2019 it was granted orphan drug designation by the US Food and Drug Administration for the treatment of idiopathic pulmonary fibrosis (IPF), a type of lung disease that results in scarring (fibrosis) of the lungs. tmp52fbn6jp_chebi_relaxed.owl saracatinib|AZD0530|AZ-10353926|AZD-0530|N-(5-chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methyl-1-piperazinyl)ethoxy]-5-[(tetrahydro-2H-pyran-4-yl)oxy]-4-quinazolinamine|N-(5-chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(tetrahydro-2H-pyran-4-yloxy)quinazolin-4-amine|AZD 0530|N-(5-chloro-2H-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[(oxan-4-yl)oxy]quinazolin-4-amine|saracatinibum 0 C27H32ClN5O5 InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31) OUKYUETWWIPKQR-UHFFFAOYSA-N 542.030 541.20920 CN1CCN(CCOC2=CC(OC3CCOCC3)=C3C(NC4=C(Cl)C=CC5=C4OCO5)=NC=NC3=C2)CC1 Wikipedia:Saracatinib|PMID:32692785|PMID:33910400|PMID:28396832|PMID:33705358|PMID:29795047|PMID:31667062|LINCS:LSM-1032|PMID:26474384|PMID:32397949|PMID:32635977|PMID:34087381|PMID:32686156|PMID:31485668|PMID:29435137|PMID:34158343|PMID:32051399|DrugBank:DB11805|PMID:31801023|PMID:33451301|KEGG:D09664|PMID:26009269|PMID:31931755|PMID:33410098|PDBeChem:H8H|Chemspider:8477917|CAS:379231-04-6|PMID:17064066|PMID:28792760|PMID:23151808|PMID:30536923|PMID:31329216|PMID:27135311|PMID:24111605|PMID:32398945|PMID:26062928|PMID:29614307|PMID:22452946|PMID:33603165 chebi_ontology owl:Class CHEBI:38530 biolink:NamedThing quinazolines Any organic heterobicyclic compound based on a quinazoline skeleton and its substituted derivatives. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:68085 biolink:NamedThing 16-alpha-D-mannopyranosyloxyisopimar-7-en-19-oic acid A diterpene glycoside that is isopimar-7-en-19-oic acid attached to a alpha-D-mannopyranosyloxy residue at position 16. It has been isolated from the fungus, Xylaria species. tmp52fbn6jp_chebi_relaxed.owl (13alpha)-16-(alpha-D-mannopyranosyloxy)pimara-7-en-19-oic acid 0 C26H42O8 InChI=1S/C26H42O8/c1-24(11-12-33-22-21(30)20(29)19(28)17(14-27)34-22)10-7-16-15(13-24)5-6-18-25(16,2)8-4-9-26(18,3)23(31)32/h5,16-22,27-30H,4,6-14H2,1-3H3,(H,31,32)/t16-,17+,18+,19+,20-,21-,22-,24+,25+,26-/m0/s1 MHRXJYCBHPYIQC-XDCNHFSSSA-N 482.60690 482.28797 C[C@]1(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@H]2C(C1)=CC[C@@H]1[C@]2(C)CCC[C@]1(C)C(O)=O PMID:21428374|PMID:19467682|Reaxys:20232460 chebi_ontology owl:Class CHEBI:71939 biolink:NamedThing diterpene glycoside A terpene glycoside in which the terpene moiety is a diterpenoid. tmp52fbn6jp_chebi_relaxed.owl diterpene glycosides chebi_ontology owl:Class CHEBI:149614 biolink:NamedThing alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)]-beta-D-GalpO[CH2]2NH2 A decasaccharide derivative consisting of two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[beta-D-glucosyl-(1->4)]-beta-D-galactose units connected via a beta-(1->4) linkage from the galactose of one unit to the glucose of the other, with a 2-aminoethyl group linked glycosidically to the galactose residue at the reducing end. tmp52fbn6jp_chebi_relaxed.owl 2-aminoethyl 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)-[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-glucopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-beta-D-galactopyranoside|2-aminoethyl N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[beta-D-glucosyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-beta-D-galactoside|alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Glc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc-(1->4)]-beta-D-GalO[CH2]2NH2|Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-3[Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-3(Glcbeta1-4)Galbeta1-4Glcbeta1-4]GalbetaO[CH2]2NH2 0 C76H127N5O57 InChI=1S/C76H127N5O57/c1-19(92)78-35-23(96)7-75(73(115)116,135-59(35)39(100)25(98)9-82)137-61-42(103)28(12-85)121-70(50(61)111)128-54-30(14-87)123-65(37(44(54)105)80-21(3)94)133-63-52(113)67(119-6-5-77)125-33(17-90)57(63)132-69-49(110)47(108)56(32(16-89)126-69)130-72-53(114)64(58(34(18-91)127-72)131-68-48(109)46(107)41(102)27(11-84)120-68)134-66-38(81-22(4)95)45(106)55(31(15-88)124-66)129-71-51(112)62(43(104)29(13-86)122-71)138-76(74(117)118)8-24(97)36(79-20(2)93)60(136-76)40(101)26(99)10-83/h23-72,82-91,96-114H,5-18,77H2,1-4H3,(H,78,92)(H,79,93)(H,80,94)(H,81,95)(H,115,116)(H,117,118)/t23-,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-,75-,76-/m0/s1 MWEDCZRMXSCBAJ-XGFAVESCSA-N 2022.830 2021.71928 O([C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)OCCN)O)O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]4O[C@@H]([C@@H]([C@@H]([C@H]4O)O[C@]5(O[C@@]([C@@H]([C@H](C5)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)CO)[C@H](O3)CO)O)NC(C)=O)O)O)[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]9O[C@@H]([C@@H]([C@@H]([C@H]9O)O[C@]%10(O[C@@]([C@@H]([C@H](C%10)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)CO)[C@H](O8)CO)O)NC(C)=O)O PMID:32274071 chebi_ontology owl:Class CHEBI:68692 biolink:NamedThing decasaccharide derivative An oligosaccharide derivative that is formally obtained from a decasaccharide. tmp52fbn6jp_chebi_relaxed.owl decasaccharide derivatives chebi_ontology owl:Class CHEBI:157716 biolink:NamedThing 5,6,7,8-Tetrahydroyangonin tmp52fbn6jp_chebi_relaxed.owl 4-methoxy-2-[2-(4-methoxyphenyl)ethyl]-2,3-dihydropyran-6-one 0 C15H18O4 InChI=1S/C15H18O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-4,6-7,10,13H,5,8-9H2,1-2H3 IZGFAKZIDOQLHS-UHFFFAOYSA-N 262.305 262.12051 O1C(CCC2=CC=C(OC)C=C2)CC(OC)=CC1=O Chemspider:8259588|HMDB:0030549 chebi_ontology owl:Class CHEBI:159965 biolink:NamedThing Lys-Gly-Phe tmp52fbn6jp_chebi_relaxed.owl (2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-phenylpropanoic acid 0 C17H26N4O4 InChI=1S/C17H26N4O4/c18-9-5-4-8-13(19)16(23)20-11-15(22)21-14(17(24)25)10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11,18-19H2,(H,20,23)(H,21,22)(H,24,25)/t13-,14-/m0/s1 PBLLTSKBTAHDNA-KBPBESRZSA-N 350.419 350.19541 O=C(NCC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)[C@@H](N)CCCCN chebi_ontology owl:Class CHEBI:141975 biolink:NamedThing alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d20:0)(1-) tmp52fbn6jp_chebi_relaxed.owl ganglioside GM1b(NeuGc) (d20:0)|alpha-NeuGc-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d20:0)(1-)|GM1b(NeuGc)(d20:0)(1-)|alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyleicosasphinganine(1-) -1 C58H101N3O32R 1352.426 1351.63682 O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@@H](CCCCCCCCCCCCCCCCC)O)NC(*)=O)[C@@H]([C@H]2O)O)CO)CO)O[C@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)CO)O[C@H]4[C@@H]([C@@H](O[C@]5(O[C@]([C@@H]([C@H](C5)O)NC(CO)=O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O)[C@H]([C@H](O4)CO)O)O)NC(C)=O chebi_ontology owl:Class CHEBI:141970 biolink:NamedThing alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(1-) tmp52fbn6jp_chebi_relaxed.owl alpha-NeuGc-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(1-)|GM1b(NeuGc)(1-)|ganglioside GM1b(NeuGc) -1 C41H66N3O32R2 1112.965 1112.36294 O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@@H](*)O)NC(*)=O)[C@@H]([C@H]2O)O)CO)CO)O[C@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)CO)O[C@H]4[C@@H]([C@@H](O[C@]5(O[C@]([C@@H]([C@H](C5)O)NC(CO)=O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O)[C@H]([C@H](O4)CO)O)O)NC(C)=O PMID:3611042 chebi_ontology owl:Class CHEBI:104571 biolink:NamedThing N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide tmp52fbn6jp_chebi_relaxed.owl 0 C31H47N3O7S InChI=1S/C31H47N3O7S/c1-22-18-34(23(2)21-35)31(36)28-17-26(32-42(6,37)38)12-15-29(28)41-24(3)9-7-8-16-40-30(22)20-33(4)19-25-10-13-27(39-5)14-11-25/h10-15,17,22-24,30,32,35H,7-9,16,18-21H2,1-6H3/t22-,23-,24-,30+/m0/s1 XIVCQDXGZVVHDO-ZUHGBKBGSA-N 605.788 605.31347 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=C(C=C3)OC LINCS:LSM-15935 chebi_ontology owl:Class CHEBI:138929 biolink:NamedThing N-hexadecanoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine An N-hexadecanoylphosphatidylethanolamine in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. tmp52fbn6jp_chebi_relaxed.owl N-16:0-PE(17:0/17:0)|(2R)-2-(heptadecanoyloxy)-5-hydroxy-5,10-dioxo-4,6-dioxa-9-aza-5lambda(5)-phosphapentacosan-1-yl heptadecanoate|N-palmitoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine 0 C55H108NO9P InChI=1S/C55H108NO9P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-54(58)62-50-52(65-55(59)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)51-64-66(60,61)63-49-48-56-53(57)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h52H,4-51H2,1-3H3,(H,56,57)(H,60,61)/t52-/m1/s1 WWFQTGZIKSHZIJ-OIVUAWODSA-N 958.423 957.77617 N(C(CCCCCCCCCCCCCCC)=O)CCOP(OC[C@@H](COC(CCCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCC)=O)(=O)O PMID:22605381 chebi_ontology owl:Class CHEBI:78929 biolink:NamedThing N-hexadecanoylphosphatidylethanolamine An N-acylphosphatidylethanolamine in which the N-acyl group is specified as palmitoyl (hexadecanoyl). tmp52fbn6jp_chebi_relaxed.owl N-palmitoylphosphatidylethanolamine 0 C23H42NO9PR2 507.556 507.25972 CCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O PMID:6308001 chebi_ontology owl:Class CHEBI:87618 biolink:NamedThing 15alpha-hydroxyestrone A 17-oxo steroid that is estrone substituted by an alpha-hydroxy group at position 15. tmp52fbn6jp_chebi_relaxed.owl 15alpha-hydroxyestrone|15alpha-hydroxyoestrone|3,15alpha-dihydroxyestra-1,3,5(10)-trien-17-one|(15alpha)-3,15-dihydroxyestra-1,3,5(10)-trien-17-one 0 C18H22O3 InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)17(18)15(20)9-16(18)21/h3,5,8,13-15,17,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,17-,18-/m1/s1 FDFNTZDUOBCJMD-DMHIMHRUSA-N 286.366 286.15689 [C@H]1([C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H])O PMID:12865317|PMID:630454|PMID:5866044|PMID:7792832|PMID:4323123|PMID:956337|PMID:16742573|PMID:1218452|Reaxys:2625341 chebi_ontology owl:Class CHEBI:177917 biolink:NamedThing phenolic steroid tmp52fbn6jp_chebi_relaxed.owl a phenolic steroid 0 C18H24O InChI=1S/C18H24O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h5,7,11,15-17,19H,2-4,6,8-10H2,1H3 HJKVPZJVBHWFCQ-UHFFFAOYSA-N 256.389 256.18272 C1=C2C(CCC3C4CCCC4(CCC32)C)=CC(=C1)O KEGG:C02453|MetaCyc:PHENOLIC-STEROID chebi_ontology owl:Class CHEBI:67017 biolink:NamedThing N-(hexadecanoyl)eicosasphinganine A ceramide that is the N-palmitoyl (hexadecanoyl) derivative of eicosasphinganine. tmp52fbn6jp_chebi_relaxed.owl N-palmitoyl-C20-sphinganine|N-(palmitoyl)icosasphinganine|N-[(2S,3R)-1,3-dihydroxyicosan-2-yl]hexadecanamide|N-[(2S,3R)-1,3-dihydroxyeicosan-2-yl]hexadecanamide|N-hexadecanoyl-C20-sphinganine|N-(palmitoyl)eicosasphinganine|Cer(d20:0/16:0)|DHC-A 20:0/16:0|N-(hexadecanoyl)icosasphinganine 0 C36H73NO3 InChI=1S/C36H73NO3/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-35(39)34(33-38)37-36(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h34-35,38-39H,3-33H2,1-2H3,(H,37,40)/t34-,35+/m0/s1 RFPFMLYRFUPWOS-OIDHKYIRSA-N 567.96970 567.55905 CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC LIPID_MAPS_instance:LMSP02020023 chebi_ontology owl:Class CHEBI:71984 biolink:NamedThing C20 dihydroceramide A ceramide composed of C20 sphinganine having an unspecified fatty acyl group attached to the nitrogen. tmp52fbn6jp_chebi_relaxed.owl N-acyl-C20 sphinganine|an N-acyleicosasphinganine|N-acyleicosasphinganine|N-acylicosasphinganine|N-acyl-C20 dihydrosphingosine 0 C21H42NO3R 356.564 356.31647 CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O chebi_ontology owl:Class CHEBI:28940 biolink:NamedThing calciol A hydroxy seco-steroid that is (5Z,7E)-9,10-secocholesta-5,7,10(19)-triene in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It is the inactive form of vitamin D3, being hydroxylated in the liver to calcidiol (25-hydroxyvitamin D3), which is then further hydroxylated in the kidney to give calcitriol (1,25-dihydroxyvitamin D3), the active hormone. tmp52fbn6jp_chebi_relaxed.owl calciol|activated 7-dehydrocholesterol|(+)-vitamin D3|(1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL|oleovitamin D3|(3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol|Cholecalciferol|colecalciferol|CC|Vitamin D3|(5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-trien-3-ol|vitamin D3|Delta-D|(3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol 0 C27H44O InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1 QYSXJUFSXHHAJI-YRZJJWOYSA-N 384.63766 384.33922 [H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)C PMID:24304198|Gmelin:1267613|PMID:23964472|KEGG:C05443|PMID:12174089|Drug_Central:2840|PMID:184223|PMID:2838261|PMID:3494111|LIPID_MAPS_instance:LMST03020001|KEGG:D00188|LIPID_MAPS_instance:LMST03020000|PMID:10347174|PMID:15876428|Reaxys:2339331|PDBeChem:VD3|Wikipedia:Cholecalciferol|PMID:12955389|PMID:15214747|Beilstein:2339331|PMID:6265326|PMID:9627702|PMID:19817701|PPDB:160|PMID:11493580|PMID:2997282|PMID:16886665|DrugBank:DB00169|CAS:67-97-0|PMID:17156784|HMDB:HMDB0000876 CHEBI:46283|CHEBI:10008|CHEBI:23170 chebi_ontology owl:Class CHEBI:36853 biolink:NamedThing hydroxy seco-steroid tmp52fbn6jp_chebi_relaxed.owl hydroxy seco-steroids chebi_ontology owl:Class CHEBI:136156 biolink:NamedThing phosphatidylethanolamine (17:0/18:1) A phosphatidylethanolamine 35:1 in which the acyl group at C-1 contains 17 carbons and no double bonds while that at C-2 contains 18 carbons and 1 double bond. tmp52fbn6jp_chebi_relaxed.owl PE(17:0/18:1) 0 C40H78NO8P 732.025 731.54651 [C@](COC(=O)*)(OC(=O)*)([H])COP(OCCN)(=O)O chebi_ontology owl:Class CHEBI:134264 biolink:NamedThing phosphatidylethanolamine 35:1 A phosphatidylethanolamine in which the two acyl groups contain a total of 35 carbons and 1 double bond. tmp52fbn6jp_chebi_relaxed.owl PE(35:1) 0 C40H78NO8P 732.025 731.54651 [C@](COC(=O)*)(OC(=O)*)([H])COP(OCCN)(=O)O chebi_ontology owl:Class CHEBI:22492 biolink:NamedThing amino aldehyde Any aldehyde which contains an amino group. tmp52fbn6jp_chebi_relaxed.owl PMID:17105264 chebi_ontology owl:Class CHEBI:65513 biolink:NamedThing brasilicardin A A diterpenoid antibiotic isolated from the culture broth of Nocardia brasiliensis IFM0406. It exhibits antitumour and strong immunosuppressive activity. tmp52fbn6jp_chebi_relaxed.owl 0 C45H68N2O16 InChI=1S/C45H68N2O16/c1-20-12-13-30-44(6,25(20)17-26(58-8)31(46)39(55)56)15-14-29-43(4,5)38(54)27(18-45(29,30)7)60-42-35(53)37(36(21(2)59-42)62-40(57)23-10-9-11-24(50)16-23)63-41-32(47-22(3)49)34(52)33(51)28(19-48)61-41/h9-12,16,21,25-38,41-42,48,50-54H,13-15,17-19,46H2,1-8H3,(H,47,49)(H,55,56)/t21-,25+,26-,27-,28+,29+,30-,31-,32+,33+,34+,35+,36-,37-,38+,41-,42-,44-,45+/m0/s1 SAZHWKBRJJLWKC-YFSQLXLCSA-N 893.02520 892.45688 [H][C@@]1(C[C@]2(C)[C@]([H])(CC[C@@]3(C)[C@H](C[C@H](OC)[C@H](N)C(O)=O)C(C)=CC[C@]23[H])C(C)(C)[C@@H]1O)O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2cccc(O)c2)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O PMID:10724013|Reaxys:8534969|PMID:18503195|Chemspider:8638849|PMID:11672311|PMID:15698766|PMID:17113997|PMID:10092191|PMID:21678905 chebi_ontology owl:Class CHEBI:3496 biolink:NamedThing cefoselis A cephalosporin compound having [2-(2-hydroxyethyl)-3-imino-2,3-dihydro-1H-pyrazol-1-yl]methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. A 4th generation broad-spectrum cephalosporin. tmp52fbn6jp_chebi_relaxed.owl Cefoselis|wincef|7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[2-(2-hydroxyethyl)-3-imino-2,3-dihydro-1H-pyrazol-1-yl]methyl}-3,4-didehydrocepham-4-carboxylic acid|cefoselisum|(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[2-(2-hydroxyethyl)-3-imino-2,3-dihydro-1H-pyrazol-1-yl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|cefoselis 0 C19H22N8O6S2 InChI=1S/C19H22N8O6S2/c1-33-24-12(10-8-35-19(21)22-10)15(29)23-13-16(30)27-14(18(31)32)9(7-34-17(13)27)6-25-3-2-11(20)26(25)4-5-28/h2-3,8,13,17,20,28H,4-7H2,1H3,(H2,21,22)(H,23,29)(H,31,32)/b20-11?,24-12-/t13-,17-/m1/s1 ZINFAXPQMLDEEJ-GFVOIPPFSA-N 522.561 522.11037 [C@]12(N(C(=C(CS1)CN3N(C(C=C3)=N)CCO)C(O)=O)C([C@H]2NC(=O)/C(/C4=CSC(=N4)N)=N\OC)=O)[H] PMID:25027339|KEGG:D07646|PMID:11211699|CAS:122841-10-5|PMID:11866715|Wikipedia:Cefoselis|PMID:10729661|KEGG:C11210|PMID:11815378|PMID:29017833|Drug_Central:545 chebi_ontology owl:Class CHEBI:29795 biolink:NamedThing trioxidonitrate(.2-) tmp52fbn6jp_chebi_relaxed.owl trioxidonitrate(.2-)|[NO3](.2-)|NO3(.2-) -2 NO3 InChI=1S/NO3/c2-1(3)4/q-2 PECLLBJJEJZJSM-UHFFFAOYSA-N 62.00494 61.98782 [O]N([O-])[O-] chebi_ontology owl:Class CHEBI:36876 biolink:NamedThing inorganic radical anion tmp52fbn6jp_chebi_relaxed.owl inorganic anion radical|inorganic radical anions chebi_ontology owl:Class CHEBI:9798 biolink:NamedThing ethyl L-tyrosinate An L-tyrosyl ester that is L-tyrosine in which the hydrogen of the carboxy group has been replaced by an ethyl group. tmp52fbn6jp_chebi_relaxed.owl L-Tyr-OEt|ethyl L-tyrosinate|ethyl tyrosine ester|L-tyrosine ethyl ester 0 C11H15NO3 InChI=1S/C11H15NO3/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10,13H,2,7,12H2,1H3/t10-/m0/s1 SBBWEQLNKVHYCX-JTQLQIEISA-N 209.242 209.10519 C=1(C[C@@H](C(OCC)=O)N)C=CC(O)=CC1 Reaxys:2696244|PMID:21698599|KEGG:C01458|CAS:949-67-7 chebi_ontology owl:Class CHEBI:21415 biolink:NamedThing L-tyrosyl ester An alpha-amino acid ester resulting from esterification of the carboxy group of L-tyrosine. tmp52fbn6jp_chebi_relaxed.owl L-tyrosine ester|L-tyrosine esters|L-tyrosyl esters 0 C9H10NO3R 180.181 180.06607 C=1(C[C@@H](C(O*)=O)N)C=CC(O)=CC1 PMID:24667307 chebi_ontology owl:Class CHEBI:154634 biolink:NamedThing N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5R,6S)-4-[(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-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)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide tmp52fbn6jp_chebi_relaxed.owl Fuc(a1-3)[Gal(b1-4)]GlcNAc(b1-3)[Gal(b1-4)GlcNAc(b1-6)]Gal(b1-4)Glc|6-deoxy-alpha-L-galacto-hexopyranosyl-(1->3)-[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->6)]-beta-D-galacto-hexopyranosyl-(1->4)-D-gluco-hexopyranose|WURCS=2.0/4,7,6/[a2122h-1x_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-2-3-4-2-3-2/a4-b1_b3-c1_b6-f1_c3-d1_c4-e1_f4-g1 0 C46H78N2O35 InChI=1S/C46H78N2O35/c1-10-21(56)26(61)31(66)43(72-10)82-38-20(48-12(3)55)42(77-17(8-53)37(38)81-45-33(68)28(63)23(58)14(5-50)75-45)83-39-24(59)18(78-46(34(39)69)80-36-15(6-51)73-40(70)30(65)29(36)64)9-71-41-19(47-11(2)54)25(60)35(16(7-52)76-41)79-44-32(67)27(62)22(57)13(4-49)74-44/h10,13-46,49-53,56-70H,4-9H2,1-3H3,(H,47,54)(H,48,55)/t10-,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-/m0/s1 OZRDREFAXGBBRV-NCYLDIIOSA-N 1219.109 1218.43851 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](O[C@@H](O[C@H]5[C@H](O)[C@@H](O)C(O[C@@H]5CO)O)[C@@H]4O)CO[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 GlyGen:G89518YP|GlyTouCan:G89518YP chebi_ontology owl:Class CHEBI:104543 biolink:NamedThing N-[(5R,6R,9R)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide tmp52fbn6jp_chebi_relaxed.owl 0 C28H35N3O5 InChI=1S/C28H35N3O5/c1-18-15-31(27(33)21-10-11-21)19(2)17-36-24-14-22(29-26(32)20-8-6-5-7-9-20)12-13-23(24)28(34)30(3)16-25(18)35-4/h5-9,12-14,18-19,21,25H,10-11,15-17H2,1-4H3,(H,29,32)/t18-,19-,25+/m1/s1 OQUNXXZCDPSMLO-RRQZXNHTSA-N 493.596 493.25767 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)C4CC4 LINCS:LSM-15907 chebi_ontology owl:Class CHEBI:79269 biolink:NamedThing bhos#38 An omega-hydroxy fatty acid ascaroside that is oscr#38 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. tmp52fbn6jp_chebi_relaxed.owl 3R-hydroxy-21-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-henicosanoic acid|(3R)-21-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxyhenicosanoic acid 0 C27H52O7 InChI=1S/C27H52O7/c1-22-24(29)21-25(30)27(34-22)33-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-23(28)20-26(31)32/h22-25,27-30H,2-21H2,1H3,(H,31,32)/t22-,23+,24+,25+,27+/m0/s1 YWCSAWTVTUALQW-JTCWXIJDSA-N 488.69760 488.37130 C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O CAS:1355682-91-5|SMID:bhos%2338|Reaxys:22233526|PMID:22239548 chebi_ontology owl:Class CHEBI:79204 biolink:NamedThing omega-hydroxy fatty acid ascaroside A hydroxy fatty acid ascaroside derived from an omega-hydroxy fatty acid. tmp52fbn6jp_chebi_relaxed.owl omega-hydroxy fatty acid ascarosides chebi_ontology owl:Class CHEBI:150309 biolink:NamedThing CID 91850508 tmp52fbn6jp_chebi_relaxed.owl 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)]GlcNAc|WURCS=2.0/7,15,14/[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][Aad21122h-2a_2-6_5*NCC/3=O][a1221m-1a_1-5]/1-2-3-4-2-5-6-4-2-5-6-2-5-6-7/a4-b1_a6-o1_b4-c1_c3-d1_c6-h1_d4-e1_e4-f1_f3-g2_h2-i1_h6-l1_i4-j1_j3-k2_l4-m1_m3-n2|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-D-gluco-hexopyranose 0 C115H188N8O84 InChI=1S/C115H188N8O84/c1-27-61(149)75(163)78(166)103(182-27)180-26-52-89(70(158)56(98(172)183-52)119-31(5)138)195-101-59(122-34(8)141)73(161)85(46(20-131)189-101)196-105-80(168)93(200-104-79(167)77(165)88(49(23-134)191-104)194-100-58(121-33(7)140)72(160)86(47(21-132)188-100)198-107-82(170)95(67(155)43(17-128)185-107)206-114(111(175)176)11-37(144)54(117-29(3)136)91(203-114)63(151)40(147)14-125)69(157)51(192-105)25-181-109-97(201-102-60(123-35(9)142)74(162)87(48(22-133)190-102)199-108-83(171)96(68(156)44(18-129)186-108)207-115(112(177)178)12-38(145)55(118-30(4)137)92(204-115)64(152)41(148)15-126)76(164)65(153)50(193-109)24-179-99-57(120-32(6)139)71(159)84(45(19-130)187-99)197-106-81(169)94(66(154)42(16-127)184-106)205-113(110(173)174)10-36(143)53(116-28(2)135)90(202-113)62(150)39(146)13-124/h27,36-109,124-134,143-172H,10-26H2,1-9H3,(H,116,135)(H,117,136)(H,118,137)(H,119,138)(H,120,139)(H,121,140)(H,122,141)(H,123,142)(H,173,174)(H,175,176)(H,177,178)/t27-,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-,113-,114-,115-/m0/s1 QJUDCCOSAHOJEW-JKUJHHMZSA-N 3026.741 3025.06853 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[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)O)[C@H]1O)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]7O[C@@H]([C@H](O)[C@H](O[C@]8(O[C@H]([C@H](NC(=O)C)[C@@H](O)C8)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]7O)CO)[C@H](O)[C@H]6NC(=O)C)CO)CO[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)[C@H]%12O[C@@H]([C@@H](O[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)[C@H](O)[C@@H]%12O)CO GlyGen:G41095QB|GlyTouCan:G41095QB chebi_ontology owl:Class CHEBI:140611 biolink:NamedThing 1,4,13-trioxa-7,10,16,19-tetraazacycloheneicosane-6,9,17,20-tetrone tmp52fbn6jp_chebi_relaxed.owl 0 C14H24N4O7 InChI=1S/C14H24N4O7/c19-11-7-17-13(21)9-24-5-6-25-10-14(22)18-8-12(20)16-2-4-23-3-1-15-11/h1-10H2,(H,15,19)(H,16,20)(H,17,21)(H,18,22) XSGFEUMLKGZYIL-UHFFFAOYSA-N 360.364 360.16450 O1CCOCC(NCC(NCCOCCNC(CNC(C1)=O)=O)=O)=O Chemspider:487262 chebi_ontology owl:Class CHEBI:100590 biolink:NamedThing N-[(5R,6R,9R)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C28H35F2N3O4 InChI=1S/C28H35F2N3O4/c1-17-13-33(14-20-11-21(29)7-10-24(20)30)18(2)16-37-25-12-22(31-27(34)19-5-6-19)8-9-23(25)28(35)32(3)15-26(17)36-4/h7-12,17-19,26H,5-6,13-16H2,1-4H3,(H,31,34)/t17-,18-,26+/m1/s1 MHGGQJRIOQBKBK-KABRZNFWSA-N 515.593 515.25956 C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F LINCS:LSM-11964 chebi_ontology owl:Class CHEBI:78506 biolink:NamedThing mastoparans A group of cytoactive tetradecapeptide found in wasp venoms. They cause the degranulation of mast cells. tmp52fbn6jp_chebi_relaxed.owl PMID:21884742 chebi_ontology owl:Class CHEBI:15841 biolink:NamedThing polypeptide A peptide containing ten or more amino acid residues. tmp52fbn6jp_chebi_relaxed.owl polipeptido|polypeptides|Polypeptid|Polypeptide C4H6N2O3R2(C2H2NOR)n KEGG:C00403 CHEBI:8314|CHEBI:14860 chebi_ontology owl:Class CHEBI:65791 biolink:NamedThing 2-(3,4-dihydroxyphenyl)-ethyl-O-beta-D-glucopyranoside A beta-D-glucoside having hydroxytyrosol as the anomeric substituent. Isolated from Zantedeschia aethiopica and Picrorhiza scrophulariiflora, it exhibits antioxidant activity. tmp52fbn6jp_chebi_relaxed.owl dopaol beta-D-glucoside|2-(3,4-dihydroxyphenyl)ethyl beta-D-glucopyranoside|hydroxytyrosol glucoside 0 C14H20O8 InChI=1S/C14H20O8/c15-6-10-11(18)12(19)13(20)14(22-10)21-4-3-7-1-2-8(16)9(17)5-7/h1-2,5,10-20H,3-4,6H2/t10-,11-,12+,13-,14-/m1/s1 PQQITYGQJLPDFC-RKQHYHRCSA-N 316.30380 316.11582 OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O PMID:21261296|PMID:15706916|Reaxys:5876669 chebi_ontology owl:Class CHEBI:150871 biolink:NamedThing N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide tmp52fbn6jp_chebi_relaxed.owl 2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-galacto-hexopyranosyl-(1->6)-[beta-D-galacto-hexopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galacto-hexopyranose|GlcNAc(b1-4)Gal(b1-4)GalNAc(b1-6)[Gal(b1-3)]GalNAc|WURCS=2.0/4,5,4/[a2112h-1x_1-5_2*NCC/3=O][a2112h-1b_1-5][a2112h-1b_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O]/1-2-3-2-4/a3-b1_a6-c1_c4-d1_d4-e1 0 C36H61N3O26 InChI=1S/C36H61N3O26/c1-9(44)37-17-23(50)20(47)12(4-40)59-34(17)63-30-15(7-43)62-36(28(55)26(30)53)64-29-14(6-42)61-33(18(24(29)51)38-10(2)45)57-8-16-22(49)31(19(32(56)58-16)39-11(3)46)65-35-27(54)25(52)21(48)13(5-41)60-35/h12-36,40-43,47-56H,4-8H2,1-3H3,(H,37,44)(H,38,45)(H,39,46)/t12-,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 YCWYLJFWTOPMEV-KCTRGCKISA-N 951.879 951.35433 O([C@@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@@H]4O[C@@H]([C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5NC(=O)C)CO)[C@H](O)[C@H]4O)CO GlyTouCan:G43875XT|GlyGen:G43875XT chebi_ontology owl:Class CHEBI:92333 biolink:NamedThing 5-[(2-chloroanilino)methyl]-8-quinolinol tmp52fbn6jp_chebi_relaxed.owl 0 C16H13ClN2O InChI=1S/C16H13ClN2O/c17-13-5-1-2-6-14(13)19-10-11-7-8-15(20)16-12(11)4-3-9-18-16/h1-9,19-20H,10H2 SIQPSBPDNFPNKG-UHFFFAOYSA-N 284.741 284.07164 C1=CC=C(C(=C1)NCC2=C3C=CC=NC3=C(C=C2)O)Cl LINCS:LSM-2407 chebi_ontology owl:Class CHEBI:83434 biolink:NamedThing 2-hydroxy-5-methyl-1-naphthoic acid A member of the class of naphthoic acids that is 1-naphthoic acid substituted at positions 2 and 5 by hydroxy and methyl groups respectively. tmp52fbn6jp_chebi_relaxed.owl 2-hydroxy-5-methyl-1-naphthoic acid 0 C12H10O3 InChI=1S/C12H10O3/c1-7-3-2-4-9-8(7)5-6-10(13)11(9)12(14)15/h2-6,13H,1H3,(H,14,15) KKMAZNUSFFWQQY-UHFFFAOYSA-N 202.20600 202.06299 Cc1cccc2c(C(O)=O)c(O)ccc12 Reaxys:3276988|PMID:15147895|PMID:20735485|MetaCyc:CPD-16911 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. tmp52fbn6jp_chebi_relaxed.owl naphthalenecarboxylic acid 0 C11H8O2 172.180 172.05243 chebi_ontology owl:Class CHEBI:115854 biolink:NamedThing N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide tmp52fbn6jp_chebi_relaxed.owl 0 C24H39N3O4 InChI=1S/C24H39N3O4/c1-7-9-23(28)25-19-10-11-21-20(13-19)24(29)26(5)15-22(30-6)17(3)14-27(12-8-2)18(4)16-31-21/h10-11,13,17-18,22H,7-9,12,14-16H2,1-6H3,(H,25,28)/t17-,18+,22-/m1/s1 COGTYPOCQQQYGQ-KGVIQGDOSA-N 433.585 433.29406 CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CCC)C LINCS:LSM-27311 chebi_ontology owl:Class CHEBI:46212 biolink:NamedThing 2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2-oxo-2,3-dihydro-1,3-thiazol-5-yl}ethyl trihydrogen diphosphate tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:46731 biolink:NamedThing alkyl diphosphate tmp52fbn6jp_chebi_relaxed.owl alkyl diphosphates chebi_ontology owl:Class CHEBI:171266 biolink:NamedThing PE-NMe2(22:4(7Z,10Z,13Z,16Z)/16:0) tmp52fbn6jp_chebi_relaxed.owl [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate 0 C45H82NO8P InChI=1S/C45H82NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3)4)54-45(48)38-36-34-32-30-28-25-18-16-14-12-10-8-6-2/h13,15,19-20,22-23,26-27,43H,5-12,14,16-18,21,24-25,28-42H2,1-4H3,(H,49,50)/b15-13-,20-19-,23-22-,27-26- ZWXAMGPVZILBNX-OTEKZLIUSA-N 796.124 795.57781 P(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OCCN(C)C)(O)=O Chemspider:74851285|HMDB:HMDB0114498 chebi_ontology owl:Class CHEBI:118673 biolink:NamedThing N-[(2-fluorophenyl)methyl]-2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide tmp52fbn6jp_chebi_relaxed.owl 0 C22H25FN2O5S InChI=1S/C22H25FN2O5S/c1-15-6-9-18(10-7-15)31(28,29)25-20-11-8-17(30-21(20)14-26)12-22(27)24-13-16-4-2-3-5-19(16)23/h2-11,17,20-21,25-26H,12-14H2,1H3,(H,24,27)/t17-,20+,21-/m0/s1 HGNKQCISEGSFPB-WMQCIHAUSA-N 448.510 448.14682 CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC=CC=C3F LINCS:LSM-30122 chebi_ontology owl:Class CHEBI:133839 biolink:NamedThing yanuthone G A class I yanuthone that is yanuthone F in which the hydroxy group attached to the epoxycyclohexenone ring has been converted into the corresponding beta-D-glucoside. tmp52fbn6jp_chebi_relaxed.owl (1R,2R,6R)-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl beta-D-glucopyranoside 0 C28H42O9 InChI=1S/C28H42O9/c1-16(8-6-10-18(3)14-29)7-5-9-17(2)11-12-28-21(31)13-19(4)25(26(28)37-28)36-27-24(34)23(33)22(32)20(15-30)35-27/h7,10-11,13,20,22-27,29-30,32-34H,5-6,8-9,12,14-15H2,1-4H3/b16-7+,17-11+,18-10+/t20-,22-,23+,24-,25-,26-,27+,28+/m1/s1 CBEGKNQNKAZQEF-CERRFSKRSA-N 522.629 522.28288 C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)=O)/CC/C=C(\C)/CO PMID:25293978|Reaxys:27020141|PMID:24684908 chebi_ontology owl:Class CHEBI:16633 biolink:NamedThing L-selenocysteine The L-enantiomer of selenocysteine. tmp52fbn6jp_chebi_relaxed.owl (2R)-2-amino-3-selanylpropanoic acid|3-selenyl-L-alanine|SELENOCYSTEINE|L-Selenozystein|L-Selenocystein|L-Selenocysteine|Selenocysteine 0 C3H7NO2Se InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 ZKZBPNGNEQAJSX-REOHCLBHSA-N 168.065 168.96420 C([C@@H](C(O)=O)N)[SeH] HMDB:HMDB0003288|Reaxys:2498378|CAS:10236-58-5|PMID:18429173|Wikipedia:Selenocysteine|KEGG:C05688|ECMDB:ECMDB03288|PMID:11733012|Beilstein:2498378|PDBeChem:SEC|MetaCyc:L-SELENOCYSTEINE CHEBI:13165|CHEBI:49562|CHEBI:6298|CHEBI:21385 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. tmp52fbn6jp_chebi_relaxed.owl proteinogenic amino acids|canonical amino acid|canonical amino acids Wikipedia:Proteinogenic_amino_acid chebi_ontology owl:Class CHEBI:69472 biolink:NamedThing purpurester A A member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one substituted by hydroxy groups at positions 5 and 6, a methoxy group at position 3, a methyl group at position 7 and a propyl group at position 3. It has been isolated from Penicillium purpurogenum. tmp52fbn6jp_chebi_relaxed.owl (S)-5,6-dihydroxy-3-methoxy-7-methyl-3-propylisobenzofuran-1(3H)-one|(3S)-5,6-dihydroxy-3-methoxy-7-methyl-3-propyl-2-benzofuran-1(3H)-one 0 C13H16O5 InChI=1S/C13H16O5/c1-4-5-13(17-3)8-6-9(14)11(15)7(2)10(8)12(16)18-13/h6,14-15H,4-5H2,1-3H3/t13-/m0/s1 CHYNVNQRYJSKBG-ZDUSSCGKSA-N 252.26310 252.09977 CCC[C@]1(OC)OC(=O)c2c1cc(O)c(O)c2C PMID:21879714|Reaxys:21878448 chebi_ontology owl:Class CHEBI:76537 biolink:NamedThing 1,2-dibutyrin A dibutyrin resulting from the condensation the secondary hydroxy group and one of the primary hydroxy groups of glycerol with butyric acid. tmp52fbn6jp_chebi_relaxed.owl alpha,beta-dibutyrine|glycerol-alpha,beta-dibutyrin|2,3-dibutyrin|3-hydroxypropane-1,2-diyl dibutanoate|glycerol-1,2-dibutyrate|glycerol-1,2-dibutanoate|glycerin-alpha,beta-dibutyrin|glycerin-1,2-dibutyrate|glycerol-alpha,beta-dibutanozte|(2-butanoyloxy-3-hydroxypropyl) butanoate|beta-dibutyrin|glycerol-alpha,beta-dibutyrate 0 C11H20O5 InChI=1S/C11H20O5/c1-3-5-10(13)15-8-9(7-12)16-11(14)6-4-2/h9,12H,3-8H2,1-2H3 AWHAUPZHZYUHOM-UHFFFAOYSA-N 232.27350 232.13107 CCCC(=O)OCC(CO)OC(=O)CCC Reaxys:1726810|MetaCyc:CPD-13040|PMID:22817898|CAS:32648-01-4 chebi_ontology owl:Class CHEBI:104306 biolink:NamedThing 2-methoxy-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide tmp52fbn6jp_chebi_relaxed.owl 0 C20H31N3O5 InChI=1S/C20H31N3O5/c1-13-9-21-14(2)11-28-17-7-6-15(22-19(24)12-26-4)8-16(17)20(25)23(3)10-18(13)27-5/h6-8,13-14,18,21H,9-12H2,1-5H3,(H,22,24)/t13-,14-,18+/m0/s1 JPYQBBUSLGAIKR-SUNYJGFJSA-N 393.478 393.22637 C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C LINCS:LSM-15671 chebi_ontology owl:Class CHEBI:170505 biolink:NamedThing TG(16:1(9Z)/18:0/16:1(9Z)) tmp52fbn6jp_chebi_relaxed.owl 1,3-bis[[(Z)-hexadec-9-enoyl]oxy]propan-2-yl octadecanoate 0 C53H98O6 InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h20-21,23-24,50H,4-19,22,25-49H2,1-3H3/b23-20-,24-21- MQEDMAAPHDZVJQ-XFUYORNGSA-N 831.361 830.73634 O(C(=O)CCCCCCCCCCCCCCCCC)C(COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC HMDB:HMDB0048479|Chemspider:30777878 chebi_ontology owl:Class CHEBI:83449 biolink:NamedThing alachlor ESA An organosulfonic acid that is 2-oxoethanesulfonic acid substituted by (2,6-diethylphenyl)(methoxymethyl)amino group at position 2. It is a metabolite of alachlor. tmp52fbn6jp_chebi_relaxed.owl alachlor ethanesulfonic acid|2-[(2,6-diethylphenyl)(methoxymethyl)amino]-2-oxoethanesulfonic acid 0 C14H21NO5S InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) UTCJUUGCHWHUNI-UHFFFAOYSA-N 315.38500 315.11404 CCc1cccc(CC)c1N(COC)C(=O)CS(O)(=O)=O Reaxys:7826742|PMID:12102310|PMID:20206657|PMID:20297815|CAS:142363-53-9 chebi_ontology owl:Class CHEBI:128828 biolink:NamedThing N-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]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]benzamide tmp52fbn6jp_chebi_relaxed.owl 0 C33H47N3O5 InChI=1S/C33H47N3O5/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/h5-7,11-12,15-16,18,23-26,31,37H,8-10,13-14,17,19-22H2,1-4H3,(H,34,38)/t23-,24+,25-,31-/m1/s1 SJWFFWCCDVHJSO-XDAUYTPDSA-N 565.745 565.35157 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)CC4CC4 LINCS:LSM-40380 chebi_ontology owl:Class CHEBI:110031 biolink:NamedThing 2-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide tmp52fbn6jp_chebi_relaxed.owl 0 C28H30FN3O4 InChI=1S/C28H30FN3O4/c1-18-15-32(19(2)17-33)28(35)23-13-21(20-9-5-4-6-10-20)14-30-26(23)36-25(18)16-31(3)27(34)22-11-7-8-12-24(22)29/h4-14,18-19,25,33H,15-17H2,1-3H3/t18-,19+,25-/m0/s1 LKWROLXNVKNHNW-CEYNDMKZSA-N 491.555 491.22203 C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO LINCS:LSM-21458 chebi_ontology owl:Class CHEBI:27241 biolink:NamedThing methyl uridin-5-yloxyacetate A methyl ester that is uridine which is substituted at position 5 on the uracil ring by a methoxycarbonylmethoxy group. tmp52fbn6jp_chebi_relaxed.owl 5-methoxycarbonylmethoxyuridine|uridine-5-oxyacetic acid methyl ester|Methyluridine-5-oxyacetic acid|5-(2-methoxy-2-oxoethoxy)uridine|mv 0 C12H16N2O9 InChI=1S/C12H16N2O9/c1-21-7(16)4-22-5-2-14(12(20)13-10(5)19)11-9(18)8(17)6(3-15)23-11/h2,6,8-9,11,15,17-18H,3-4H2,1H3,(H,13,19,20)/t6-,8-,9-,11-/m1/s1 WZRYXYRWFAPPBJ-PNHWDRBUSA-N 332.26340 332.08558 COC(=O)COc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O CAS:66536-81-0|Reaxys:854845 chebi_ontology owl:Class CHEBI:66524 biolink:NamedThing streptokordin A pyridone that is pyridin-2(1H)-one substituted by an acetyl group at position 4 and a methyl group at position 6. It is isolated from the fermentation broth of Streptomyces sp. KORDI-3238 and exhibits moderate cytotoxicity against a number of human cancer cell lines. tmp52fbn6jp_chebi_relaxed.owl 4-acetyl-6-methylpyridin-2(1H)-one|4-acetyl-6-methyl-1H-pyridine-2-one 0 C8H9NO2 InChI=1S/C8H9NO2/c1-5-3-7(6(2)10)4-8(11)9-5/h3-4H,1-2H3,(H,9,11) JCPDZXJDYRLFMC-UHFFFAOYSA-N 151.16260 151.06333 CC(=O)c1cc(C)[nH]c(=O)c1 Reaxys:10530579|PMID:16830891 chebi_ontology owl:Class CHEBI:77754 biolink:NamedThing 9-hydroperoxy-10E-octadecenoate A hydroperoxy fatty acid anion resulting from the deprotonation of the carboxy group of 9-hydroperoxy-10E-octadecenoic acid. The major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl trans-9-hydroperoxyoctadec-10-enoate|9-hydroperoxy-10E-octadecenoate|(10E)-9-hydroperoxyoctadec-10-enoate -1 C18H33O4 InChI=1S/C18H34O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h11,14,17,21H,2-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b14-11+ DIKRZYGTMAMIKZ-SDNWHVSQSA-M 313.45280 313.23843 CCCCCCC\C=C\C(CCCCCCCC([O-])=O)OO PMID:17090529 chebi_ontology owl:Class CHEBI:133557 biolink:NamedThing hydroperoxyoctadecenoate An octadecanoid anion that is octadecenoate containing a hydroperoxy substituent attached to its carbon chain. tmp52fbn6jp_chebi_relaxed.owl hydroperoxyoctadecenoates|a hydroperoxy-octadecenoate chebi_ontology owl:Class CHEBI:74088 biolink:NamedThing 1-archaetidyl-D-myo-inositol A glycerophosphoinositol that is 1-D-myo-inositol substituted at position 1 by an archaetidyl group. tmp52fbn6jp_chebi_relaxed.owl saturated archaetidylinositol|2,3-diphytanyl-sn-glycero-1-phospho-(1'-myo-inositol)|AI 0 C49H99O11P InChI=1S/C49H99O11P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-57-33-43(34-59-61(55,56)60-49-47(53)45(51)44(50)46(52)48(49)54)58-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-54H,11-34H2,1-10H3,(H,55,56)/t37-,38-,39-,40-,41-,42-,43+,44-,45-,46+,47-,48-,49-/m1/s1 JTCUWWRWFRHYJL-OFPJJYCCSA-N 895.27750 894.69250 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C Reaxys:6886281|MetaCyc:CPD-15256 chebi_ontology owl:Class CHEBI:36315 biolink:NamedThing glycerophosphoinositol Any glycerophospholipid having the polar alcohol inositol esterified to the phosphate group at the sn-3 position of the glycerol backbone. tmp52fbn6jp_chebi_relaxed.owl GPI|glycerophosphoinositols PMID:14706866 CHEBI:35770|CHEBI:26040 chebi_ontology owl:Class CHEBI:61023 biolink:NamedThing nitrososulfapyridine A pyridine having a 4-nitrosobenzenesulfonamido group at the 2-position. tmp52fbn6jp_chebi_relaxed.owl nitroso sulfapyridine|4-nitroso-N-(pyridin-2-yl)benzenesulfonamide|nitrososulfapyridine 0 C11H9N3O3S InChI=1S/C11H9N3O3S/c15-13-9-4-6-10(7-5-9)18(16,17)14-11-3-1-2-8-12-11/h1-8H,(H,12,14) BSKSJHKKONCCLN-UHFFFAOYSA-N 263.27200 263.03646 O=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1 PMID:20159253 chebi_ontology owl:Class CHEBI:61655 biolink:NamedThing steroid saponin Any saponin derived from a hydroxysteroid. tmp52fbn6jp_chebi_relaxed.owl steryl glycosides|sterol glycosides|steroidal glycosides|glycosyl steroid|steroid saponins|steroid glycoside|steryl glycoside|glycosyl steroids|sterol glycoside|glycosteroid|steroid glycosides|steroidal glycoside|glycosteroids PMID:20846658|PMID:20346608|PMID:18486659 chebi_ontology owl:Class CHEBI:52071 biolink:NamedThing dextran A (1->6)-alpha-D-glucan which has extra branching consisting of (1->2), (1->3) or (1->4) linkages. tmp52fbn6jp_chebi_relaxed.owl Dextran 40|Dextran 70|(1,6-alpha-D-Glucosyl)n|dextran|(1,6-alpha-D-Glucosyl)m|dextrane|dextrano|dextrans|Dextran 75|(1,6-alpha-D-Glucosyl)n+1|(1,6-alpha-D-Glucosyl)m+1|1,6-alpha-D-Glucan|dextranum KEGG:G10502|KEGG:D00060|CAS:9004-54-0|KEGG:D06541|PMID:8154046|KEGG:C00372 chebi_ontology owl:Class CHEBI:18269 biolink:NamedThing (1->6)-alpha-D-glucan An alpha-D-glucan in which the glucose units are connected by (1->6) linkages. tmp52fbn6jp_chebi_relaxed.owl (1,6-alpha-D-Glucosyl)n|(1,6-alpha-D-glucosyl)n|1,6-alpha-D-Glucan 0 (C6H10O5)nH2O KEGG:C00372 CHEBI:10818|CHEBI:23650|CHEBI:4467 chebi_ontology owl:Class CHEBI:164659 biolink:NamedThing His-Lys-Ser tmp52fbn6jp_chebi_relaxed.owl (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid 0 C15H26N6O5 InChI=1S/C15H26N6O5/c16-4-2-1-3-11(14(24)21-12(7-22)15(25)26)20-13(23)10(17)5-9-6-18-8-19-9/h6,8,10-12,22H,1-5,7,16-17H2,(H,18,19)(H,20,23)(H,21,24)(H,25,26)/t10-,11-,12-/m0/s1 CKRJBQJIGOEKMC-SRVKXCTJSA-N 370.410 370.19647 O=C(N[C@@H](CO)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC=1NC=NC1)CCCCN chebi_ontology owl:Class CHEBI:176008 biolink:NamedThing 1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol tmp52fbn6jp_chebi_relaxed.owl 1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol 0 C22H30O7 InChI=1S/C22H30O7/c1-27-19-10-14(6-9-18(19)25)4-7-16(23)13-17(24)8-5-15-11-20(28-2)22(26)21(12-15)29-3/h6,9-12,16-17,23-26H,4-5,7-8,13H2,1-3H3 UEKHBUNMFZUBFK-UHFFFAOYSA-N 406.475 406.19915 OC(CC(O)CCC1=CC(OC)=C(O)C=C1)CCC2=CC(OC)=C(O)C(OC)=C2 Chemspider:23254830|HMDB:HMDB0041091 chebi_ontology owl:Class CHEBI:150872 biolink:NamedThing (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol tmp52fbn6jp_chebi_relaxed.owl WURCS=2.0/3,3,2/[a2122h-1x_1-5][a2112h-1b_1-5][a1221m-1a_1-5]/1-2-3/a3-b1_b2-c1|Fuc(a1-2)Gal(b1-3)Glc|6-deoxy-alpha-L-galacto-hexopyranosyl-(1->2)-beta-D-galacto-hexopyranosyl-(1->3)-D-gluco-hexopyranose 0 C18H32O15 InChI=1S/C18H32O15/c1-4-7(21)10(24)12(26)17(29-4)33-15-11(25)8(22)5(2-19)31-18(15)32-14-9(23)6(3-20)30-16(28)13(14)27/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9+,10+,11-,12-,13+,14-,15+,16?,17-,18-/m0/s1 JAGCYJQYIZLILX-WENKXNEWSA-N 488.439 488.17412 O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)CO)[C@H]3[C@H](O)[C@H](OC(O)[C@@H]3O)CO GlyGen:G43888BM|GlyTouCan:G43888BM chebi_ontology owl:Class CHEBI:2818 biolink:NamedThing Arg-OEt tmp52fbn6jp_chebi_relaxed.owl Arg-OEt 0 C8H18N4O2 InChI=1S/C8H18N4O2/c1-2-14-7(13)6(9)4-3-5-12-8(10)11/h6H,2-5,9H2,1H3,(H4,10,11,12)/t6-/m0/s1 AKGWUHIOEVNNPC-LURJTMIESA-N 202.254 202.14298 CCOC(=O)[C@@H](N)CCCNC(N)=N KEGG:C01404 chebi_ontology owl:Class CHEBI:27621 biolink:NamedThing L-arginine ester Any ester of L-arginine or its derivatives. tmp52fbn6jp_chebi_relaxed.owl L-Arginine ester|L-arginine esters 0 C6H13N4O2R 173.19300 173.10385 N[C@@H](CCCNC(N)=N)C(=O)O[*] KEGG:C02424 CHEBI:6186|CHEBI:21237 chebi_ontology owl:Class CHEBI:4728 biolink:NamedThing dyphylline An oxopurine that is theophylline bearing a 2,3-dihydroxypropyl group at the 7 position. It has broncho- and vasodilator properties, and is used in the treatment of asthma, cardiac dyspnea, and bronchitis. It is also an ingredient in preparations that have been promoted for coughs. tmp52fbn6jp_chebi_relaxed.owl 1,3-dimethyl-7-(2,3-dihydroxypropyl)xanthine|(+-)-dyphylline|7-(2,3-dihydroxypropyl)-1,3-dimethylxanthine|(1,2-dihydroxy-3-propyl)thiophyllin|7-(beta,gamma-dihydroxypropyl)theophylline|Dyphylline|Diprophylline|7-(2,3-dihydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione|(+-)-diprophylline|diprophylline|7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione|diprophyllinum|diprofilina|7-(2,3-dihydroxypropyl)theophylline|Dihydroxypropyl theopylin|(+-)-7-(2,3-dihydroxypropyl)theophylline 0 C10H14N4O4 InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3 KSCFJBIXMNOVSH-UHFFFAOYSA-N 254.24260 254.10150 Cn1c2ncn(CC(O)CO)c2c(=O)n(C)c1=O DrugBank:DB00651|HMDB:HMDB0014789|KEGG:C07819|Wikipedia:Dyphylline|KEGG:D00691|Drug_Central:976|Beilstein:284563|PMID:3361424|PMID:28166217|LINCS:LSM-4299|Patent:US2575344|CAS:479-18-5|PMID:2886621|Reaxys:284563|KNApSAcK:C00030143 CHEBI:681819 chebi_ontology owl:Class CHEBI:26284 biolink:NamedThing propane-1,2-diols tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:137083 biolink:NamedThing 13-[(9Z)-octadecenoyloxy]octadecanoic acid A fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of 13-hydroxyoctadecanoic acid. tmp52fbn6jp_chebi_relaxed.owl oleoyl-13-hydroxystearate ester|13-(9Z-octadecenoyloxy)-octadecanoic acid|FAHFA(18:1(9Z)/13-O-18:0)|13-(oleoyloxy)stearic acid|13-{[(9Z)-octadec-9-enoyl]oxy}octadecanoic acid|13-OAHSA 0 C36H68O4 InChI=1S/C36H68O4/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-25-29-33-36(39)40-34(30-26-6-4-2)31-27-23-20-17-16-18-21-24-28-32-35(37)38/h12-13,34H,3-11,14-33H2,1-2H3,(H,37,38)/b13-12- RCTXOTTXFKSGGU-SEYXRHQNSA-N 564.924 564.51176 C(\CCCCCCCC(=O)OC(CCCCCCCCCCCC(=O)O)CCCCC)=C\CCCCCCCC LIPID_MAPS_instance:LMFA07011065|PMID:27509211 chebi_ontology owl:Class CHEBI:171229 biolink:NamedThing DG(18:0/0:0/20:4n3) tmp52fbn6jp_chebi_relaxed.owl [(2R)-2-hydroxy-3-octadecanoyloxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate 0 C41H72O5 InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-38-39(42)37-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,39,42H,3-4,6,8-10,12,14-16,18,20-21,23,25-38H2,1-2H3/b7-5-,13-11-,19-17-,24-22-/t39-/m1/s1 IOTUOILMFZVYMU-XYKBLOQLSA-N 645.022 644.53798 O(C(=O)CCCCCCCCCCCCCCCCC)C[C@@H](O)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC Chemspider:74854422|HMDB:HMDB0056058 chebi_ontology owl:Class CHEBI:77272 biolink:NamedThing 1,3-diacyl-sn-glycerol A 1,3-diglyceride with acyl groups at positions 1 and 3 of sn-glycerol. tmp52fbn6jp_chebi_relaxed.owl 1,3-diacyl-sn-glycerol 0 C5H6O5R2 146.098 146.02152 O[C@H](COC([*])=O)COC([*])=O chebi_ontology owl:Class CHEBI:18011 biolink:NamedThing androstane-3alpha,17beta-diol tmp52fbn6jp_chebi_relaxed.owl Androstan-3alpha,17beta-diol|androstane-3alpha,17beta-diol|androstan-3alpha,17beta-diol 0 C19H32O2 InChI=1S/C19H32O2/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/h12-17,20-21H,3-11H2,1-2H3/t12?,13-,14+,15+,16+,17+,18+,19+/m1/s1 CBMYJHIOYJEBSB-JBDJBKRMSA-N 292.45618 292.24023 [H][C@@]12CCC3C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H] KEGG:C03852|Beilstein:5262418 CHEBI:2711|CHEBI:13831 chebi_ontology owl:Class CHEBI:66164 biolink:NamedThing samaderine Z A quassinoid isolated from Quassia indica and has been shown to exhibit antimalarial and antineoplastic activity. tmp52fbn6jp_chebi_relaxed.owl (1beta,11beta,12alpha,15beta)-1,11,12,15-tetrahydroxy-13,20-epoxypicras-3-ene-2,16-dione 0 C20H26O8 InChI=1S/C20H26O8/c1-7-4-9(21)15(24)18(2)8(7)5-10-20-6-27-19(3,16(25)11(22)13(18)20)14(20)12(23)17(26)28-10/h4,8,10-16,22-25H,5-6H2,1-3H3/t8-,10+,11+,12+,13+,14-,15+,16-,18-,19-,20+/m0/s1 KDVYRSSTPWSAJC-GGUABDNCSA-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([H])[C@@H](O)C(=O)O2 PMID:9644063|PMID:8945767 chebi_ontology owl:Class CHEBI:10087 biolink:NamedThing Yamogenin 3-O-neohesperidoside tmp52fbn6jp_chebi_relaxed.owl Yamogenin 3-O-neohesperidoside 0 C39H62O12 InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25-,26-,27+,28-,29-,30+,31+,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1 HDXIQHTUNGFJIC-SFYWSABLSA-N 722.904 722.42413 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@H](C)CO1 CAS:110996-52-6|KNApSAcK:C00003598|KEGG:C08919 chebi_ontology owl:Class CHEBI:154142 biolink:NamedThing N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-Dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide tmp52fbn6jp_chebi_relaxed.owl beta-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galacto-hexopyranosyl-(1->3)-beta-D-galacto-hexopyranosyl-(1->4)-D-gluco-hexopyranose|WURCS=2.0/3,4,3/[a2122h-1x_1-5][a2112h-1b_1-5][a2112h-1b_1-5_2*NCC/3=O]/1-2-3-2/a4-b1_b3-c1_c3-d1|Gal(b1-3)GalNAc(b1-3)Gal(b1-4)Glc 0 C26H45NO21 InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14+,15+,16-,17-,18-,19-,20-,21-,22+,23?,24+,25+,26+/m1/s1 AXQLFFDZXPOFPO-IAINWNMUSA-N 707.632 707.24841 O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@H](O)[C@@H](O)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)CO)[C@H]3NC(=O)C)CO GlyGen:G75762RH|GlyTouCan:G75762RH chebi_ontology owl:Class CHEBI:137522 biolink:NamedThing (+)-isoafricanol A tricyclic sesquiterpene with formula C15H26O, that is isolated from Streptomyces violaceusniger, S. malaysiensis and Leptographium lundbergii. tmp52fbn6jp_chebi_relaxed.owl (1aS,4aR,5R,7aS,7bR)-3,3,5,7b-tetramethyldecahydro-4aH-cyclopropa[e]azulen-4a-ol|(+)-isoafricanol|Isoafricanol 0 C15H26O InChI=1S/C15H26O/c1-10-5-6-12-14(4)8-11(14)7-13(2,3)9-15(10,12)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12+,14-,15-/m1/s1 KVFZUTBKAXAVDX-CYHVGBIXSA-N 222.367 222.19837 [C@@]12([C@]3([C@@H](CC(C[C@]1([C@@H](CC2)C)O)(C)C)C3)C)[H] CAS:104975-19-1|Reaxys:4350287|MetaCyc:CPD-20075|PMID:24626486|PMID:10346947|PMID:28247907|KNApSAcK:C00021300|PMID:25171145 chebi_ontology owl:Class CHEBI:32989 biolink:NamedThing N(omega)-phosphohypotaurocyamine tmp52fbn6jp_chebi_relaxed.owl 2-(phosphonocarbamimidamido)ethanesulfinic acid|N(omega)-Phosphohypotaurocyamine|N-Phosphohypotaurocyamine 0 C3H10N3O5PS InChI=1S/C3H10N3O5PS/c4-3(6-12(7,8)9)5-1-2-13(10)11/h1-2H2,(H,10,11)(H5,4,5,6,7,8,9) ZGZSALVJNJADDS-UHFFFAOYSA-N 231.16848 231.00788 OS(=O)CCNC(=N)NP(O)(O)=O KEGG:C03624 CHEBI:12678|CHEBI:7332|CHEBI:21444 chebi_ontology owl:Class CHEBI:17102 biolink:NamedThing phosphoramide A compound in which one or more of the OH groups of phosphoric acid have been replaced with an amino or substituted amino group. The term is commonly confined to the phosphoric triamides, P(=O)(NR2)3, since replacement of one or two OH groups produces phosphoramidic acids: P(=O)(OH)(NR2)2 , P(=O)(OH)2(NR2). tmp52fbn6jp_chebi_relaxed.owl phosphamide|phosphamides|phosphoramides CHEBI:14827|CHEBI:26076|CHEBI:8162 chebi_ontology owl:Class CHEBI:70116 biolink:NamedThing cornusalterin H A tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,24-diene substituted by an oxo group at position 3 and a methoxy group at position 23 (the 23S stereoisomer). It has been isolated from the stem and stem barks of Cornus walteri. tmp52fbn6jp_chebi_relaxed.owl (13alpha,14beta,17alpha,20S,23S)-23-methoxylanosta-7,24-dien-3-one 0 C31H50O2 InChI=1S/C31H50O2/c1-20(2)18-22(33-9)19-21(3)23-12-16-31(8)25-10-11-26-28(4,5)27(32)14-15-29(26,6)24(25)13-17-30(23,31)7/h10,18,21-24,26H,11-17,19H2,1-9H3/t21-,22+,23-,24-,26-,29+,30-,31+/m0/s1 UDSUNACNDRCFFJ-HHYIDKTGSA-N 454.72750 454.38108 CO[C@@H](C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C)C=C(C)C PMID:21182258|Reaxys:21220902 chebi_ontology owl:Class CHEBI:4351 biolink:NamedThing Decoside tmp52fbn6jp_chebi_relaxed.owl Decogenin 3-O-alpha-L-oleandroside|Decoside 0 C30H42O9 InChI=1S/C30H42O9/c1-15-25(32)21(36-4)13-23(38-15)39-18-7-9-28(2)17(12-18)5-6-20-24(28)26(33)27(34)29(3)19(8-10-30(20,29)35)16-11-22(31)37-14-16/h11,15,17-21,23,25,32-33,35H,5-10,12-14H2,1-4H3/t15-,17+,18-,19+,20+,21-,23-,25-,28-,29-,30-/m0/s1 QKBSRWIVHXFMNA-OEKLXEDWSA-N 546.650 546.28288 CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4C3=C(O)C(=O)[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)O[C@@H](C)[C@@H]1O KEGG:C08860|KNApSAcK:C00003614|CAS:111508-63-5 chebi_ontology owl:Class CHEBI:51326 biolink:NamedThing vinylnaphthalene A vinylarene that is naphthalene substituted by a vinyl group at unspecified position. A "closed class". tmp52fbn6jp_chebi_relaxed.owl ethenylnaphthalene 0 C12H10 154.208 154.07825 chebi_ontology owl:Class CHEBI:70515 biolink:NamedThing 20(S)-tubotaiwine tmp52fbn6jp_chebi_relaxed.owl Dihydrocondylocarpine|Condyfolan-16-carboxylic acid, 2,16-didehydro-, methylester 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-STJTYLQHSA-N 324.41680 324.18378 [H][C@@]12CCN3CC[C@@]4(C(Nc5ccccc45)=C1C(=O)OC)[C@@]3([H])[C@H]2CC CAS:6711-69-9|PMID:21043460 chebi_ontology owl:Class CHEBI:38186 biolink:NamedThing isonicotinate A pyridinemonocarboxylate resulting from the deprotonation of the carboxy group of isonicotinic acid. tmp52fbn6jp_chebi_relaxed.owl pyridine-4-carboxylate|4-picolinate|4-pyridinecarboxylate|gamma-picolinate -1 C6H4NO2 InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)/p-1 TWBYWOBDOCUKOW-UHFFFAOYSA-M 122.104 122.02475 C(=O)(C=1C=CN=CC1)[O-] MetaCyc:CPD-13335 chebi_ontology owl:Class CHEBI:38181 biolink:NamedThing pyridinemonocarboxylate A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of a pyridinemonocarboxylic acid. A 'closed class'. tmp52fbn6jp_chebi_relaxed.owl pyridinemonocarboxylates chebi_ontology owl:Class CHEBI:78415 biolink:NamedThing trioxilin anion An anion of a trioxilin formed by deprotonation of the carboxylic acid moiety. tmp52fbn6jp_chebi_relaxed.owl trioxilin anions -1 C20H33O5 353.47360 353.23280 chebi_ontology owl:Class CHEBI:59835 biolink:NamedThing hydroxy fatty acid anion The conjugate base of any hydroxy fatty acid, formed by deprotonation of the carboxylic acid moiety. tmp52fbn6jp_chebi_relaxed.owl hydroxy fatty acid anions|OH-fatty acid anion|OH-FA anion|OH-FA-anions|OH-fatty acid anions chebi_ontology owl:Class CHEBI:169215 biolink:NamedThing Ssioriside tmp52fbn6jp_chebi_relaxed.owl 2-[4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol 0 C27H38O12 InChI=1S/C27H38O12/c1-34-19-7-14(8-20(35-2)24(19)31)5-16(11-28)17(12-38-27-26(33)23(30)18(29)13-39-27)6-15-9-21(36-3)25(32)22(10-15)37-4/h7-10,16-18,23,26-33H,5-6,11-13H2,1-4H3 UTPBCUCEDIRSFI-UHFFFAOYSA-N 554.589 554.23633 O(CC(C(CC1=CC(OC)=C(O)C(OC)=C1)CO)CC2=CC(OC)=C(O)C(OC)=C2)C3OCC(O)C(O)C3O HMDB:HMDB0038934 chebi_ontology owl:Class CHEBI:105480 biolink:NamedThing 4-phenyl-N-(2-pyridinyl)butanamide tmp52fbn6jp_chebi_relaxed.owl 0 C15H16N2O InChI=1S/C15H16N2O/c18-15(17-14-10-4-5-12-16-14)11-6-9-13-7-2-1-3-8-13/h1-5,7-8,10,12H,6,9,11H2,(H,16,17,18) BNDUSXZNAHWOMA-UHFFFAOYSA-N 240.301 240.12626 C1=CC=C(C=C1)CCCC(=O)NC2=CC=CC=N2 LINCS:LSM-16843 chebi_ontology owl:Class CHEBI:137907 biolink:NamedThing 2-hydroxy-17beta-estradiol 2-O-(beta-D-glucuronide) A steroid glucosiduronic acid that is 2-hydroxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 2. tmp52fbn6jp_chebi_relaxed.owl 2-hydroxy-17beta-estradiol 2-(beta-D-glucuronide)|(17beta)-3,17-dihydroxyestra-1,3,5(10)-trien-2-yl beta-D-glucopyranosiduronic acid|2-hydroxy-17beta-estradiol 2-glucuronide|2-hydroxy-17beta-estradiol 2-beta-glucuronide|2-hydroxyestradiol 2-glucuronide|3,17beta-dihydroxyestra-1,3,5(10)-trien-2-yl beta-D-glucopyranosiduronic acid|2-OHE2 2G 0 C24H32O9 InChI=1S/C24H32O9/c1-24-7-6-11-12(14(24)4-5-17(24)26)3-2-10-8-15(25)16(9-13(10)11)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8-9,11-12,14,17-21,23,25-29H,2-7H2,1H3,(H,30,31)/t11-,12+,14-,17-,18-,19-,20+,21-,23+,24-/m0/s1 JWRIQYSRJXLEHG-OBRRSLBQSA-N 464.506 464.20463 [C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=3[C@@]4([C@]([C@]5([C@@]([C@@H](O)CC5)(CC4)C)[H])(CCC3C=C2O)[H])[H])O)O)O)C(=O)O PMID:15472229|Reaxys:24400663 chebi_ontology owl:Class CHEBI:105788 biolink:NamedThing N-(3-chlorophenyl)-2-[1-(3,4-dimethylphenyl)-4-oxo-5-pyrazolo[3,4-d]pyrimidinyl]acetamide tmp52fbn6jp_chebi_relaxed.owl 0 C21H18ClN5O2 InChI=1S/C21H18ClN5O2/c1-13-6-7-17(8-14(13)2)27-20-18(10-24-27)21(29)26(12-23-20)11-19(28)25-16-5-3-4-15(22)9-16/h3-10,12H,11H2,1-2H3,(H,25,28) ZCWDKCQSVXFIKL-UHFFFAOYSA-N 407.854 407.11490 CC1=C(C=C(C=C1)N2C3=C(C=N2)C(=O)N(C=N3)CC(=O)NC4=CC(=CC=C4)Cl)C LINCS:LSM-17150 chebi_ontology owl:Class CHEBI:174577 biolink:NamedThing 1-Hydroxy-3,5-dimethoxy-2-prenylxanthone tmp52fbn6jp_chebi_relaxed.owl 1-hydroxy-3,5-dimethoxy-2-(3-methylbut-2-enyl)xanthen-9-one 0 C20H20O5 InChI=1S/C20H20O5/c1-11(2)8-9-12-15(24-4)10-16-17(18(12)21)19(22)13-6-5-7-14(23-3)20(13)25-16/h5-8,10,21H,9H2,1-4H3 ADQOAYRZNAECHD-UHFFFAOYSA-N 340.375 340.13107 O1C=2C(=C(O)C(CC=C(C)C)=C(OC)C2)C(=O)C3=C1C(OC)=CC=C3 HMDB:HMDB0041251|Chemspider:30777544 chebi_ontology owl:Class CHEBI:65726 biolink:NamedThing 12-O-deacetyltrichilin H A limonoid isolated from the ripe fruits of Melia azedarach. tmp52fbn6jp_chebi_relaxed.owl (1R,2R,3S,4R,4aR,6R,6aS,6bS,7aR,9R,9aR,10R,11aR,11bS,14S)-2,3-bis(acetyloxy)-9-(furan-3-yl)-1,6,10-trihydroxy-4,6a,9a-trimethyl-11-oxotetradecahydro-1H-4,11b-(methanooxymethano)naphtho[1',2':6,7]indeno[1,7a-b]oxiren-14-yl 2-methylpropanoate 0 C34H44O13 InChI=1S/C34H44O13/c1-14(2)28(41)46-29-30(5)19-11-20(37)32(7)24(33(19,13-43-29)26(40)23(44-15(3)35)27(30)45-16(4)36)22(38)25(39)31(6)18(17-8-9-42-12-17)10-21-34(31,32)47-21/h8-9,12,14,18-21,23-27,29,37,39-40H,10-11,13H2,1-7H3/t18-,19-,20+,21+,23+,24-,25-,26-,27+,29-,30+,31+,32+,33-,34+/m0/s1 NVFHKAJEEUUJEX-PJZTXCKQSA-N 660.70540 660.27819 [H][C@@]12C[C@@H](c3ccoc3)[C@]3(C)[C@@H](O)C(=O)[C@@]4([H])[C@@](C)([C@H](O)C[C@@]5([H])[C@@]6(C)[C@@H](OC[C@@]45[C@@H](O)[C@@H](OC(C)=O)[C@H]6OC(C)=O)OC(=O)C(C)C)[C@@]13O2 Reaxys:10233641|PMID:16205005 chebi_ontology owl:Class CHEBI:32955 biolink:NamedThing epoxide Any cyclic ether in which the oxygen atom forms part of a 3-membered ring. tmp52fbn6jp_chebi_relaxed.owl Olefin oxide|epoxides|an epoxide|Alkene oxide|Epoxide 0 C2OR4 40.02080 39.99491 [*]C1([*])OC1([*])[*] KEGG:C00722|Wikipedia:Epoxide|PMID:10891060 CHEBI:13828|CHEBI:23930|CHEBI:4812 chebi_ontology owl:Class CHEBI:123444 biolink:NamedThing 1-(4-chlorophenyl)-6-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thio]-2H-pyrazolo[3,4-d]pyrimidin-4-one tmp52fbn6jp_chebi_relaxed.owl 0 C22H18ClN5O2S InChI=1S/C22H18ClN5O2S/c23-15-7-9-16(10-8-15)28-20-17(12-24-28)21(30)26-22(25-20)31-13-19(29)27-11-3-5-14-4-1-2-6-18(14)27/h1-2,4,6-10,12,24H,3,5,11,13H2 XORMCTHDSXXHCH-UHFFFAOYSA-N 451.930 451.08697 C1CC2=CC=CC=C2N(C1)C(=O)CSC3=NC(=O)C4=CNN(C4=N3)C5=CC=C(C=C5)Cl LINCS:LSM-34886 chebi_ontology owl:Class CHEBI:126725 biolink:NamedThing [(1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1'-propyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol tmp52fbn6jp_chebi_relaxed.owl 0 C28H35N3O4 InChI=1S/C28H35N3O4/c1-3-10-30-11-8-28(9-12-30)17-31(15-19-4-7-24-25(13-19)35-18-34-24)23(16-32)27-26(28)21-6-5-20(33-2)14-22(21)29-27/h4-7,13-14,23,29,32H,3,8-12,15-18H2,1-2H3/t23-/m1/s1 GANGKNOBYWVQPF-HSZRJFAPSA-N 477.596 477.26276 CCCN1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC6=C(C=C5)OCO6 LINCS:LSM-38288 chebi_ontology owl:Class CHEBI:130073 biolink:NamedThing 5,20-diHEPE An icosanoid that is (6E,8Z,11Z,14Z,17Z)-icosapentaenoic acid substituted at positions 5 and 20 by hydroxy groups. tmp52fbn6jp_chebi_relaxed.owl (6E,8Z,11Z,14Z,17Z)-5,20-dihydroxyicosa-6,8,11,14,17-pentaenoic acid|5,20-DHEPE|5,20-dihydroxy-(6E,8Z,11Z,14Z,17Z)-icosapentaenoic acid|(6E,8Z,11Z,14Z,17Z)-5,20-dihydroxyicosapentaenoic acid 0 C20H30O4 InChI=1S/C20H30O4/c21-18-13-11-9-7-5-3-1-2-4-6-8-10-12-15-19(22)16-14-17-20(23)24/h2-5,8-12,15,19,21-22H,1,6-7,13-14,16-18H2,(H,23,24)/b4-2-,5-3-,10-8-,11-9-,15-12+ YKIUQPPQZSVUED-OBYDOTQASA-N 334.451 334.21441 C(\CCO)=C\C/C=C\C/C=C\C\C=C/C=C/C(CCCC(=O)O)O PMID:9675028 chebi_ontology owl:Class CHEBI:134362 biolink:NamedThing homoallylic alcohol An aliphatic alcohol where the hydroxy carbon is beta to a double bond. tmp52fbn6jp_chebi_relaxed.owl homoallylic alcohols 0 C4HOR7 65.050 65.00274 C(=C(*)*)(C(C(O)(*)*)(*)*)* chebi_ontology owl:Class CHEBI:162177 biolink:NamedThing Pro-Cys-Ala tmp52fbn6jp_chebi_relaxed.owl (2S)-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulanylpropanoyl]amino]propanoic acid 0 C11H19N3O4S InChI=1S/C11H19N3O4S/c1-6(11(17)18)13-10(16)8(5-19)14-9(15)7-3-2-4-12-7/h6-8,12,19H,2-5H2,1H3,(H,13,16)(H,14,15)(H,17,18)/t6-,7-,8-/m0/s1 FKKHDBFNOLCYQM-FXQIFTODSA-N 289.350 289.10963 SC[C@H](NC(=O)[C@H]1NCCC1)C(=O)N[C@@H](C)C(O)=O chebi_ontology owl:Class CHEBI:91179 biolink:NamedThing indolmycin(1+) An organic cation obtained by protonation at position 3 in the oxazole ring of indolmycin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). tmp52fbn6jp_chebi_relaxed.owl indolmycin|indolmycin cation +1 C14H16N3O2 InChI=1S/C14H15N3O2/c1-8(12-13(18)17-14(15-2)19-12)10-7-16-11-6-4-3-5-9(10)11/h3-8,12,16H,1-2H3,(H,15,17,18)/p+1/t8-,12+/m1/s1 GNTVWGDQPXCYBV-PELKAZGASA-O 258.296 258.12370 C12=CC=CC=C1C(=CN2)[C@@H](C)[C@]3(C([NH+]=C(O3)NC)=O)[H] MetaCyc:CPD0-920 chebi_ontology owl:Class CHEBI:83297 biolink:NamedThing 4-dodecyl-2,6-dimethylmorpholine A member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a dodecyl group. The configuration at positions 2 and 6 is unknown or unspecified. tmp52fbn6jp_chebi_relaxed.owl 4-dodecyl-2,6-dimethylmorpholine|(2Xi,6Xi)-2,6-dimethyl-4-dodecylmorpholine|N-dodecyl-2,6-dimethylmorpholine|2,6-dimethyl-4-dodecylmorpholine 0 C18H37NO InChI=1S/C18H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-17(2)20-18(3)16-19/h17-18H,4-16H2,1-3H3 SBUKOHLFHYSZNG-UHFFFAOYSA-N 283.49250 283.28751 CCCCCCCCCCCCN1CC(C)OC(C)C1 PPDB:1128|CAS:1704-28-5|Reaxys:123296 CHEBI:83369 chebi_ontology owl:Class CHEBI:143549 biolink:NamedThing O-decanoyl-L-serine residue An L-alpha-amino-acid residue that is an L-serine residue in which the alcoholic hydroxy group has been acylated with a decanoyl group. tmp52fbn6jp_chebi_relaxed.owl O-caprinoyl-L-serine residue|O-decanoyl-L-serine residue 0 C13H23NO3 241.327 241.16779 C(CCCCCCCCC)(OC[C@@H](C(*)=O)N*)=O PMID:23847595 chebi_ontology owl:Class CHEBI:177286 biolink:NamedThing O-fatty acyl-L-serine residue tmp52fbn6jp_chebi_relaxed.owl O-fatty acyl-L-serine residue 0 C4H4NO3R 114.080 114.01912 *-N[C@@H](COC([*])=O)C(-*)=O PMID:18443287 chebi_ontology owl:Class CHEBI:1060 biolink:NamedThing 2-dehydro-3-deoxy-D-arabinonic acid A 2-oxo monocarboxylic acid that is 2-oxopentanoic acid which is substituted at positions 4 and 5 by hydroxy groups (the 4S-enantiomer). tmp52fbn6jp_chebi_relaxed.owl 2-Dehydro-3-deoxy-D-xylonate|(4S)-4,5-dihydroxy-2-oxopentanoic acid|2-Dehydro-3-deoxy-D-pentonate|2-Dehydro-3-deoxy-D-arabinonate|(4S)-4,5-Dihydroxy-2-oxopentanoate 0 C5H8O5 InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/t3-/m0/s1 UQIGQRSJIKIPKZ-VKHMYHEASA-N 148.11402 148.03717 OC[C@@H](O)CC(=O)C(O)=O KEGG:C03826|Beilstein:1704607 chebi_ontology owl:Class CHEBI:35970 biolink:NamedThing 4-hydroxy monocarboxylic acid A hydroxy monocarboxylic acid which has a hydroxy group located gamma to the carboxy group. tmp52fbn6jp_chebi_relaxed.owl 4-hydroxy monocarboxylic acids|gamma-hydroxy monocarboxylic acid|gamma-hydroxy monocarboxylic acids chebi_ontology owl:Class CHEBI:103047 biolink:NamedThing N-[(1S,3S,4aS,9aR)-3-[2-(cyclopentylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C24H32N2O5 InChI=1S/C24H32N2O5/c27-13-21-23-19(11-17(30-21)12-22(28)25-15-6-1-2-7-15)18-10-16(8-9-20(18)31-23)26-24(29)14-4-3-5-14/h8-10,14-15,17,19,21,23,27H,1-7,11-13H2,(H,25,28)(H,26,29)/t17-,19-,21-,23+/m0/s1 MOMUNQNAFOIKEQ-RAKJYXHLSA-N 428.522 428.23112 C1CCC(C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCC5 LINCS:LSM-14393 chebi_ontology owl:Class CHEBI:179769 biolink:NamedThing PS(17:1(9Z)/19:0) tmp52fbn6jp_chebi_relaxed.owl (2S)-2-amino-3-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid 0 C42H80NO10P InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h16,18,38-39H,3-15,17,19-37,43H2,1-2H3,(H,46,47)(H,48,49)/b18-16-/t38-,39+/m1/s1 VPZURWXHWJUSBH-KLGVPFMTSA-N 790.073 789.55198 P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC)(OC[C@H](N)C(O)=O)(O)=O LIPID_MAPS_instance:LMGP03010264 chebi_ontology owl:Class CHEBI:145682 biolink:NamedThing 6-hydroxydeoxybrevianamide E tmp52fbn6jp_chebi_relaxed.owl 6-hydroxydeoxybrevianamide E 0 C21H25N3O3 InChI=1S/C21H25N3O3/c1-4-21(2,3)18-14(13-8-7-12(25)10-15(13)22-18)11-16-20(27)24-9-5-6-17(24)19(26)23-16/h4,7-8,10,16-17,22,25H,1,5-6,9,11H2,2-3H3,(H,23,26)/t16-,17-/m0/s1 DHOZDQLRUFUUQZ-IRXDYDNUSA-N 367.449 367.18959 N12C([C@@H](NC([C@@]1(CCC2)[H])=O)CC3=C(NC4=C3C=CC(=C4)O)C(C=C)(C)C)=O PMID:20722388|PMID:22140281 chebi_ontology owl:Class CHEBI:29362 biolink:NamedThing ethylene group tmp52fbn6jp_chebi_relaxed.owl -CH2-CH2-|ethano|ethane-1,2-diyl|ethylene 0 C2H4 28.05316 28.03130 C(C*)* chebi_ontology owl:Class CHEBI:33471 biolink:NamedThing hydrocarbylene group A bivalent group formed by removing two hydrogen atoms from a hydrocarbon, the free valencies of which are not engaged in a double bond. tmp52fbn6jp_chebi_relaxed.owl hydrocarbylene groups|hydrocarbylene group|groupe hydrocarbylene|grupos hidrocarbileno|grupo hidrocarbileno chebi_ontology owl:Class CHEBI:78303 biolink:NamedThing aclacinomycin S zwitterion A zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin S. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). tmp52fbn6jp_chebi_relaxed.owl aclacinomycin S|(1R,2R,4S)-2-ethyl-2,7-dihydroxy-1-(methoxycarbonyl)-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-3-(dimethylazaniumyl)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracen-5-olate 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)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC PMID:15078101|MetaCyc:CPD-15765 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). tmp52fbn6jp_chebi_relaxed.owl zwitteriones|compuestos zwitterionicos|zwitterions|zwitterionic compounds|zwitterion|compose zwitterionique chebi_ontology owl:Class CHEBI:6859 biolink:NamedThing Methyl oxalate tmp52fbn6jp_chebi_relaxed.owl Methyl oxalate 0 C4H6O4 InChI=1S/C4H6O4/c1-7-3(5)4(6)8-2/h1-2H3 LOMVENUNSWAXEN-UHFFFAOYSA-N 118.088 118.02661 COC(=O)C(=O)OC CAS:553-90-2|KEGG:C10900 chebi_ontology owl:Class CHEBI:131927 biolink:NamedThing dicarboxylic acids and O-substituted derivatives A class of carbonyl compound encompassing dicarboxylic acids and any derivatives obtained by substitution of either one or both of the carboxy hydrogens. tmp52fbn6jp_chebi_relaxed.owl dicarboxylic acids and derivatives chebi_ontology owl:Class CHEBI:102485 biolink:NamedThing 5-carboxy-2'-deoxyuridine A nucleoside analogue that is 2'-deoxyuridine in which the hydrogen at position 5 on the uracil ring is replaced by a carboxy group. tmp52fbn6jp_chebi_relaxed.owl 5-carboxy-2'-deoxyuridine|2'-Deoxy-5-carboxyuridine 0 C10H12N2O7 InChI=1S/C10H12N2O7/c13-3-6-5(14)1-7(19-6)12-2-4(9(16)17)8(15)11-10(12)18/h2,5-7,13-14H,1,3H2,(H,16,17)(H,11,15,18)/t5-,6+,7+/m0/s1 GAGYTXTVUMXAOC-RRKCRQDMSA-N 272.212 272.06445 [C@@H]1(N2C(NC(=O)C(=C2)C(=O)O)=O)O[C@H](CO)[C@H](C1)O PMID:22817898|PMID:110152|PMID:6116773|CAS:14599-46-3|Reaxys:433778|HMDB:HMDB0060774|PMID:14565347|PMID:6048518|PMID:28691 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. tmp52fbn6jp_chebi_relaxed.owl aromatic carboxylic acids CHEBI:2830|CHEBI:13817|CHEBI:13821 chebi_ontology owl:Class CHEBI:92731 biolink:NamedThing 2-[[4-(5-chloro-2-methoxyanilino)-6-(1-piperidinyl)-1,3,5-triazin-2-yl]amino]ethanol tmp52fbn6jp_chebi_relaxed.owl 0 C17H23ClN6O2 InChI=1S/C17H23ClN6O2/c1-26-14-6-5-12(18)11-13(14)20-16-21-15(19-7-10-25)22-17(23-16)24-8-3-2-4-9-24/h5-6,11,25H,2-4,7-10H2,1H3,(H2,19,20,21,22,23) ZMPSLQHVIXWVTO-UHFFFAOYSA-N 378.857 378.15710 COC1=C(C=C(C=C1)Cl)NC2=NC(=NC(=N2)N3CCCCC3)NCCO LINCS:LSM-2920 chebi_ontology owl:Class CHEBI:167372 biolink:NamedThing 8,9-Dehydrothymol methyl ether tmp52fbn6jp_chebi_relaxed.owl 2-methoxy-4-methyl-1-prop-1-en-2-ylbenzene 0 C11H14O InChI=1S/C11H14O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h5-7H,1H2,2-4H3 LDQHURFLDDRWGZ-UHFFFAOYSA-N 162.232 162.10447 O(C1=C(C=CC(=C1)C)C(C)=C)C Chemspider:35766291 chebi_ontology owl:Class CHEBI:78742 biolink:NamedThing prunetin 4'-O-glucoside A glycosyloxyisoflavone that is the 4'-O-beta-D-glucoside of prunetin. tmp52fbn6jp_chebi_relaxed.owl prunitrin|4-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-3-yl)phenyl beta-D-glucopyranoside|5,4'-dihydroxy-7-methoxyisoflavone 4'-O-beta-D-glucoside|prunetrin|4'-(beta-D-glucosyloxy)- 5-hydroxy-7-methoxyisoflavone|prunetin 4'-O-glucoside 0 C22H22O10 InChI=1S/C22H22O10/c1-29-12-6-14(24)17-15(7-12)30-9-13(18(17)25)10-2-4-11(5-3-10)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1 OFUWGCQDMVDLIR-RECXWPGBSA-N 446.40410 446.12130 COc1cc(O)c2c(c1)occ(-c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1)c2=O PMID:21262337 chebi_ontology owl:Class CHEBI:140356 biolink:NamedThing 7-methoxyisoflavones Any methoxyisoflavone that has a methoxy group at the 7-position of the isoflavone moiety. tmp52fbn6jp_chebi_relaxed.owl a 7-methoxyisoflavone 0 C16H3O3R9 243.194 243.00822 C12=C(C(=C(C(=C2C(C(=C(O1)*)C3=C(C(=C(C(=C3*)*)*)*)*)=O)*)*)OC)* chebi_ontology owl:Class CHEBI:73839 biolink:NamedThing D-Leu-D-Leu A dipeptide formed from two D-leucine residues. tmp52fbn6jp_chebi_relaxed.owl D-leucyl-D-leucine 0 C12H24N2O3 InChI=1S/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t9-,10-/m1/s1 LCPYQJIKPJDLLB-NXEZZACHSA-N 244.33060 244.17869 CC(C)C[C@@H](N)C(=O)N[C@H](CC(C)C)C(O)=O Reaxys:1727878 chebi_ontology owl:Class CHEBI:129346 biolink:NamedThing (6R,7R,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-(1-oxo-2-pyridin-4-ylethyl)-1,4-diazabicyclo[4.2.0]octan-2-one tmp52fbn6jp_chebi_relaxed.owl 0 C20H20BrN3O3 InChI=1S/C20H20BrN3O3/c21-15-3-1-14(2-4-15)20-16-10-23(11-19(27)24(16)17(20)12-25)18(26)9-13-5-7-22-8-6-13/h1-8,16-17,20,25H,9-12H2/t16-,17+,20+/m0/s1 OJCJNUJOIVBJQI-SQGPQFPESA-N 430.295 429.06880 C1[C@H]2[C@H]([C@H](N2C(=O)CN1C(=O)CC3=CC=NC=C3)CO)C4=CC=C(C=C4)Br LINCS:LSM-40897 chebi_ontology owl:Class CHEBI:160526 biolink:NamedThing Met-Arg-Val tmp52fbn6jp_chebi_relaxed.owl (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid 0 C16H32N6O4S InChI=1S/C16H32N6O4S/c1-9(2)12(15(25)26)22-14(24)11(5-4-7-20-16(18)19)21-13(23)10(17)6-8-27-3/h9-12H,4-8,17H2,1-3H3,(H,21,23)(H,22,24)(H,25,26)(H4,18,19,20)/t10-,11-,12-/m0/s1 MDXAULHWGWETHF-SRVKXCTJSA-N 404.530 404.22057 S(CC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(O)=O)C chebi_ontology owl:Class CHEBI:161171 biolink:NamedThing Met-Tyr-Cys tmp52fbn6jp_chebi_relaxed.owl (2R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulanylpropanoic acid 0 C17H25N3O5S2 InChI=1S/C17H25N3O5S2/c1-27-7-6-12(18)15(22)19-13(8-10-2-4-11(21)5-3-10)16(23)20-14(9-26)17(24)25/h2-5,12-14,21,26H,6-9,18H2,1H3,(H,19,22)(H,20,23)(H,24,25)/t12-,13-,14-/m0/s1 YJNDFEWPGLNLNH-IHRRRGAJSA-N 415.520 415.12356 S(CC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CS)C(O)=O)C Chemspider:9445002 chebi_ontology owl:Class CHEBI:126841 biolink:NamedThing 4-[4-[(6S,7S,8S)-8-(hydroxymethyl)-2-oxo-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile tmp52fbn6jp_chebi_relaxed.owl 0 C23H23N3O3 InChI=1S/C23H23N3O3/c1-2-21(28)25-12-19-23(20(14-27)26(19)22(29)13-25)18-9-7-17(8-10-18)16-5-3-15(11-24)4-6-16/h3-10,19-20,23,27H,2,12-14H2,1H3/t19-,20-,23+/m1/s1 DEKGAOOYVBFWKT-VIZSFHNOSA-N 389.448 389.17394 CCC(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N LINCS:LSM-38404 chebi_ontology owl:Class CHEBI:74259 biolink:NamedThing (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoyl-CoA(4-) A polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoyl-CoA. tmp52fbn6jp_chebi_relaxed.owl (17Z,20Z,23Z,26Z,29Z)-dotriacontapentanoyl-coenzyme A(4-)|3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}|(17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoyl-CoA|17cis,20cis,23cis,26cis,29cis-dotriacontapentanoyl-CoA(4-)|C32:5(omega-3)-CoA(4-) -4 C53H84N7O17P3S InChI=1S/C53H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,40-42,46-48,52,63-64H,4,7,10,13,16,19-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t42-,46-,47-,48+,52-/m1/s1 UOHRTBRFHCUNEG-VDFNWWPHSA-J 1216.25700 1215.48792 CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC(=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:77330 biolink:NamedThing polyunsaturated fatty acyl-CoA(4-) An acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of any acyl-CoA where the fatty acyl chain contains 2 or more carbon to carbon double bonds; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl polyunsaturated fatty acyl-CoA|PUFA-CoA(4-) -4 C22H31N7O17P3SR 790.507 790.07100 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_ontology owl:Class CHEBI:65982 biolink:NamedThing guangsangon K A member of the class of polyphenols consisting of a methylcyclohexene ring attached to a 2,4-dihydroxyphenyl, 2,4-dihydroxybenzoyl and dihydroflavonol moieties at positions 5'', 4'' and 3'' respectively. Regarded biogenetically as a Diels-Alder adduct, it is isolated from the stem barks of Morus macroura and exhibits antioxidant activity. tmp52fbn6jp_chebi_relaxed.owl (2R,3R)-2-{3-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-4H-chromen-4-one 0 C35H30O11 InChI=1S/C35H30O11/c1-15-10-23(19-5-2-16(36)12-26(19)40)29(31(42)20-6-3-17(37)13-27(20)41)24(11-15)30-25(39)9-8-22(32(30)43)35-34(45)33(44)21-7-4-18(38)14-28(21)46-35/h2-9,11-14,23-24,29,34-41,43,45H,10H2,1H3/t23-,24-,29-,34+,35-/m1/s1 XFBBWTUEALDZHM-IZJPYPARSA-N 626.60610 626.17881 CC1=C[C@H]([C@@H]([C@H](C1)c1ccc(O)cc1O)C(=O)c1ccc(O)cc1O)c1c(O)ccc([C@H]2Oc3cc(O)ccc3C(=O)[C@@H]2O)c1O PMID:15467233|Reaxys:9891559 chebi_ontology owl:Class CHEBI:29242 biolink:NamedThing arsenite(1-) An arsenite ion resulting from the removal of a proton from one of the hydroxy groups of arsenous acid. tmp52fbn6jp_chebi_relaxed.owl arsenite|dihydrogen arsenite|dihydroxidooxidoarsenate(1-)|H2AsO3(-)|[AsO(OH)2](-) -1 AsH2O3 InChI=1S/AsH2O3/c2-1(3)4/h2-3H/q-1 AQLMHYSWFMLWBS-UHFFFAOYSA-N 124.93568 124.92254 O[As](O)[O-] chebi_ontology owl:Class CHEBI:22633 biolink:NamedThing arsenite ion An arsenic oxoanion resulting from the removal of one or more protons from arsenous acid. tmp52fbn6jp_chebi_relaxed.owl arsenite ions|arsenite anions chebi_ontology owl:Class CHEBI:127467 biolink:NamedThing N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide tmp52fbn6jp_chebi_relaxed.owl 0 C35H47F3N4O7S InChI=1S/C35H47F3N4O7S/c1-22-18-42(23(2)21-43)34(44)30-17-29(40-50(45,46)33-25(4)39-49-26(33)5)14-15-31(30)48-24(3)9-7-8-16-47-32(22)20-41(6)19-27-10-12-28(13-11-27)35(36,37)38/h10-15,17,22-24,32,40,43H,7-9,16,18-21H2,1-6H3/t22-,23-,24-,32+/m1/s1 CBAAPWVHONFTKW-RICRHEPGSA-N 724.833 724.31176 C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F LINCS:LSM-39025 chebi_ontology owl:Class CHEBI:134191 biolink:NamedThing 20-oxo-5-O-beta-mycaminosyltylactone A macrolide antibiotic that is 20-oxotylactone having a beta-D-mycaminosyl residue attached at position 5. tmp52fbn6jp_chebi_relaxed.owl Deepoxycirramycin A1|23-Deoxy-5-O-mycaminosyltylonolide|23-Deoxy-5-O-beta-mycaminosyltylonolide|(4R,5S,6S,7R,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranoside 0 C31H51NO9 InChI=1S/C31H51NO9/c1-9-25-19(4)14-17(2)10-11-23(34)18(3)15-22(12-13-33)30(20(5)24(35)16-26(36)40-25)41-31-29(38)27(32(7)8)28(37)21(6)39-31/h10-11,13-14,18-22,24-25,27-31,35,37-38H,9,12,15-16H2,1-8H3/b11-10+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1 FERSDKADYZRIAA-CQGKBTLCSA-N 581.739 581.35638 [C@@H]1([C@H](C[C@H](C(C=CC(=C[C@@H]([C@H](OC(C[C@H]([C@@H]1C)O)=O)CC)C)C)=O)C)CC=O)O[C@H]2[C@H](O)[C@H]([C@@H]([C@H](O2)C)O)N(C)C MetaCyc:CPD-15945|Reaxys:6457636|CAS:50507-46-5|Patent:US4334019|PMID:2817858|KEGG:C20760 chebi_ontology owl:Class CHEBI:25105 biolink:NamedThing macrolide antibiotic A macrocyclic lactone with a ring of twelve or more members which exhibits antibiotic activity. tmp52fbn6jp_chebi_relaxed.owl Makrolidantibiotika|macrolide antibiotics chebi_ontology owl:Class CHEBI:107013 biolink:NamedThing 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-methyl-2-phenylacetamide tmp52fbn6jp_chebi_relaxed.owl 0 C31H45N3O7S InChI=1S/C31H45N3O7S/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-42(5,38)39)14-15-28(27)41-24(3)11-9-10-16-40-29(22)20-33(4)30(36)17-25-12-7-6-8-13-25/h6-8,12-15,18,22-24,29,32,35H,9-11,16-17,19-21H2,1-5H3/t22-,23+,24+,29+/m1/s1 VOOFHSDUWYITSP-MSCBGTKOSA-N 603.772 603.29782 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)CC3=CC=CC=C3 LINCS:LSM-18367 chebi_ontology owl:Class CHEBI:94906 biolink:NamedThing N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-thiophenesulfonamide tmp52fbn6jp_chebi_relaxed.owl 0 C27H31Cl2N3O5S2 InChI=1S/C27H31Cl2N3O5S2/c1-17-13-32(18(2)16-33)27(34)20-6-4-7-23(30-39(35,36)25-8-5-11-38-25)26(20)37-24(17)15-31(3)14-19-9-10-21(28)22(29)12-19/h4-12,17-18,24,30,33H,13-16H2,1-3H3/t17-,18-,24-/m1/s1 IMPBBHMDJCWLCX-QZTZHPFYSA-N 612.591 611.10822 C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=CS3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO LINCS:LSM-6125 chebi_ontology owl:Class CHEBI:51446 biolink:NamedThing organic divalent group tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:33247 biolink:NamedThing organic group Any substituent group or skeleton containing carbon. tmp52fbn6jp_chebi_relaxed.owl organic groups chebi_ontology owl:Class CHEBI:97392 biolink:NamedThing N-[(2S,3S)-4-[[(2R)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-methoxy-3-methylbutyl]-N-methylpyrazine-2-carboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C22H32N4O5S InChI=1S/C22H32N4O5S/c1-16-6-8-19(9-7-16)32(29,30)26(18(3)15-27)13-17(2)21(31-5)14-25(4)22(28)20-12-23-10-11-24-20/h6-12,17-18,21,27H,13-15H2,1-5H3/t17-,18+,21+/m0/s1 SBBAPVWHPDIFCH-WAOWUJCRSA-N 464.580 464.20934 CC1=CC=C(C=C1)S(=O)(=O)N(C[C@H](C)[C@@H](CN(C)C(=O)C2=NC=CN=C2)OC)[C@H](C)CO LINCS:LSM-8771 chebi_ontology owl:Class CHEBI:50468 biolink:NamedThing pyrrolidin-2-ylmethylamine tmp52fbn6jp_chebi_relaxed.owl 2-pyrrolidinemethanamine|1-pyrrolidin-2-ylmethanamine 0 C5H12N2 InChI=1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2 AUKXFNABVHIUAC-UHFFFAOYSA-N 100.16226 100.10005 NCC1CCCN1 CAS:57734-57-3|Gmelin:325442 chebi_ontology owl:Class CHEBI:115304 biolink:NamedThing 1-[(4R,7S,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 tmp52fbn6jp_chebi_relaxed.owl 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-/m0/s1 CIVNAWRIQAGZDO-RHGYRFJNSA-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-26761 chebi_ontology owl:Class CHEBI:7549 biolink:NamedThing N(gamma)-nitro-L-arginine methyl ester An alpha-amino acid ester that is the methyl ester of N(gamma)-nitro-L-arginine. tmp52fbn6jp_chebi_relaxed.owl methyl N(gamma)-nitro-L-argininate|Ngamma-Nitro-L-arginine methyl ester|N(G)-Nitro-L-arginine methyl ester|methyl N(5)-(N-nitrocarbamimidoyl)-L-ornithinate|N(G)-Nitroarginine methyl ester|N-Nitroarginine methyl ester|L-NAME|NG-Nitroarginine methyl ester|N(5)-(Imino(nitroamino)methyl)-L-ornithine methyl ester|Arg(NO2)-OMe 0 C7H15N5O4 InChI=1S/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/t5-/m0/s1 KCWZGJVSDFYRIX-YFKPBYRVSA-N 233.225 233.11240 [C@@H](CCCNC(N[N+](=O)[O-])=N)(N)C(OC)=O PMID:26747502|PMID:26836124|PMID:26593708|PMID:26698393|PMID:26852741|PMID:26519026|PMID:26619941|PMID:26753696|Reaxys:1714622|PMID:26888719|PMID:26774228|PMID:26606650|PMID:20304164|PMID:26551598|KEGG:C04337|CAS:50903-99-6|PMID:26510967 chebi_ontology owl:Class CHEBI:46874 biolink:NamedThing alpha-amino acid ester The amino acid ester derivative obtained the formal condensation of an alpha-amino acid with an alcohol. tmp52fbn6jp_chebi_relaxed.owl alpha-amino acid esters|alpha-Amino acid ester 0 C2H3NO2R2 73.051 73.01638 NC([*])C(=O)O[*] KEGG:C03317 CHEBI:22441|CHEBI:10209|CHEBI:13239 chebi_ontology owl:Class CHEBI:161924 biolink:NamedThing Gln-Arg-Met tmp52fbn6jp_chebi_relaxed.owl (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylsulanylbutanoic acid 0 C16H31N7O5S InChI=1S/C16H31N7O5S/c1-29-8-6-11(15(27)28)23-14(26)10(3-2-7-21-16(19)20)22-13(25)9(17)4-5-12(18)24/h9-11H,2-8,17H2,1H3,(H2,18,24)(H,22,25)(H,23,26)(H,27,28)(H4,19,20,21)/t9-,10-,11-/m0/s1 KJRXLVZYJJLUCV-DCAQKATOSA-N 433.530 433.21074 S(CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)N)CCCN=C(N)N)C(O)=O)C chebi_ontology owl:Class CHEBI:140313 biolink:NamedThing (16S,17S)-epoxy-(4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoate A docosanoid anion that is the conjugate base of (16S,17S)-epoxy-(4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl (16S,17S)-epoxydocosahexaenoate|(16S,17S)-epoxy-DHA(1-)|(16S,17S)-epoxyprotectin(1-)|(4Z,7Z,10Z,12E,14E)-15-{(2S,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}pentadeca-4,7,10,12,14-pentaenoate -1 C22H29O3 InChI=1S/C22H30O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,10-15,18,20-21H,2,4,9,16-17,19H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,12-10+,13-11-,14-3-,18-15+/t20-,21-/m0/s1 XLYRHVKBJYDBOS-JTFGAIIUSA-M 341.465 341.21222 C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\C=C\[C@H]1[C@H](C/C=C\CC)O1 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. tmp52fbn6jp_chebi_relaxed.owl docosanoid anions chebi_ontology owl:Class CHEBI:111663 biolink:NamedThing 3-cyclohexyl-1-[[(2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea tmp52fbn6jp_chebi_relaxed.owl 0 C26H42N4O4 InChI=1S/C26H42N4O4/c1-18-15-30(19(2)17-31)25(32)14-20-13-22(28(3)4)11-12-23(20)34-24(18)16-29(5)26(33)27-21-9-7-6-8-10-21/h11-13,18-19,21,24,31H,6-10,14-17H2,1-5H3,(H,27,33)/t18-,19-,24+/m0/s1 NUQLUNTVVQHOLK-AXHZCLLHSA-N 474.637 474.32061 C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO LINCS:LSM-23077 chebi_ontology owl:Class CHEBI:171514 biolink:NamedThing TG(19:0/14:0/a-15:0)[rac] tmp52fbn6jp_chebi_relaxed.owl [(2S)-3-(12-methyltetradecanoyloxy)-2-tetradecanoyloxypropyl] nonadecanoate 0 C51H98O6 InChI=1S/C51H98O6/c1-5-8-10-12-14-16-18-19-20-21-22-24-25-30-34-38-42-49(52)55-45-48(57-51(54)44-40-36-32-26-23-17-15-13-11-9-6-2)46-56-50(53)43-39-35-31-28-27-29-33-37-41-47(4)7-3/h47-48H,5-46H2,1-4H3/t47?,48-/m0/s1 UOOKMDGNHYRJFI-HOMNMMCZSA-N 807.339 806.73634 O([C@H](COC(=O)CCCCCCCCCCC(CC)C)COC(=O)CCCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCC Chemspider:74873882|HMDB:HMDB0110002 chebi_ontology owl:Class CHEBI:66591 biolink:NamedThing longipedumin A A lignan isolated from the roots and stems of Kadsura longipedunculata and has been shown to exhibit inhibitory activity against HIV-1 protease. tmp52fbn6jp_chebi_relaxed.owl (6R,7R,8R)-1-hydroxy-2,3,13-trimethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl (2E)-3-phenylprop-2-enoate 0 C31H32O8 InChI=1S/C31H32O8/c1-17-13-20-14-22(34-3)29(35-4)27(33)25(20)26-21(15-23-30(31(26)36-5)38-16-37-23)28(18(17)2)39-24(32)12-11-19-9-7-6-8-10-19/h6-12,14-15,17-18,28,33H,13,16H2,1-5H3/b12-11+/t17-,18-,28-/m1/s1 MWCNCFCBBXKOCI-CMTGZUNTSA-N 532.58100 532.20972 COc1cc2C[C@@H](C)[C@@H](C)[C@@H](OC(=O)\C=C\c3ccccc3)c3cc4OCOc4c(OC)c3-c2c(O)c1OC PMID:16394567 chebi_ontology owl:Class CHEBI:36545 biolink:NamedThing sialohexaosylceramide A ganglioside in which the oligosaccharide portion is composed of a hexasaccharide, to which one or more sialic acid residues are attached. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:28892 biolink:NamedThing ganglioside A molecule composed of a glycosphingolipid (ceramide and oligosaccharide) with one or more sialic acids linked on the sugar chain. tmp52fbn6jp_chebi_relaxed.owl sialoglycosphingolipids|gangliosides|Ganglioside LIPID_MAPS_class:LMSP0601|PMID:2088646|PMID:16158191|Wikipedia:Ganglioside|KEGG:C01808 CHEBI:26669|CHEBI:36525|CHEBI:5274 chebi_ontology owl:Class CHEBI:140527 biolink:NamedThing 1,2-dihexanoyl-3-oleoyl-sn-glycerol The S-enantiomer of 1,2-dihexanoyl-3-oleoylglycerol. tmp52fbn6jp_chebi_relaxed.owl 1,2-dihexanoyl-3-(9Z-octadecenoyl)-sn-glycerol 0 C33H60O6 InChI=1S/C33H60O6/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-24-26-32(35)38-29-30(39-33(36)27-23-9-6-3)28-37-31(34)25-22-8-5-2/h15-16,30H,4-14,17-29H2,1-3H3/b16-15-/t30-/m1/s1 GECPZXRQQXVFDC-PPFYFSGOSA-N 552.827 552.43899 C(OC(CCCCC)=O)[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCC)=O chebi_ontology owl:Class CHEBI:70596 biolink:NamedThing Penasin C tmp52fbn6jp_chebi_relaxed.owl (2S,3S,4S)-4-Amino-2-[(7Z)-15-methyl-7-tetracosen-1-yl]tetrahydro-3-furanol 0 C29H57NO2 InChI=1S/C29H57NO2/c1-3-4-5-6-13-16-19-22-26(2)23-20-17-14-11-9-7-8-10-12-15-18-21-24-28-29(31)27(30)25-32-28/h7-8,26-29,31H,3-6,9-25,30H2,1-2H3/b8-7-/t26?,27-,28-,29-/m0/s1 LHALRBGIUJQKFL-YKFISKPESA-N 451.76840 451.43893 CCCCCCCCCC(C)CCCCCC\C=C/CCCCCC[C@@H]1OC[C@H](N)[C@@H]1O PMID:20949915 chebi_ontology owl:Class CHEBI:35381 biolink:NamedThing monosaccharide Parent monosaccharides are polyhydroxy aldehydes H[CH(OH)]nC(=O)H or polyhydroxy ketones H-[CHOH]n-C(=O)[CHOH]m-H with three or more carbon atoms. The generic term 'monosaccharide' (as opposed to oligosaccharide or polysaccharide) denotes a single unit, without glycosidic connection to other such units. It includes aldoses, dialdoses, aldoketoses, ketoses and diketoses, as well as deoxy sugars, provided that the parent compound has a (potential) carbonyl group. tmp52fbn6jp_chebi_relaxed.owl monosaccharides|Monosacharid|monosacaridos|Monosaccharid|monosacarido|Monosaccharide KEGG:C06698 CHEBI:25407|CHEBI:6984 chebi_ontology owl:Class CHEBI:64516 biolink:NamedThing phosphatidylcholine 34:2 A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 34 carbons in total with 2 double bonds. tmp52fbn6jp_chebi_relaxed.owl PC 34:2|PC(34:2)|phosphatidylcholine(34:2)|GPCho(34:2) 0 C42H80NO8P 757.562134 757.56216 [H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O PMID:19347970 chebi_ontology owl:Class CHEBI:94433 biolink:NamedThing 1-(2-methyl-5-nitro-1-imidazolyl)-2-propanol tmp52fbn6jp_chebi_relaxed.owl flagentyl|seknidazol|secnidazol 0 C7H11N3O3 InChI=1S/C7H11N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,11H,4H2,1-2H3 KPQZUUQMTUIKBP-UHFFFAOYSA-N 185.181 185.08004 CC1=NC=C(N1CC(C)O)[N+](=O)[O-] CAS:3366-95-8|LINCS:LSM-5131|Drug_Central:2427 chebi_ontology owl:Class CHEBI:152580 biolink:NamedThing (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-Acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid tmp52fbn6jp_chebi_relaxed.owl GlcNAc(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA(b1-4)a-GlcNAc|2-acetamido-2-deoxy-alpha-D-gluco-hexopyranosyl-(1->4)-beta-D-gluco-hexopyranosyluronic acid-(1->4)-2-acetamido-2-deoxy-alpha-D-gluco-hexopyranosyl-(1->4)-beta-D-gluco-hexopyranosyluronic acid-(1->4)-2-acetamido-2-deoxy-alpha-D-gluco-hexopyranose|WURCS=2.0/2,5,4/[a2122h-1a_1-5_2*NCC/3=O][a2122A-1b_1-5]/1-2-1-2-1/a4-b1_b4-c1_c4-d1_d4-e1 0 C36H57N3O28 InChI=1S/C36H57N3O28/c1-7(43)37-13-18(48)24(11(5-41)59-32(13)58)62-35-22(52)21(51)27(29(66-35)31(56)57)65-34-15(39-9(3)45)19(49)25(12(6-42)61-34)63-36-23(53)20(50)26(28(67-36)30(54)55)64-33-14(38-8(2)44)17(47)16(46)10(4-40)60-33/h10-29,32-36,40-42,46-53,58H,4-6H2,1-3H3,(H,37,43)(H,38,44)(H,39,45)(H,54,55)(H,56,57)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29+,32+,33-,34-,35-,36-/m1/s1 LIVPDIBHXARCFI-XEEGADELSA-N 979.845 979.31286 O1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2C(O)=O)O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]3CO)O)[C@H](NC(=O)C)[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]5NC(=O)C)CO)[C@H](O)[C@H]4O)C(O)=O)[C@H]1CO GlyGen:G62881MD|GlyTouCan:G62881MD chebi_ontology owl:Class CHEBI:83901 biolink:NamedThing N-(2-hydroxybehenoyl)-(3-O-sulfo-D-galactosyl)sphingosine(1-) An N-acyl-(3-O-sulfo-D-galactosyl)sphingosine(1-) obtained by deprotonation of the sulfo group of N-(2-hydroxybehenoyl)-(3-O-sulfo-D-galactosyl)sphingosine; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl (2S,3R,4E)-3-hydroxy-2-[(2-hydroxydocosanoyl)amino]octadec-4-en-1-yl 3-O-sulfonato-D-galactopyranoside|3-O-sulfo-D-galactosyl-N-(2-hydroxydocosanoyl)sphing-4-enine|N-(2-hydroxy-docosanoyl)-(3-O-sulfo-D-galactosyl)-sphing-4-enine|2-OH-C22 galactosylceramide sulfate -1 C46H88NO12S InChI=1S/C46H89NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-40(50)45(53)47-38(39(49)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2)37-57-46-43(52)44(59-60(54,55)56)42(51)41(36-48)58-46/h32,34,38-44,46,48-52H,3-31,33,35-37H2,1-2H3,(H,47,53)(H,54,55,56)/p-1/b34-32+/t38-,39+,40?,41+,42-,43+,44-,46?/m0/s1 SONRUZAYRBQUDC-TXPLRHQBSA-M 879.25600 878.60327 CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC chebi_ontology owl:Class CHEBI:83875 biolink:NamedThing N-acyl-(3-O-sulfo-D-galactosyl)sphingosine(1-) A sulfohexosyl ceramide(1-) obtained by deprotonation of the sulfo group of any N-acyl-(3-O-sulfo-D-galactosyl)sphingosine; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl (3O-sulfo-D-galactosyl)-N-acylsphing-4-enine(1-)|D-galactosylceramide sulfate(1-)|N-acyl-(3O-sulfo-D-galactosyl)-sphing-4-enine|(3O-sulfo-D-galactosyl)-N-acylsphingosine(1-)|N-acyl-(3-O-sulfo-D-galactosyl)sphing-4-enine(1-) -1 C25H45NO11SR 567.692 567.27133 CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)NC([*])=O chebi_ontology owl:Class CHEBI:174024 biolink:NamedThing 3-(Carboxymethyl)-3-hydroxypentanedioic acid tmp52fbn6jp_chebi_relaxed.owl 3-(carboxymethyl)-3-hydroxypentanedioic acid 0 C7H10O7 InChI=1S/C7H10O7/c8-4(9)1-7(14,2-5(10)11)3-6(12)13/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13) CQOIYSASVHVTBU-UHFFFAOYSA-N 206.150 206.04265 OC(CC(O)=O)(CC(O)=O)CC(O)=O HMDB:HMDB0059932|Chemspider:21076 chebi_ontology owl:Class CHEBI:146596 biolink:NamedThing Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc6S A Delta(4)-beta-D-Glcp-(1->3)-D-GalpNAc6S in which the carbon bearing the anomeric hydroxy group has beta- configuration. tmp52fbn6jp_chebi_relaxed.owl WURCS=2.0/2,2,1/[a2112h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a21EEA-1a_1-5_2*OSO/3=O/3=O]/1-2/a3-b1|(2R,3R,4R)-2-[(2R,3R,4R,5R,6R)-3-Acetamido-2,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid|2-acetamido-2-deoxy-6-O-sulfo-3-O-(2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranose 0 C14H21NO18S2 InChI=1S/C14H21NO18S2/c1-3(16)15-5-9(6(17)4(30-13(5)22)2-29-34(23,24)25)31-14-11(33-35(26,27)28)8(19)7(18)10(32-14)12(20)21/h4-6,8-9,11,13-14,17-19,22H,2H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)(H,26,27,28)/t4-,5-,6+,8+,9-,11-,13-,14-/m1/s1 HZYBOVULEFNGST-DUMRFVASSA-N 555.430 555.02001 O1[C@@H]([C@H](O)[C@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@@H](NC(=O)C)[C@@H]1O)COS(O)(=O)=O GlyTouCan:G01986HE|GlyGen:G01986HE chebi_ontology owl:Class CHEBI:147996 biolink:NamedThing Delta(4)-beta-D-GlcpA2S-(1->3)-D-GalpNAc6S An oligosaccharide sulfate that is 2-acetamido-2-deoxy-6-O-sulfo-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-O-sulfo-alpha-L-threo-hex-4-enopyranuronoxyl derivative. tmp52fbn6jp_chebi_relaxed.owl 2-acetamido-2-deoxy-6-O-sulfo-3-O-(2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl)-D-galactopyranose|(2R,3R,4R)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid|WURCS=2.0/2,2,1/[a2112h-1x_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a21EEA-1a_1-5_2*OSO/3=O/3=O]/1-2/a3-b1 0 C14H21NO18S2 InChI=1S/C14H21NO18S2/c1-3(16)15-5-9(6(17)4(30-13(5)22)2-29-34(23,24)25)31-14-11(33-35(26,27)28)8(19)7(18)10(32-14)12(20)21/h4-6,8-9,11,13-14,17-19,22H,2H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)(H,26,27,28)/t4-,5-,6+,8+,9-,11-,13?,14-/m1/s1 HZYBOVULEFNGST-WJPOMHRESA-N 555.430 555.02001 O1[C@@H]([C@H](O)[C@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@@H](NC(=O)C)C1O)COS(O)(=O)=O GlyTouCan:G18838XN|GlyGen:G18838XN chebi_ontology owl:Class CHEBI:137412 biolink:NamedThing cholesteryl (11Z,14Z,17Z)-icosatrienoate A cholesteryl ester obtained by formal condensation of the carboxy group of (11Z,14Z,17Z)-icosatrienoic acid with the 3-hydroxy group of cholesterol. tmp52fbn6jp_chebi_relaxed.owl CE(20:3(11Z,14Z,17Z))|(11Z,14Z,17Z-eicosatrienoyl)-cholesterol|(11Z,14Z,17Z)-icosatrienoyl cholesterol|(3beta)-cholest-5-en-3-yl (11Z,14Z,17Z)-icosa-11,14,17-trienoate 0 C47H78O2 InChI=1S/C47H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h8-9,11-12,14-15,28,37-38,40-44H,7,10,13,16-27,29-36H2,1-6H3/b9-8-,12-11-,15-14-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1 ARRNWLFGLUXSFU-AWELCHRJSA-N 675.123 674.60018 C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)OC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C chebi_ontology owl:Class CHEBI:138331 biolink:NamedThing cholesteryl icosatrienoate tmp52fbn6jp_chebi_relaxed.owl CE(20:3) 0 C47H78O2 413.657 674.60018 C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)OC(=O)*)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C chebi_ontology owl:Class CHEBI:40496 biolink:NamedThing (2S,4S,5S)-5-[((2S)-2-{(3R)-3-benzyl-4-[(4-methylpiperazin-1-yl)carbonyl]-2-oxopiperazin-1-yl}hexanoyl)amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-isopropylhexanamide tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:46919 biolink:NamedThing N-carbamoylpiperazine tmp52fbn6jp_chebi_relaxed.owl N-carbamoylpiperazines chebi_ontology owl:Class CHEBI:140512 biolink:NamedThing beta-D-Glcp-(1->3)-[alpha-L-Rhap-(1->4)]-beta-D-GalpNAcO[CH2]5NH2 A branched trisaccharide derivative consisting of a disaccharide unit of beta-D-glucose and N-acetyl-beta-D-galactosamine residues linked (1->3), to the N-acetylgalactosamine residue of which is also linked (1->4) an alpha-L-rhamnosyl residue, the whole linked glycosidically to a 5-aminopentyl group. tmp52fbn6jp_chebi_relaxed.owl Glcbeta1-3(Rhaalpha1-4)GalNAcO[CH2]5NH2|Rhaalpha1-4(Glcbeta1-3)GalNAcO[CH2]5NH2|5-aminopentyl alpha-L-rhamnosyl-(1->4)-[beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosaminide|5-aminopentyl beta-D-glucopyranosyl-(1->3)-[alpha-L-rhamnopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-galactopyranoside|beta-D-Glc-(1->3)-[alpha-L-Rha-(1->4)]-beta-D-GalNAcO[CH2]5NH2|alpha-L-Rha-(1->4)-[beta-D-Glc-(1->3)]-beta-D-GalNAcO[CH2]5NH2|5-aminopentyl 6-deoxy-alpha-L-mannopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactopyranoside|5-aminopentyl beta-D-glucosyl-(1->3)-[alpha-L-rhamnosyl-(1->4)]-N-acetyl-beta-D-galactosaminide 0 C25H46N2O15 InChI=1S/C25H46N2O15/c1-10-15(31)17(33)19(35)24(38-10)41-21-13(9-29)40-23(37-7-5-3-4-6-26)14(27-11(2)30)22(21)42-25-20(36)18(34)16(32)12(8-28)39-25/h10,12-25,28-29,31-36H,3-9,26H2,1-2H3,(H,27,30)/t10-,12+,13+,14+,15-,16+,17+,18-,19+,20+,21-,22+,23+,24-,25-/m0/s1 IAXYECKVUWDSQO-YXHYTEQOSA-N 614.638 614.28982 O([C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)CO)OCCCCCN)NC(C)=O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O PMID:29333751 chebi_ontology owl:Class CHEBI:63571 biolink:NamedThing trisaccharide derivative An oligosaccharide derivative that is formally obtained from a trisaccharide. tmp52fbn6jp_chebi_relaxed.owl trisaccharide derivatives chebi_ontology owl:Class CHEBI:152100 biolink:NamedThing N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,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-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide tmp52fbn6jp_chebi_relaxed.owl WURCS=2.0/4,7,6/[a2112h-1a_1-5_2*NCC/3=O][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-2-3-2-3-2-4/a3-b1_a6-c1_c4-d1_d3-e1_e3-f1_f2-g1|6-deoxy-alpha-L-galacto-hexopyranosyl-(1->2)-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-alpha-D-galacto-hexopyranose|Fuc(a1-2)Gal(b1-3)GlcNAc(b1-3)Gal(b1-4)GlcNAc(b1-6)[Gal(b1-3)]a-GalNAc 0 C48H81N3O35 InChI=1S/C48H81N3O35/c1-11-24(60)31(67)34(70)45(75-11)86-41-33(69)26(62)16(6-53)80-48(41)84-39-23(51-14(4)59)44(77-17(7-54)27(39)63)85-40-28(64)18(8-55)79-47(36(40)72)82-37-19(9-56)81-43(21(30(37)66)49-12(2)57)74-10-20-29(65)38(22(42(73)76-20)50-13(3)58)83-46-35(71)32(68)25(61)15(5-52)78-46/h11,15-48,52-56,60-73H,5-10H2,1-4H3,(H,49,57)(H,50,58)(H,51,59)/t11-,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-/m0/s1 PHVJJONBPPRCSF-BTSYNSPWSA-N 1260.162 1259.46506 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)OC[C@H]3O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O)O[C@@H]([C@@H]1O)CO)[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[C@@H]7O[C@H]([C@@H](O)[C@@H](O)[C@@H]7O)C)CO)[C@H]5NC(=O)C)CO GlyTouCan:G60067UC|GlyGen:G60067UC chebi_ontology owl:Class CHEBI:160645 biolink:NamedThing Asp-Ile-His tmp52fbn6jp_chebi_relaxed.owl (3S)-3-amino-4-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid 0 C16H25N5O6 InChI=1S/C16H25N5O6/c1-3-8(2)13(21-14(24)10(17)5-12(22)23)15(25)20-11(16(26)27)4-9-6-18-7-19-9/h6-8,10-11,13H,3-5,17H2,1-2H3,(H,18,19)(H,20,25)(H,21,24)(H,22,23)(H,26,27)/t8-,10-,11-,13-/m0/s1 MFTVXYMXSAQZNL-DJFWLOJKSA-N 383.405 383.18048 O=C(N[C@@H](CC=1NC=NC1)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)[C@H](CC)C chebi_ontology owl:Class CHEBI:64719 biolink:NamedThing L-argininiumyl(2+) group The organic cationic group formed from L-argininium(2+); the major structure at pH 7.3 of the L-arginyl group, formed by protonation of both the guanidino and alpha-amino groups. tmp52fbn6jp_chebi_relaxed.owl L-arginyl group|(2S)-5-{[amino(iminio)methyl]amino}-2-azaniumylpentanoyl|(2S)-5-{[amino(iminio)methyl]amino}-2-ammoniopentanoyl|L-arginyl group (+2) +2 C6H15N4O 159.20950 159.12459 O=C(*)[C@@H]([NH3+])CCCNC(=[NH2+])N chebi_ontology owl:Class CHEBI:64769 biolink:NamedThing organic cationic group A cationic group that contains carbon. tmp52fbn6jp_chebi_relaxed.owl organic cationic groups chebi_ontology owl:Class CHEBI:48898 biolink:NamedThing oxadiazane tmp52fbn6jp_chebi_relaxed.owl oxadiazanes chebi_ontology owl:Class CHEBI:38104 biolink:NamedThing oxacycle Any organic heterocyclic compound containing at least one ring oxygen atom. tmp52fbn6jp_chebi_relaxed.owl oxacycles|heterocyclic organooxygen compounds|organooxygen heterocyclic compounds PMID:17134300 chebi_ontology owl:Class CHEBI:42591 biolink:NamedThing 2-(3-{[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl}-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl phosphate tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:8198 biolink:NamedThing trans-piceid A stilbenoid that is trans-resveratrol substituted at position 3 by a beta-D-glucosyl residue. tmp52fbn6jp_chebi_relaxed.owl trans-resveratrol 3-beta-D-glucoside|trans-resveratrol 3-O-beta-D-glucoside|Piceid|3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl beta-D-glucopyranoside|3,4,5-Trihydroxystilbene-3-beta-monoglucoside|trans-resveratrol 3-beta-glucoside|Polydatin|3,4',5-trihydroxystilbene-3-beta-D-glucoside 0 C20H22O8 InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 HSTZMXCBWJGKHG-CUYWLFDKSA-N 390.38390 390.13147 OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C\c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O DrugBank:DB11263|LINCS:LSM-43202|PMID:23742076|PMID:23646479|PMID:24020412|PMID:23945645|PMID:23637874|PMID:23833942|CAS:27208-80-6|PMID:23566471|PMID:24138806|PMID:24305800|LIPID_MAPS_instance:LMPK13090012|PMID:23862567|PMID:23788185|PMID:23431240|PMID:23980421|PMID:22956122|Drug_Central:4613|Wikipedia:Piceid|HMDB:HMDB0030564|PMID:24262561|PMID:23342161|KEGG:C10275|PMID:23137955|KNApSAcK:C00002896|Reaxys:54837|PMID:23499836|PMID:23241098 chebi_ontology owl:Class CHEBI:105667 biolink:NamedThing 2-[(2-hydroxy-1-naphthalenyl)methyl-methylamino]-N-[4-(4-morpholinyl)phenyl]acetamide tmp52fbn6jp_chebi_relaxed.owl 0 C24H27N3O3 InChI=1S/C24H27N3O3/c1-26(16-22-21-5-3-2-4-18(21)6-11-23(22)28)17-24(29)25-19-7-9-20(10-8-19)27-12-14-30-15-13-27/h2-11,28H,12-17H2,1H3,(H,25,29) DXKUZRNURNZDIK-UHFFFAOYSA-N 405.490 405.20524 CN(CC1=C(C=CC2=CC=CC=C21)O)CC(=O)NC3=CC=C(C=C3)N4CCOCC4 LINCS:LSM-17030 chebi_ontology owl:Class CHEBI:183765 biolink:NamedThing dodecanohydrazide tmp52fbn6jp_chebi_relaxed.owl dodecanehydrazide 0 C12H26N2O InChI=1S/C12H26N2O/c1-2-3-4-5-6-7-8-9-10-11-12(15)14-13/h2-11,13H2,1H3,(H,14,15) YTQHSQQSLTYMSL-UHFFFAOYSA-N 214.353 214.20451 O=C(NN)CCCCCCCCCCC Chemspider:190391 chebi_ontology owl:Class CHEBI:35363 biolink:NamedThing carbohydrazide A hydrazide consisting of hydrazine carrying one or more carboacyl groups. tmp52fbn6jp_chebi_relaxed.owl carbohydrazides 0 CN2OR4 56.024 56.00106 N(C(*)=O)(N(*)*)* chebi_ontology owl:Class CHEBI:35790 biolink:NamedThing oxazole An azole based on a five-membered heterocyclic aromatic skeleton containing one N and one O atom. tmp52fbn6jp_chebi_relaxed.owl oxazole|oxazoles chebi_ontology owl:Class CHEBI:132565 biolink:NamedThing phosphatidic acid 16:0 A phosphatidic acid in which the two acyl groups contain a total of 16 carbons and no double bonds. tmp52fbn6jp_chebi_relaxed.owl Phosphatidic acid(16:0)|PA 16:0|PA(16:0) 0 C19H37O8P 424.466 424.22260 O(C(*)=O)C(COC(=O)*)COP(=O)(O)O chebi_ontology owl:Class CHEBI:16337 biolink:NamedThing phosphatidic acid A derivative of glycerol in which one hydroxy group, commonly but not necessarily primary, is esterified with phosphoric acid and the other two are esterified with fatty acids. tmp52fbn6jp_chebi_relaxed.owl Phosphatidate|Phosphatidic acid|3-sn-Phosphatidate|phosphatidic acids|1,2-Diacyl-sn-glycerol 3-phosphate 0 C5H7O8PR2 226.07800 225.98785 OP(O)(=O)OCC(COC([*])=O)OC([*])=O KEGG:C00416 CHEBI:8122|CHEBI:26023|CHEBI:14795 chebi_ontology owl:Class CHEBI:52213 biolink:NamedThing beta-beta-diporphyrin A compound consisting of a porphyrin ring bonded via one of its pyrrole groups to a pyrrole group on a second porphyrin ring. tmp52fbn6jp_chebi_relaxed.owl beta-beta-biporphyrins|beta-beta diporphyrins|beta-beta-linked porphyrins|beta-beta-linked porphyrin|beta-beta biporphyrin chebi_ontology owl:Class CHEBI:52212 biolink:NamedThing diporphyrin A compound containing two porphyrin rings. tmp52fbn6jp_chebi_relaxed.owl diporphyrins|biporphyrin|biporphyrins chebi_ontology owl:Class CHEBI:73974 biolink:NamedThing 13,14-dihydro-15-oxo-20-carboxy-PGF2alpha A member of the class of prostaglandins Falpha that is 15-oxo-prostaglandin F2alpha in which the methyl group has been oxidised to the corresponding carboxylic acid and in which the double bond at positions 13-14 has been reduced to a single bond. tmp52fbn6jp_chebi_relaxed.owl (5Z,9alpha,11alpha)-9,11-dihydroxy-15-oxoprost-5-ene-1,20-dioic acid|19-carboxy-13,14-dihydro-20-nor-15-oxoprostaglandin F2alpha|19-carboxy-13,14-dihydro-20-nor-15-oxo-PGF2alpha 0 C20H32O7 InChI=1S/C20H32O7/c21-14(7-5-6-10-20(26)27)11-12-16-15(17(22)13-18(16)23)8-3-1-2-4-9-19(24)25/h1,3,15-18,22-23H,2,4-13H2,(H,24,25)(H,26,27)/b3-1-/t15-,16-,17+,18-/m1/s1 ZOMSIHPATHBPLP-WBIFQALJSA-N 384.46390 384.21480 O[C@@H]1C[C@H](O)[C@H](C\C=C/CCCC(O)=O)[C@H]1CCC(=O)CCCCC(O)=O chebi_ontology owl:Class CHEBI:36145 biolink:NamedThing oxo dicarboxylic acid Any dicarboxylic acid carrying one or more oxo groups. tmp52fbn6jp_chebi_relaxed.owl oxo dicarboxylic acids chebi_ontology owl:Class CHEBI:164219 biolink:NamedThing Thr-Ser-Glu tmp52fbn6jp_chebi_relaxed.owl (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid 0 C12H21N3O8 InChI=1S/C12H21N3O8/c1-5(17)9(13)11(21)15-7(4-16)10(20)14-6(12(22)23)2-3-8(18)19/h5-7,9,16-17H,2-4,13H2,1H3,(H,14,20)(H,15,21)(H,18,19)(H,22,23)/t5-,6+,7+,9+/m1/s1 XHWCDRUPDNSDAZ-XKBZYTNZSA-N 335.313 335.13286 O[C@@H]([C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCC(O)=O)C(O)=O)CO)C chebi_ontology owl:Class CHEBI:119450 biolink:NamedThing LSM-30899 tmp52fbn6jp_chebi_relaxed.owl 0 C31H36N2O5 InChI=1S/C31H36N2O5/c1-21-16-33(22(2)19-34)30(35)28-11-7-6-10-27(28)26-9-5-4-8-25(26)20-38-29(21)18-32(3)17-23-12-14-24(15-13-23)31(36)37/h4-15,21-22,29,34H,16-20H2,1-3H3,(H,36,37)/t21-,22-,29-/m0/s1 QLSXNEUKVNJNBQ-SYZUXVNWSA-N 516.629 516.26242 C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO LINCS:LSM-30899 chebi_ontology owl:Class CHEBI:97082 biolink:NamedThing (2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-6-oxo-N-(2-pyridin-4-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C27H30N4O4 InChI=1S/C27H30N4O4/c1-35-23-7-3-2-5-19(23)15-31-25-20(16-30-22(25)6-4-8-24(30)33)21(17-32)26(31)27(34)29-14-11-18-9-12-28-13-10-18/h2-10,12-13,20-21,25-26,32H,11,14-17H2,1H3,(H,29,34)/t20-,21-,25+,26-/m0/s1 SNUVNVMLNYTLKH-MSNAGZIKSA-N 474.553 474.22671 COC1=CC=CC=C1CN2[C@@H]3[C@@H](CN4C3=CC=CC4=O)[C@@H]([C@H]2C(=O)NCCC5=CC=NC=C5)CO LINCS:LSM-8461 chebi_ontology owl:Class CHEBI:158739 biolink:NamedThing Arg-Arg-Ile tmp52fbn6jp_chebi_relaxed.owl (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid 0 C18H37N9O4 InChI=1S/C18H37N9O4/c1-3-10(2)13(16(30)31)27-15(29)12(7-5-9-25-18(22)23)26-14(28)11(19)6-4-8-24-17(20)21/h10-13H,3-9,19H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)(H4,20,21,24)(H4,22,23,25)/t10-,11-,12-,13-/m0/s1 BHSYMWWMVRPCPA-CYDGBPFRSA-N 443.553 443.29685 O=C(N[C@@H]([C@H](CC)C)C(O)=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)CCCN=C(N)N chebi_ontology owl:Class CHEBI:92158 biolink:NamedThing N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]-1,3-benzothiazol-2-amine tmp52fbn6jp_chebi_relaxed.owl 0 C22H27N3OS InChI=1S/C22H27N3OS/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24) KUBONGDXTUOOLM-UHFFFAOYSA-N 381.536 381.18748 C1CCN(CC1)CC2=CC(=CC=C2)OCCCNC3=NC4=CC=CC=C4S3 LINCS:LSM-2182 chebi_ontology owl:Class CHEBI:104951 biolink:NamedThing 2-[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenyl-3-pyrazolyl]acetic acid ethyl ester tmp52fbn6jp_chebi_relaxed.owl 0 C22H23N3O3 InChI=1S/C22H23N3O3/c1-4-28-21(26)15-20-19(14-16-10-12-17(13-11-16)24(2)3)22(27)25(23-20)18-8-6-5-7-9-18/h5-14H,4,15H2,1-3H3 QQKRCQSFGQFOBF-UHFFFAOYSA-N 377.437 377.17394 CCOC(=O)CC1=NN(C(=O)C1=CC2=CC=C(C=C2)N(C)C)C3=CC=CC=C3 LINCS:LSM-16314 chebi_ontology owl:Class CHEBI:183816 biolink:NamedThing Cholesteryl laurate tmp52fbn6jp_chebi_relaxed.owl [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate 0 C39H68O2 InChI=1S/C39H68O2/c1-7-8-9-10-11-12-13-14-15-19-37(40)41-32-24-26-38(5)31(28-32)20-21-33-35-23-22-34(30(4)18-16-17-29(2)3)39(35,6)27-25-36(33)38/h20,29-30,32-36H,7-19,21-28H2,1-6H3/t30-,32+,33+,34-,35+,36+,38+,39-/m1/s1 RMLFYKFCGMSLTB-ZBDFTZOCSA-N 568.971 568.52193 O([C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)C(=O)CCCCCCCCCCC CAS:1908-11-8|LIPID_MAPS_instance:LMST01020001|HMDB:HMDB0002262|Chemspider:92314 chebi_ontology owl:Class CHEBI:101607 biolink:NamedThing N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(1-oxo-2-pyridin-4-ylethyl)amino]ethyl]-3-oxanyl]cyclobutanecarboxamide tmp52fbn6jp_chebi_relaxed.owl 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-/m1/s1 CZXCLXHYAUMTPI-KZNAEPCWSA-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-12970 chebi_ontology owl:Class CHEBI:67514 biolink:NamedThing Minfiensine-N(4)-oxide tmp52fbn6jp_chebi_relaxed.owl [(1R,9S,11S,12E)-12-Ethylidene-14-oxido-8,14-diazapentacyclo[9.5.2.0[1,9].0[2,7].0[9,14]]octadeca-2,4,6,17-tetraen-18-yl]methanol 0 C19H22N2O2 InChI=1S/C19H22N2O2/c1-2-13-11-21(23)8-7-18-9-14(12-22)15(13)10-19(18,21)20-17-6-4-3-5-16(17)18/h2-6,9,15,20,22H,7-8,10-12H2,1H3/b13-2-/t15-,18+,19-,21?/m0/s1 JAEYVIULIFERFK-DUWYZNKASA-N 310.39020 310.16813 [H][C@]12C[C@@]34Nc5ccccc5[C@@]3(CC[N+]4([O-])C\C1=C\C)C=C2CO PMID:21425787 chebi_ontology owl:Class CHEBI:48513 biolink:NamedThing carbazoles tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:65909 biolink:NamedThing forskoditerpenoside E A diterpene glycoside that is labd-14-en-11-one substituted by beta-acetoxy group at position 6, an epoxy group between positions 8 and 13 and a beta-D-glucopyranosyloxy group at position 1 (the 1alpha stereoisomer). Isolated from the whole plant of Coleus forskohlii, it shows relaxative effects on isolated guinea pig tracheal spirals in vitro. tmp52fbn6jp_chebi_relaxed.owl 6beta-acetoxy-8,13-epoxy-labd-14-en-11-one-1alpha-O-beta-D-glucopyranoside|(3R,4aR,6R,6aS,10S,10aS,10bR)-10-(beta-D-glucopyranosyloxy)-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-6-yl acetate 0 C28H44O10 InChI=1S/C28H44O10/c1-8-26(5)11-15(31)22-27(6,38-26)12-16(35-14(2)30)23-25(3,4)10-9-18(28(22,23)7)37-24-21(34)20(33)19(32)17(13-29)36-24/h8,16-24,29,32-34H,1,9-13H2,2-7H3/t16-,17-,18+,19-,20+,21-,22+,23+,24+,26+,27-,28-/m1/s1 ZBNOVDLAFYUSJT-KHGPFLBYSA-N 540.64300 540.29345 [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CCC(C)(C)[C@]2([H])[C@@H](C[C@@]3(C)O[C@](C)(CC(=O)[C@]3([H])[C@@]12C)C=C)OC(C)=O PMID:18175974|Reaxys:15762062 chebi_ontology owl:Class CHEBI:36770 biolink:NamedThing labdane diterpenoid Any diterpenoid with a labdane skeleton. tmp52fbn6jp_chebi_relaxed.owl labdanes|labdane diterpenoids chebi_ontology owl:Class CHEBI:1182 biolink:NamedThing 2-Ketoepimanool tmp52fbn6jp_chebi_relaxed.owl 2-Ketoepimanool 0 C20H32O2 InChI=1S/C20H32O2/c1-7-19(5,22)11-10-16-14(2)8-9-17-18(3,4)12-15(21)13-20(16,17)6/h7,16-17,22H,1-2,8-13H2,3-6H3/t16-,17-,19+,20+/m0/s1 UPIJHQOLJKUYGG-RAUXBKROSA-N 304.468 304.24023 C[C@](O)(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CC(=O)C[C@]12C)C=C KNApSAcK:C00003449|KEGG:C09124|CAS:86561-13-9 chebi_ontology owl:Class CHEBI:111634 biolink:NamedThing N-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-1-methyl-4-imidazolesulfonamide tmp52fbn6jp_chebi_relaxed.owl 0 C24H35N5O5S InChI=1S/C24H35N5O5S/c1-16-10-29(17(2)14-30)24(31)20-9-19(26-35(32,33)23-13-28(4)15-25-23)7-8-21(20)34-22(16)12-27(3)11-18-5-6-18/h7-9,13,15-18,22,26,30H,5-6,10-12,14H2,1-4H3/t16-,17-,22+/m0/s1 KTPUHGRRTQXBGV-PNLZDCPESA-N 505.632 505.23589 C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H]1CN(C)CC4CC4)[C@@H](C)CO LINCS:LSM-23048 chebi_ontology owl:Class CHEBI:95085 biolink:NamedThing (5-bromo-3-pyridinyl)-[4-(1-pyrrolidinyl)-1-piperidinyl]methanone tmp52fbn6jp_chebi_relaxed.owl 0 C15H20BrN3O InChI=1S/C15H20BrN3O/c16-13-9-12(10-17-11-13)15(20)19-7-3-14(4-8-19)18-5-1-2-6-18/h9-11,14H,1-8H2 CQERVFFAOOUFEQ-UHFFFAOYSA-N 338.243 337.07898 C1CCN(C1)C2CCN(CC2)C(=O)C3=CC(=CN=C3)Br LINCS:LSM-6337 chebi_ontology owl:Class CHEBI:30907 biolink:NamedThing 4-fumarylacetoacetic acid tmp52fbn6jp_chebi_relaxed.owl Fumarylacetoacetone|4-Fumarylacetoacetic acid|(2E)-4,6-dioxooct-2-enedioic acid 0 C8H8O6 InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1+ GACSIVHAIFQKTC-OWOJBTEDSA-N 200.14552 200.03209 OC(=O)CC(=O)CC(=O)\C=C\C(O)=O KEGG:C01061|KNApSAcK:C00007599|Beilstein:1726101|CAS:28613-33-4 CHEBI:20369|CHEBI:1830 chebi_ontology owl:Class CHEBI:77845 biolink:NamedThing 7-aminocholesterol A 3beta-sterol that is cholesterol substituted at position 7 by an amino group. tmp52fbn6jp_chebi_relaxed.owl (3beta)-7-Aminocholest-5-en-3-ol|7-aminocholest-5-en-3beta-ol 0 C27H47NO InChI=1S/C27H47NO/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(29)15-19(26)16-24(25)28/h16-18,20-25,29H,6-15,28H2,1-5H3/t18-,20+,21-,22+,23+,24?,25+,26+,27-/m1/s1 WLHQSAYHIOPMMJ-UOQFGJKXSA-N 401.66820 401.36577 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(N)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C PMID:7896083|Reaxys:9165538|PMID:8056288|CAS:156856-03-0|PMID:22129104 chebi_ontology owl:Class CHEBI:35348 biolink:NamedThing 3beta-sterol A sterol in which the hydroxy group at position 3 has beta- configuration. tmp52fbn6jp_chebi_relaxed.owl 3beta-sterols|3beta-hydroxysteroids 0 C19H31OR 275.450 275.23749 C12C(C3C(C(CC3)*)(C)CC1)CCC4C2(CC[C@@H](C4)O)C CHEBI:13609|CHEBI:20248|CHEBI:1725|CHEBI:1726 chebi_ontology owl:Class CHEBI:143495 biolink:NamedThing 5-({4-[4-(3-hydroxy-2,4,5-trimethyl-6-oxocyclohexa-1,4-dien-1-yl)-2-methylbutoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione tmp52fbn6jp_chebi_relaxed.owl 0 C24H29NO5S InChI=1S/C24H29NO5S/c1-13(5-10-19-16(4)21(26)14(2)15(3)22(19)27)12-30-18-8-6-17(7-9-18)11-20-23(28)25-24(29)31-20/h6-9,13,20-21,26H,5,10-12H2,1-4H3,(H,25,28,29) LMYCJUOVQAKYPB-UHFFFAOYSA-N 443.558 443.177 S1C(=O)NC(C1CC2=CC=C(OCC(CCC=3C(=O)C(=C(C)C(C3C)O)C)C)C=C2)=O chebi_ontology owl:Class CHEBI:48891 biolink:NamedThing thiazolidinone tmp52fbn6jp_chebi_relaxed.owl thiazolidinones chebi_ontology owl:Class CHEBI:182969 biolink:NamedThing 20alpha-dihydroprednisone A glucocorticoid that is prednisone in which the oxo group at position 20 is replaced by a hydroxy group. It is a metabolite of prednisone found in human urine. tmp52fbn6jp_chebi_relaxed.owl (20R)-17,20,21-trihydroxypregna-1,4-diene-3,11-dione|(20R)-hydroxyprednisone|(1R,3aS,3bS,9aR,9bS,11aS)-1-[(1R)-1,2-dihydroxyethyl]-1-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,9a,9b,11,11a-decahydro-1H-cyclopenta[a]phenanthrene-7,10-dione|20alpha-dihydro-prednisone 0 C21H28O5 InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,17-18,22,25-26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,17+,18+,19-,20-,21-/m0/s1 UMAIDVARGWSZLM-GNIMZFFESA-N 360.450 360.19367 [H][C@@]12CC[C@](O)([C@H](O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C CAS:600-92-0|PMID:25800201 chebi_ontology owl:Class CHEBI:35344 biolink:NamedThing 21-hydroxy steroid tmp52fbn6jp_chebi_relaxed.owl 21-hydroxy steroids|21-hydroxysteroids|21-Hydroxysteroid KEGG:C02506 CHEBI:13596|CHEBI:1300|CHEBI:19803 chebi_ontology owl:Class CHEBI:47017 biolink:NamedThing tetrahydrofuranol tmp52fbn6jp_chebi_relaxed.owl tetrahydrofuranols chebi_ontology owl:Class CHEBI:26912 biolink:NamedThing oxolanes Any oxacycle having an oxolane (tetrahydrofuran) skeleton. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:72745 biolink:NamedThing (E)-hexadec-2-enoate A straight-chain unsaturated fatty acid anion that is the conjugate base of (E)-hexadec-2-enoic acid, obtained by deprotonation of the carboxy group. tmp52fbn6jp_chebi_relaxed.owl (2E)-hexadec-2-enoate|2-palmitoleate|(E)-2-hexadecenoate|trans-hexadec-2-enoate|trans-2-hexadecenoate|trans-Delta(2)-hexadecenoate|(E)-hexadec-2-enoate -1 C16H29O2 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)/p-1/b15-14+ ZVRMGCSSSYZGSM-CCEZHUSRSA-M 253.40030 253.21730 CCCCCCCCCCCCC\C=C\C([O-])=O MetaCyc:CPD-9768 chebi_ontology owl:Class CHEBI:2580 biolink:NamedThing unsaturated fatty acid anion Any fatty acid anion containing at least one C-C unsaturated bond; formed by deprotonation of the carboxylic acid moiety. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:97790 biolink:NamedThing LSM-9169 tmp52fbn6jp_chebi_relaxed.owl 0 C28H35N3O6S InChI=1S/C28H35N3O6S/c1-18-14-31(19(2)16-32)28(33)25-13-9-8-12-24(25)23-11-7-6-10-22(23)17-36-26(18)15-30(5)38(34,35)27-20(3)29-37-21(27)4/h6-13,18-19,26,32H,14-17H2,1-5H3/t18-,19+,26+/m1/s1 UYIXVJNNAXNMSD-MVYHEMRASA-N 541.661 541.22466 C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=C(ON=C4C)C)[C@@H](C)CO LINCS:LSM-9169 chebi_ontology owl:Class CHEBI:106635 biolink:NamedThing 2-methoxy-N-[(5S,6S,9S)-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 tmp52fbn6jp_chebi_relaxed.owl 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+/m0/s1 MPHSNZGGXIVNOW-AXHZCLLHSA-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-17993 chebi_ontology owl:Class CHEBI:87853 biolink:NamedThing O-{[S-(5Z)-3-oxotetracosenoylpantetheine]-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 (5Z)-3-oxotetracosenoyl. tmp52fbn6jp_chebi_relaxed.owl 3-oxo-(5Z-C24:1-phosphopantetheine)-L-serine(1-) residue|O-[S-3-oxo-(5Z-tetracosenoylpantetheine)-4'-phosphoryl]-L-serine residue -1 C38H67N3O10PS 788.994 788.42848 N(C(CCNC(=O)[C@@H](C(COP(OC[C@@H](C(*)=O)N*)(=O)[O-])(C)C)O)=O)CCSC(CC(C/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. tmp52fbn6jp_chebi_relaxed.owl O-(S-3-oxoacylpantetheine-4'-phosphoryl)serine(1-) residue|O-(S-3-oxoacylpantetheine-4'-phosphoryl)-L-serine 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:87254 biolink:NamedThing 2-[(9Z)-hexadecenoyl]glycerol A monoacylglycerol 16:1 in which the acyl group specified at position 2 is 9Z)-hexadecenoyl. tmp52fbn6jp_chebi_relaxed.owl MG(0:0/16:1(9Z)/0:0)|1,3-dihydroxypropan-2-yl (9Z)-hexadec-9-enoate|2-Palmitoleoyl-glycerol 0 C19H36O4 InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h7-8,18,20-21H,2-6,9-17H2,1H3/b8-7- CXUXMSACCLYMBI-FPLPWBNLSA-N 328.48670 328.26136 CCCCCC\C=C/CCCCCCCC(=O)OC(CO)CO HMDB:HMDB0011534 chebi_ontology owl:Class CHEBI:134139 biolink:NamedThing 2-acylglycerol 16:1 A 2-monoglyceride in which the acyl group contains 16 carbons and 1 double bond. tmp52fbn6jp_chebi_relaxed.owl 2-AG 16:1|2-monoglyceride 16:1 0 C19H36O4 328.487 328.26136 C(O)C(OC(*)=O)CO chebi_ontology owl:Class CHEBI:87969 biolink:NamedThing (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]tetracosanoate A C76 alpha-mycolate having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. tmp52fbn6jp_chebi_relaxed.owl (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]tetracosanoate|C76 alpha-mycolate (l=17, m=10, n=17, p=21)|C76 alpha-mycolate (C52/C24) -1 C76H147O3 InChI=1S/C76H148O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-28-32-36-40-48-54-60-66-74(76(78)79)75(77)67-61-55-49-41-37-33-29-25-27-31-35-39-45-51-57-63-71-69-73(71)65-59-53-47-43-42-46-52-58-64-72-68-70(72)62-56-50-44-38-34-30-26-20-18-16-14-12-10-8-6-4-2/h70-75,77H,3-69H2,1-2H3,(H,78,79)/p-1/t70?,71?,72?,73?,74-,75-/m1/s1 VALYEMHJQUPZKY-IEAGMYRTSA-M 1108.981 1108.13557 C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC PMID:97292 chebi_ontology owl:Class CHEBI:162095 biolink:NamedThing Gln-Gln-Val tmp52fbn6jp_chebi_relaxed.owl (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid 0 C15H27N5O6 InChI=1S/C15H27N5O6/c1-7(2)12(15(25)26)20-14(24)9(4-6-11(18)22)19-13(23)8(16)3-5-10(17)21/h7-9,12H,3-6,16H2,1-2H3,(H2,17,21)(H2,18,22)(H,19,23)(H,20,24)(H,25,26)/t8-,9-,12-/m0/s1 UFNSPPFJOHNXRE-AUTRQRHGSA-N 373.410 373.19613 O=C(N[C@@H](C(C)C)C(O)=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)N)CCC(=O)N chebi_ontology owl:Class CHEBI:149216 biolink:NamedThing N-[(3R,4R,5S,6R)-5-[(2S,3S,4S,5R,6R)-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-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide tmp52fbn6jp_chebi_relaxed.owl Man(a1-6)Man(a1-6)[Man(a1-3)]Man(a1-6)[Man(a1-3)]Man(b1-4)GlcNAc|WURCS=2.0/3,7,6/[a2122h-1x_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-2-3-3-3-3-3/a4-b1_b3-c1_b6-d1_d3-e1_d6-f1_f6-g1|alpha-D-manno-hexopyranosyl-(1->6)-alpha-D-manno-hexopyranosyl-(1->6)-[alpha-D-manno-hexopyranosyl-(1->3)]-alpha-D-manno-hexopyranosyl-(1->6)-[alpha-D-manno-hexopyranosyl-(1->3)]-beta-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-D-gluco-hexopyranose 0 C44H75NO36 InChI=1S/C44H75NO36/c1-9(50)45-17-24(57)35(13(5-49)72-38(17)68)79-44-34(67)37(81-43-32(65)27(60)20(53)12(4-48)75-43)23(56)16(78-44)8-71-41-33(66)36(80-42-31(64)26(59)19(52)11(3-47)74-42)22(55)15(77-41)7-70-40-30(63)28(61)21(54)14(76-40)6-69-39-29(62)25(58)18(51)10(2-46)73-39/h10-44,46-49,51-68H,2-8H2,1H3,(H,45,50)/t10-,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+/m1/s1 FTNZXQCHZSMDKZ-LFZBMVDGSA-N 1194.055 1193.40688 O1[C@@H]([C@@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)[C@H](O)[C@@H]1O[C@H]3[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]3CO)O)CO[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)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O)CO GlyTouCan:G31814VP|GlyGen:G31814VP chebi_ontology owl:Class CHEBI:75031 biolink:NamedThing 1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoserine(1-) A phosphatidylserine 34:2 that is the conjugate base of 1-palmitoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. tmp52fbn6jp_chebi_relaxed.owl 1-C16:0-2-C18:2(omega-6)-phosphatidylserine(1-)|(2S,8R,18Z,21Z)-2-azaniumyl-5-oxido-10-oxo-8-[(hexadecanoyloxy)methyl]-4,6,9-trioxa-5-phosphaheptacosa-18,21-dien-1-oate 5-oxide|1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-L-serine|1-hexadecanoyl-2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phosphoserine(1-) -1 C40H73NO10P InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,36-37H,3-10,12,14-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b13-11-,18-17-/t36-,37+/m1/s1 ZGNVQERQNSXHHO-AOGDOVIASA-M 758.98210 758.49776 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC chebi_ontology owl:Class CHEBI:72059 biolink:NamedThing phosphatidylserine 34:2(1-) A 3-sn-phosphatidyl-L-serine(1-) in which the acyl groups at C-1 and C-2 contain 34 carbons in total and 2 double bonds. tmp52fbn6jp_chebi_relaxed.owl phosphatidylserine(34:2)|PS(34:2)|PS 34:2 -1 C40H73NO10P 758.9821 758.49721 [NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O chebi_ontology owl:Class CHEBI:109996 biolink:NamedThing LSM-21423 tmp52fbn6jp_chebi_relaxed.owl 0 C25H30FN3O4 InChI=1S/C25H30FN3O4/c1-5-7-18-10-21-23(27-12-18)33-22(16(2)13-29(25(21)32)17(3)15-30)14-28(4)24(31)19-8-6-9-20(26)11-19/h5-12,16-17,22,30H,13-15H2,1-4H3/t16-,17+,22+/m0/s1 OYMACNCEHZXLLK-GSHUGGBRSA-N 455.523 455.22203 CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@H](C)CO LINCS:LSM-21423 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). tmp52fbn6jp_chebi_relaxed.owl organic halides|RX|organohalogen compounds|organic halide 0 RX ** MetaCyc:Organohalogen-Compounds|KEGG:C01322 CHEBI:36684|CHEBI:8767|CHEBI:13444 chebi_ontology owl:Class CHEBI:143119 biolink:NamedThing N-(2-methoxyethyl)-4-{[6-(pyridin-4-yl)quinazolin-2-yl]amino}benzamide A member of the class of quinazolines that is quinazoline which is substituted by a {4-[(2-methoxyethyl)carbamoyl]phenyl}nitrilo group and a pyridin-4-yl group at positions 2 and 6, respectively. It is a B-Raf and MKNK2 kinase inhibitor. tmp52fbn6jp_chebi_relaxed.owl UNC-BE1-004|N-(2-methoxyethyl)-4-{[6-(pyridin-4-yl)quinazolin-2-yl]amino}benzamide 0 C23H21N5O2 InChI=1S/C23H21N5O2/c1-30-13-12-25-22(29)17-2-5-20(6-3-17)27-23-26-15-19-14-18(4-7-21(19)28-23)16-8-10-24-11-9-16/h2-11,14-15H,12-13H2,1H3,(H,25,29)(H,26,27,28) NXVFABZXYFFUBF-UHFFFAOYSA-N 399.454 399.16952 O=C(C1=CC=C(NC2=NC3=CC=C(C4=CC=NC=C4)C=C3C=N2)C=C1)NCCOC PDBeChem:32W|PMID:23398453|Patent:US2010216791 chebi_ontology owl:Class CHEBI:26421 biolink:NamedThing pyridines Any organonitrogen heterocyclic compound based on a pyridine skeleton and its substituted derivatives. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:133956 biolink:NamedThing benzylpenicilloyl-octa-L-lysine An oligopeptide that is octa-L-lysine (Lys-Lys-Lys-Lys-Lys-Lys-Lys-Lys) in which each lysine residue is substituted on the epsilon-nitrogen by a benzylpenicilloyl group; used in skin-testing for penicillin allergy. tmp52fbn6jp_chebi_relaxed.owl N(6)-[(2R)-2-[(2R)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-(2-phenylacetamido)acetyl]-L-lysyl-N(6)-[(2R)-2-[(2R)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-(2-phenylacetamido)acetyl]-L-lysyl-N(6)-[(2R)-2-[(2R)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-(2-phenylacetamido)acetyl]-L-lysyl-N(6)-[(2R)-2-[(2R)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-(2-phenylacetamido)acetyl]-L-lysyl-N(6)-[(2R)-2-[(2R)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-(2-phenylacetamido)acetyl]-L-lysine|octa-epsilon-(alpha-D-benzylpenicilloyl)-octa-alpha-L-lysine 0 C176H242N32O41S8 InChI=1S/C176H242N32O41S8/c1-169(2)129(161(234)235)201-152(250-169)121(193-113(209)89-97-57-25-17-26-58-97)144(224)178-81-49-41-73-105(177)137(217)186-106(74-42-50-82-179-145(225)122(153-202-130(162(236)237)170(3,4)251-153)194-114(210)90-98-59-27-18-28-60-98)138(218)187-107(75-43-51-83-180-146(226)123(154-203-131(163(238)239)171(5,6)252-154)195-115(211)91-99-61-29-19-30-62-99)139(219)188-108(76-44-52-84-181-147(227)124(155-204-132(164(240)241)172(7,8)253-155)196-116(212)92-100-63-31-20-32-64-100)140(220)189-109(77-45-53-85-182-148(228)125(156-205-133(165(242)243)173(9,10)254-156)197-117(213)93-101-65-33-21-34-66-101)141(221)190-110(78-46-54-86-183-149(229)126(157-206-134(166(244)245)174(11,12)255-157)198-118(214)94-102-67-35-22-36-68-102)142(222)191-111(79-47-55-87-184-150(230)127(158-207-135(167(246)247)175(13,14)256-158)199-119(215)95-103-69-37-23-38-70-103)143(223)192-112(160(232)233)80-48-56-88-185-151(231)128(159-208-136(168(248)249)176(15,16)257-159)200-120(216)96-104-71-39-24-40-72-104/h17-40,57-72,105-112,121-136,152-159,201-208H,41-56,73-96,177H2,1-16H3,(H,178,224)(H,179,225)(H,180,226)(H,181,227)(H,182,228)(H,183,229)(H,184,230)(H,185,231)(H,186,217)(H,187,218)(H,188,219)(H,189,220)(H,190,221)(H,191,222)(H,192,223)(H,193,209)(H,194,210)(H,195,211)(H,196,212)(H,197,213)(H,198,214)(H,199,215)(H,200,216)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)/t105-,106-,107-,108-,109-,110-,111-,112-,121+,122+,123+,124+,125+,126+,127+,128+,129?,130?,131?,132?,133?,134?,135?,136?,152+,153+,154+,155+,156+,157+,158+,159+/m0/s1 PSZSOLFRTXBFAB-FSOWOFNTSA-N 3718.530 3715.56009 [C@@H](CCCCNC([C@H]([C@@H]1NC(C(S1)(C)C)C(=O)O)NC(=O)CC=2C=CC=CC2)=O)(N)C(N[C@@H](CCCCNC([C@H]([C@@H]3NC(C(S3)(C)C)C(=O)O)NC(=O)CC=4C=CC=CC4)=O)C(N[C@@H](CCCCNC([C@H]([C@@H]5NC(C(S5)(C)C)C(=O)O)NC(=O)CC=6C=CC=CC6)=O)C(N[C@@H](CCCCNC([C@H]([C@@H]7NC(C(S7)(C)C)C(=O)O)NC(=O)CC=8C=CC=CC8)=O)C(N[C@@H](CCCCNC([C@H]([C@@H]9NC(C(S9)(C)C)C(=O)O)NC(=O)CC=%10C=CC=CC%10)=O)C(N[C@@H](CCCCNC([C@H]([C@@H]%11NC(C(S%11)(C)C)C(=O)O)NC(=O)CC=%12C=CC=CC%12)=O)C(N[C@@H](CCCCNC([C@H]([C@@H]%13NC(C(S%13)(C)C)C(=O)O)NC(=O)CC=%14C=CC=CC%14)=O)C(N[C@@H](CCCCNC([C@H]([C@@H]%15NC(C(S%15)(C)C)C(=O)O)NC(=O)CC=%16C=CC=CC%16)=O)C(O)=O)=O)=O)=O)=O)=O)=O)=O PMID:6874593|PMID:27731424 chebi_ontology owl:Class CHEBI:129518 biolink:NamedThing N-[[(2R,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methoxyethyl)-3-pyridinecarboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C22H27N3O4 InChI=1S/C22H27N3O4/c1-16(27)25-19(21(20(25)15-26)17-7-4-3-5-8-17)14-24(11-12-29-2)22(28)18-9-6-10-23-13-18/h3-10,13,19-21,26H,11-12,14-15H2,1-2H3/t19-,20+,21-/m0/s1 QFILVVKSXIQKON-HBMCJLEFSA-N 397.468 397.20016 CC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CN(CCOC)C(=O)C3=CN=CC=C3 LINCS:LSM-41069 chebi_ontology owl:Class CHEBI:45230 biolink:NamedThing (R)-dihydrolipoic acid The (R)-enantiomer and bioactive form of dihydrolipoic acid. tmp52fbn6jp_chebi_relaxed.owl RDHLA|(6R)-6,8-disulfanyloctanoic acid|(6R)-DHLA|DIHYDROLIPOIC ACID|(6R)-6,8-dihydrothioctic acid|(R)-DHLA|(6R)-6,8-dimercaptooctanoic acid|(R)-6,8-Dihydrothioctic acid 0 C8H16O2S2 InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/t7-/m1/s1 IZFHEQBZOYJLPK-SSDOTTSWSA-N 208.34344 208.05917 OC(=O)CCCC[C@@H](S)CCS PMID:7651213|PMID:17134844|Beilstein:1722776|MetaCyc:CPD-296|PDBeChem:RED CHEBI:30317|CHEBI:45226 chebi_ontology owl:Class CHEBI:18047 biolink:NamedThing dihydrolipoic acid A thio-fatty acid that is reduced form of lipoic acid. A potent antioxidant shown to directly destroy superoxide, hydroperoxy and hydroxyl radicals; also has neuroprotective and anti-tumour effects. tmp52fbn6jp_chebi_relaxed.owl 6,8-dimercaptooctanoic acid|6,8-Dihydrothioctic acid|6,8-bis-sulfanyloctanoic acid|Dihydrolipoic acid|Dihydrothioctic acid|6,8-disulfanyloctanoic acid|dihydro-lipoic acid|6,8-dimercapto-octanoic acid|DHLA|dihydro-alpha-lipoic acid 0 C8H16O2S2 InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10) IZFHEQBZOYJLPK-UHFFFAOYSA-N 208.34344 208.05917 OC(=O)CCCCC(S)CCS PMID:1345759|KEGG:C02147|PMID:12127266|PMID:17403519|Beilstein:1722777|CAS:462-20-4|HMDB:HMDB0012210|Reaxys:1722777|DrugBank:DB03760|Gmelin:675796|PMID:18951944|Wikipedia:Dihydrolipoic_acid CHEBI:23752|CHEBI:4569 chebi_ontology owl:Class CHEBI:24410 biolink:NamedThing glycosylphosphatidylinositol tmp52fbn6jp_chebi_relaxed.owl glycophosphatidylinositols|glycosylphosphatidylinositols chebi_ontology owl:Class CHEBI:24385 biolink:NamedThing glycoglycerolipid tmp52fbn6jp_chebi_relaxed.owl glycoglycerolipids chebi_ontology owl:Class CHEBI:79299 biolink:NamedThing (3R)-3,22-dihydroxytricosanoic acid A dihydroxy monocarboxylic acid that is tricosanoic acid in which the pro-R hydrogen at position 3 and and one of the hydrogens of the terminal methyl group are replaced by hydroxy groups. tmp52fbn6jp_chebi_relaxed.owl 0 C23H46O4 InChI=1S/C23H46O4/c24-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-22(25)21-23(26)27/h22,24-25H,1-21H2,(H,26,27)/t22-/m1/s1 UEDFAQDOEGWTRL-JOCHJYFZSA-N 386.60890 386.33961 OCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O chebi_ontology owl:Class CHEBI:61355 biolink:NamedThing 3-hydroxy carboxylic acid Any hydroxy carboxylic acid which contains a hydroxy group located beta- to the carboxylic acid group. tmp52fbn6jp_chebi_relaxed.owl beta-hydroxycarboxylic acid|beta-hydroxy carboxylic acid|3-hydroxycarboxylic acids|beta-hydroxycarboxylic acids|3-hydroxycarboxylic acid|beta-hydroxy carboxylic acids|3-hydroxy carboxylic acids chebi_ontology owl:Class CHEBI:79413 biolink:NamedThing 16beta-Fluoroandrost-4-ene-3,17-dione tmp52fbn6jp_chebi_relaxed.owl 0 C19H25FO2 InChI=1S/C19H25FO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h9,13-16H,3-8,10H2,1-2H3/t13-,14+,15+,16+,18+,19+/m1/s1 WVGGMHNJNOYSMF-HKQXQEGQSA-N 304.39900 304.18386 C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@H](F)C2=O KEGG:C14886 chebi_ontology owl:Class CHEBI:66629 biolink:NamedThing NK154183A A 24-membered macrolide antibiotic isolated from the fermentation broth of Streptomyces sp.NK154183. It exhibits antifungal and antitumour activity against the human colon adenocarcinoma. tmp52fbn6jp_chebi_relaxed.owl (4E,18E)-11,12,13,14,16,17,27a-heptahydroxy-6'-(2-hydroxybutyl)-2,2,11,15,17,28-hexamethyl-2,3,3',3a,4',5',6,6',7,8,9,10,11,12,13,14,15,16,17,22,23,26,27,27a-tetracosahydro-20H-spiro[22,26-methanofuro[2,3-h][1,5]dioxacyclohexacosine-24,2'-pyran]-20-one 0 C41H70O13 InChI=1S/C41H70O13/c1-8-28(42)21-29-16-14-19-40(52-29)23-30-25(2)31(53-40)24-41(50)27(22-37(4,5)54-41)15-12-10-9-11-13-18-38(6,48)36(47)34(45)33(44)26(3)35(46)39(7,49)20-17-32(43)51-30/h12,15,17,20,25-31,33-36,42,44-50H,8-11,13-14,16,18-19,21-24H2,1-7H3/b15-12+,20-17+ ZACXIZMUUXGJHL-QTBZMJKBSA-N 770.98670 770.48164 CCC(O)CC1CCCC2(CC3OC(=O)\C=C\C(C)(O)C(O)C(C)C(O)C(O)C(O)C(C)(O)CCCCC\C=C\C4CC(C)(C)OC4(O)CC(O2)C3C)O1 CAS:152986-47-5|PMID:9031676|Reaxys:8181910 chebi_ontology owl:Class CHEBI:103708 biolink:NamedThing N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C28H39N5O4 InChI=1S/C28H39N5O4/c1-19-15-33(20(2)18-34)28(36)22-10-7-11-23(31-27(35)24-14-29-12-13-30-24)26(22)37-25(19)17-32(3)16-21-8-5-4-6-9-21/h7,10-14,19-21,25,34H,4-6,8-9,15-18H2,1-3H3,(H,31,35)/t19-,20+,25-/m1/s1 QUBNYOYZPRCGDK-OHUGHZGNSA-N 509.641 509.30020 C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO LINCS:LSM-15052 chebi_ontology owl:Class CHEBI:72708 biolink:NamedThing cis-dihomoaconitic acid A tricarboxylic acid that consists of pent-1-ene having three carboxy groups located at positions 1, 2 and 5 (the Z-geoisomer). tmp52fbn6jp_chebi_relaxed.owl (1Z)-pent-1-ene-1,2,5-tricarboxylic acid|(Z)-dihomoaconitic acid|(Z)-1,2,5-pent-1-enetricarboxylic acid 0 C8H10O6 InChI=1S/C8H10O6/c9-6(10)3-1-2-5(8(13)14)4-7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)/b5-4- WXZASCSXAMHFCX-PLNGDYQASA-N 202.16140 202.04774 OC(=O)CCC\C(=C\C(O)=O)C(O)=O MetaCyc:CPD-153|Reaxys:21144463 chebi_ontology owl:Class CHEBI:27093 biolink:NamedThing tricarboxylic acid An oxoacid containing three carboxy groups. tmp52fbn6jp_chebi_relaxed.owl Tricarbonsaeure|Trikarbonsaeure|tricarboxylic acids 0 C3H3O6R 135.052 134.99296 Wikipedia:Tricarboxylic_acid chebi_ontology owl:Class CHEBI:42053 biolink:NamedThing nemorubicin tmp52fbn6jp_chebi_relaxed.owl 3'-DESAMINO-3'-(2-METHOXY-4-MORPHOLINYL)-DOXORUBICIN|Methoxymorpholinyl doxorubicin|Methoxymorpholino-doxorubicin|(1S,3S)-3-Glycoloyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1-naphthacenyl 2,3,6-trideoxy-3-((S)-2-methoxymorpholino)-alpha-L-lyxo-hexopyranoside|3'-deamino-3'-(2-methoxymorpholin-4-yl)doxorubicin|(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-[(2S)-2-methoxymorpholin-4-yl]-alpha-L-lyxo-hexopyranoside 0 C32H37NO13 InChI=1S/C32H37NO13/c1-14-27(36)17(33-7-8-44-22(12-33)43-3)9-21(45-14)46-19-11-32(41,20(35)13-34)10-16-24(19)31(40)26-25(29(16)38)28(37)15-5-4-6-18(42-2)23(15)30(26)39/h4-6,14,17,19,21-22,27,34,36,38,40-41H,7-13H2,1-3H3/t14-,17-,19-,21-,22-,27+,32-/m0/s1 CTMCWCONSULRHO-UHQPFXKFSA-N 643.63512 643.22649 CO[C@@H]1CN(CCO1)[C@H]1C[C@@H](O[C@@H](C)[C@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(OC)c4C(=O)c3c(O)c12)C(=O)CO PDBeChem:DMM|CAS:108852-90-0 chebi_ontology owl:Class CHEBI:141168 biolink:NamedThing alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer A sialotetraosylceramide consisting of a linear pentasaccharide made up from one N-glycoloylneuraminic acid residue, two galactose residues, one N-acetylgalactosamine residue and a glucose residue at the reducing end attached to the ceramide portion via a beta-linkage. tmp52fbn6jp_chebi_relaxed.owl sialosylneolactotetraosylceramide (NeuGc)|IV(3)NeuGcalpha-nLc4Cer|Neu5Gcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer|alpha-Neu5Gc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer|alpha-N-glycoloylneuraminosyl-(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|(2S,3R,4E)-2-acylamino-3-hydroxyoctadec-4-en-1-yl 3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside|(2S,3R,4E)-2-acylamino-3-hydroxyoctadec-4-en-1-yl 3,5-dideoxy-5-(2-hydroxyacetamido)-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)-beta-D-glucopyranoside|alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide|alpha-N-glycoloylneuraminyl-2,3-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide|(Gal)2 (Glc)1 (GlcNAc)1 (Neu5Gc)1 (Cer)1|Neu5Gc(alpha2-3)Gal(beta1-4)GlcNAc(beta1-3)Gal(beta1-4)Glc(beta1-1)Cer|HD5|NeuGc-nLcOSe4Cer|alpha-Neu5Gc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer|3'-LM1-NeuGc 0 C56H96N3O32R 1323.365 1322.59769 O([C@@H]1[C@H]([C@H](O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]4O)O)CO)O)NC(C)=O)O)O[C@@H]([C@@H]1O)CO)O)[C@]5(O[C@]([C@@H]([C@H](C5)O)NC(CO)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O PMID:2449247|PMID:1379980|PMID:3323577|PMID:1567198|KEGG:G00332|PMID:6204642 CHEBI:62831 chebi_ontology owl:Class CHEBI:36543 biolink:NamedThing sialotetraosylceramide A ganglioside in which the oligosaccharide portion is composed of an tetrasaccharide, to which one or more sialic acid residues are attached. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:102326 biolink:NamedThing LSM-13679 tmp52fbn6jp_chebi_relaxed.owl 0 C35H42N4O4 InChI=1S/C35H42N4O4/c1-23-19-39(24(2)21-40)34(41)33-32(29-17-11-12-18-30(29)38(33)5)28-16-10-9-15-27(28)22-43-31(23)20-37(4)35(42)36-25(3)26-13-7-6-8-14-26/h6-18,23-25,31,40H,19-22H2,1-5H3,(H,36,42)/t23-,24+,25-,31-/m0/s1 WVFRUYXRTWIHMU-PBANKSGMSA-N 582.734 582.32061 C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@@H](C)C4=CC=CC=C4)C5=CC=CC=C5N2C)[C@H](C)CO LINCS:LSM-13679 chebi_ontology owl:Class CHEBI:24681 biolink:NamedThing hydroxybiphenyls Any member of the class of biphenyls that has one or more hydroxy groups attached to the benzenoid ring system. tmp52fbn6jp_chebi_relaxed.owl hydroxybiphenyls chebi_ontology owl:Class CHEBI:85473 biolink:NamedThing O-methylmalonyl-L-carnitine An O-acyl-L-carnitine in which the acyl group specified is methylmalonyl. tmp52fbn6jp_chebi_relaxed.owl (3R)-3-[(2-carboxypropanoyl)oxy]-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-/m1/s1 XROYFEWIXXCPAW-BRFYHDHCSA-N 261.27170 261.12124 CC(C(O)=O)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C HMDB:HMDB0013133 chebi_ontology owl:Class CHEBI:75659 biolink:NamedThing O-acyl-L-carnitine An O-acylcarnitine in which the carnitine component has L-configuration. tmp52fbn6jp_chebi_relaxed.owl O-acyl-(R)-carnitines|O-acyl-(R)-carnitine|O-acyl-L-carnitines 0 C8H14NO4R 188.201 188.09228 C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O KEGG:C02301|MetaCyc:O-Acyl-L-Carnitines CHEBI:21940 chebi_ontology owl:Class CHEBI:81413 biolink:NamedThing Rhizocticin D tmp52fbn6jp_chebi_relaxed.owl 0 C17H33N6O7P InChI=1S/C17H33N6O7P/c1-10(2)9-11(18)14(24)22-12(5-3-7-21-17(19)20)15(25)23-13(16(26)27)6-4-8-31(28,29)30/h4,6,10-13H,3,5,7-9,18H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)(H4,19,20,21)(H2,28,29,30)/b6-4-/t11?,12-,13-/m0/s1 CJJARRUKCLRYDP-HDRVUXPSSA-N 464.45370 464.21483 CC(C)CC(N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](\C=C/CP(O)(O)=O)C(O)=O KEGG:C17961 chebi_ontology owl:Class CHEBI:92993 biolink:NamedThing 5-(dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide tmp52fbn6jp_chebi_relaxed.owl 0 C17H19N3O3S InChI=1S/C17H19N3O3S/c1-11-12(2)18-23-17(11)19-24(21,22)16-10-6-7-13-14(16)8-5-9-15(13)20(3)4/h5-10,19H,1-4H3 MJRGSRRZKSJHOE-UHFFFAOYSA-N 345.418 345.11471 CC1=C(ON=C1C)NS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C LINCS:LSM-3258 chebi_ontology owl:Class CHEBI:33552 biolink:NamedThing sulfonic acid derivative tmp52fbn6jp_chebi_relaxed.owl derivatives of sulfonic acid|sulfonic acid derivative|sulfonic acid derivatives chebi_ontology owl:Class CHEBI:109665 biolink:NamedThing 1-ethyl-3-[(1-oxo-2-phenylethyl)amino]thiourea tmp52fbn6jp_chebi_relaxed.owl 0 C11H15N3OS InChI=1S/C11H15N3OS/c1-2-12-11(16)14-13-10(15)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,15)(H2,12,14,16) CTIYYGZNUOIIBY-UHFFFAOYSA-N 237.323 237.09358 CCNC(=S)NNC(=O)CC1=CC=CC=C1 LINCS:LSM-21093 chebi_ontology owl:Class CHEBI:52954 biolink:NamedThing Alexa Fluor 488 meta-isomer(2-) The dianion of Alexa Fluor 488 meta-isomer. tmp52fbn6jp_chebi_relaxed.owl 5-carboxy-2-(3,6-diamino-4,5-disulfonatoxanthenium-9-yl)benzoate -2 C21H12N2O11S2 InChI=1S/C21H14N2O11S2/c22-13-5-3-10-15(9-2-1-8(20(24)25)7-12(9)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33)/p-2 YVIJCAVEXNFXIS-UHFFFAOYSA-L 532.45700 531.98935 Nc1ccc2c(-c3ccc(cc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([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. tmp52fbn6jp_chebi_relaxed.owl organosulfonate|organosulfonates|organosulfonate oxoanions -1 O3SR 80.064 79.95681 *S([O-])(=O)=O chebi_ontology owl:Class CHEBI:26523 biolink:NamedThing reactive oxygen species Molecules or ions formed by the incomplete one-electron reduction of oxygen. They contribute to the microbicidal activity of phagocytes, regulation of signal transduction and gene expression, and the oxidative damage to biopolymers. tmp52fbn6jp_chebi_relaxed.owl ROS Wikipedia:Reactive_oxygen_species chebi_ontology owl:Class CHEBI:31797 biolink:NamedThing gadopentetate dimeglumine tmp52fbn6jp_chebi_relaxed.owl diethylenetriaminepentaacetic acid dimeglumine salt gadolinium chelate|gadopentetic acid dimeglumine salt|gadopentetate dimeglumine|gadolinium (bis{2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}amino)acetate--1-deoxy-1-(methylamino)-D-glucitol (1:2)|Magnevist|dimeglumine-gadolinium-dtpa|meglumine gadopentetate 0 C28H54GdN5O20|C14H20N3O10.2C7H17NO5.Gd InChI=1S/C14H23N3O10.2C7H17NO5.Gd/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1 LGMLJQFQKXPRGA-VPVMAENOSA-K 938.00006 938.26032 [Gd+3].CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O Gmelin:1500338|DrugBank:DB00789|KEGG:D01707|CAS:86050-77-3 chebi_ontology owl:Class CHEBI:35730 biolink:NamedThing gadolinium coordination entity tmp52fbn6jp_chebi_relaxed.owl gadolinium coordination compounds|gadolinium coordination entity|gadolinium coordination entities chebi_ontology owl:Class CHEBI:97163 biolink:NamedThing LSM-8542 tmp52fbn6jp_chebi_relaxed.owl 0 C33H41N5O5 InChI=1S/C33H41N5O5/c1-23-19-38(24(2)21-39)32(40)29-11-7-6-10-28(29)27-9-5-4-8-25(27)22-43-30(23)20-36(3)33(41)35-26-12-13-34-31(18-26)37-14-16-42-17-15-37/h4-13,18,23-24,30,39H,14-17,19-22H2,1-3H3,(H,34,35,41)/t23-,24+,30-/m0/s1 IOQJCBWFRPGQBJ-BBANNHEPSA-N 587.710 587.31077 C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC(=NC=C4)N5CCOCC5)[C@H](C)CO LINCS:LSM-8542 chebi_ontology owl:Class CHEBI:125687 biolink:NamedThing N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-5-iodo-2,3-dimethoxybenzamide tmp52fbn6jp_chebi_relaxed.owl 0 C16H23IN2O3 InChI=1S/C16H23IN2O3/c1-4-19-7-5-6-12(19)10-18-16(20)13-8-11(17)9-14(21-2)15(13)22-3/h8-9,12H,4-7,10H2,1-3H3,(H,18,20)/t12-/m0/s1 APNNSBJHVTUORL-LBPRGKRZSA-N 418.271 418.07534 CCN1CCC[C@H]1CNC(=O)C2=CC(=CC(=C2OC)OC)I LINCS:LSM-37256 chebi_ontology owl:Class CHEBI:5638 biolink:NamedThing heliangin A sesquiterpene lactone of the heliangolide group isolated from Eupatorium kiirunense and Calea rotundifolia and exhibits cytotoxicity against human oral epidermoid (KB), cervical epitheloid (Hela) and liver (hepa59T/VGH) carcinoma cells. tmp52fbn6jp_chebi_relaxed.owl (1aR,3S,4E,5aR,8aR,9R,10aR)-3-hydroxy-4,10a-dimethyl-8-methylidene-7-oxo-1a,2,3,5a,7,8,8a,9,10,10a-decahydrooxireno[5,6]cyclodeca[1,2-b]furan-9-yl (2E)-2-methylbut-2-enoate|Heliangin 0 C20H26O6 InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6+,11-7+/t13-,14+,15+,16+,17-,20+/m0/s1 DZTWAOVNNLDWNH-XYXZLXRDSA-N 362.41680 362.17294 [H][C@@]12C[C@H](O)\C(C)=C\[C@@]3([H])OC(=O)C(=C)[C@]3([H])[C@@H](C[C@@]1(C)O2)OC(=O)C(\C)=C\C Reaxys:7944517|KEGG:C09474|PMID:15921421|HMDB:HMDB0036692|CAS:13323-48-3|KNApSAcK:C00000235 CHEBI:65880 chebi_ontology owl:Class CHEBI:51702 biolink:NamedThing enoate ester An alpha,beta-unsaturated carboxylic ester of general formula R(1)R(2)C=CR(3)-C(=O)OR(4) (R(4) =/= H) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position. tmp52fbn6jp_chebi_relaxed.owl enoate|enoate esters|enoates 0 C3O2R4 68.03090 67.98983 [*]\C([*])=C(\[*])C(=O)O[*] chebi_ontology owl:Class CHEBI:144896 biolink:NamedThing 5-ammoniopentanal An ammonium ion derivative that is the conjugate acid of 5-aminopentanal, obtained by protonation of the amino group; major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl 5-aminopentanal|5-oxopentan-1-aminium|5-ammoniopentanal cation +1 C5H12NO InChI=1S/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2/p+1 SZBGXBOFCGNPEU-UHFFFAOYSA-O 102.156 102.09134 O=C(CCCC[NH3+])[H] chebi_ontology owl:Class CHEBI:133037 biolink:NamedThing yanuthone X2 A class II yanuthone that is 5,6-epoxy-cyclohex-2-en-1-one which is substituted at positions 3, 4, and 6 by methoxy, hydroxy, and trans,trans-farnesyl groups, respectively (the 4S,5R,6R stereoisomer). Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 51.7 +-4.7 muM). tmp52fbn6jp_chebi_relaxed.owl yanuthone X2|yanuthone-X2|(1R,5S,6R)-5-hydroxy-4-methoxy-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-7-oxabicyclo[4.1.0]hept-3-en-2-one 0 C22H32O4 InChI=1S/C22H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-22-19(23)14-18(25-5)20(24)21(22)26-22/h8,10,12,14,20-21,24H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+/t20-,21-,22+/m1/s1 URXBIEAAUGXNIJ-ITGDQCKOSA-N 360.488 360.23006 C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)OC)=O)/CCC=C(C)C PMID:25293978 chebi_ontology owl:Class CHEBI:133081 biolink:NamedThing class II yanuthone Any yanuthone whose 5,6-epoxycyclohex-2-en-1-one core is either unsubstituted at position 3 or is not attached to the 3-substituent by a carbon-carbon bond. tmp52fbn6jp_chebi_relaxed.owl class II yanuthones|class 2 yanuthone|class 2 yanuthones PMID:25293978|PMID:24684908 chebi_ontology owl:Class CHEBI:152016 biolink:NamedThing N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6R)-3-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide tmp52fbn6jp_chebi_relaxed.owl 2-acetamido-2-deoxy-alpha-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galacto-hexopyranosyl-(1->3)-alpha-D-galacto-hexopyranosyl-(1->3)-beta-D-galacto-hexopyranosyl-(1->4)-beta-D-gluco-hexopyranose|GalNAc(a1-3)GalNAc(b1-3)Gal(a1-3)Gal(b1-4)b-Glc|WURCS=2.0/5,5,4/[a2122h-1b_1-5][a2112h-1b_1-5][a2112h-1a_1-5][a2112h-1b_1-5_2*NCC/3=O][a2112h-1a_1-5_2*NCC/3=O]/1-2-3-4-5/a4-b1_b3-c1_c3-d1_d3-e1 0 C34H58N2O26 InChI=1S/C34H58N2O26/c1-8(42)35-15-21(48)17(44)10(3-37)55-31(15)60-27-16(36-9(2)43)32(56-11(4-38)18(27)45)61-28-19(46)12(5-39)58-34(24(28)51)62-29-20(47)13(6-40)57-33(25(29)52)59-26-14(7-41)54-30(53)23(50)22(26)49/h10-34,37-41,44-53H,3-7H2,1-2H3,(H,35,42)(H,36,43)/t10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33+,34-/m1/s1 ZMUJEZDWGFHNDB-OUVVIZGESA-N 910.826 910.32778 O([C@@H]1[C@@H](O)[C@@H](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)O[C@@H]([C@@H]1O)CO)[C@@H]4O[C@@H]([C@H](O)[C@H](O[C@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5NC(=O)C)CO)[C@H]4NC(=O)C)CO GlyTouCan:G51197ZR|GlyGen:G51197ZR chebi_ontology owl:Class CHEBI:158154 biolink:NamedThing Ile-Ala-Pro tmp52fbn6jp_chebi_relaxed.owl (2R)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid 0 C14H25N3O4 InChI=1S/C14H25N3O4/c1-4-8(2)11(15)12(18)16-9(3)13(19)17-7-5-6-10(17)14(20)21/h8-11H,4-7,15H2,1-3H3,(H,16,18)(H,20,21)/t8-,9-,10+,11-/m0/s1 CWFMWBHMIMNZLN-MMWGEVLESA-N 299.371 299.18451 O=C(N1[C@H](CCC1)C(O)=O)[C@@H](NC(=O)[C@@H](N)[C@H](CC)C)C Chemspider:9533407 chebi_ontology owl:Class CHEBI:6023 biolink:NamedThing Isolobinine tmp52fbn6jp_chebi_relaxed.owl Isolobinine 0 C18H25NO2 InChI=1S/C18H25NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-10,15-17,20H,3,11-13H2,1-2H3/t15-,16+,17?/m1/s1 SEUNPTJHBYYPOX-GARXDOFDSA-N 287.397 287.18853 CCC(O)C[C@H]1C=CC[C@@H](CC(=O)c2ccccc2)N1C KEGG:C10153|KNApSAcK:C00002048|CAS:530-12-1 chebi_ontology owl:Class CHEBI:22187 biolink:NamedThing acetophenones A class or aromatic ketone consisting of acetophenone, PhC(=O)CH3, and its substituted derivatives. tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:7772 biolink:NamedThing omeprazole A racemate comprising equimolar amounts of (R)- and (S)-omeprazole. tmp52fbn6jp_chebi_relaxed.owl Belmazol|Omebeta|Emeproton|OMZ|Ulcesep|Omapren|Desec|rac-5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole|OMEP|Ceprandal|omeprazole|Antra|Ultop|Audazol|Procelac|Prazidec|Gastrimut|Gasec|OMP|Sanamidol|Olit|Losec|Ulceral|omeprazolum|Inhibitron|5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole|Indurgan|omeprazol|Elgam|Danlox PMID:18448060|PMID:11321383|PMID:19327607|PMID:15586641|PMID:11962536|PMID:18294333|PMID:19166730|PMID:19517893|PMID:14708212|PMID:11060758|PMID:11208500|PMID:15684503|PMID:16276979|PMID:15004262|PMID:11304936|PMID:18416943|PMID:14616415|PMID:16397810|PMID:16080278|PMID:11210716|PMID:19383986|PMID:16380990|PMID:19150046|Beilstein:3628192|PMID:19801857|PMID:11807212|PMID:13680386|PMID:12072663|PMID:18366242|PMID:15707461|VSDB:1827|PMID:16259581|PMID:19176055|PMID:18498918|PMID:16129922|Wikipedia:Omeprazole|PMID:17384694|Patent:US4255431|PMID:11774962|PMID:16998872|PMID:16440530|Reaxys:3628192|PMID:19236757|CAS:73590-58-6|PMID:11395292|PMID:16386527|PMID:15125696|PMID:18616070|PMID:12135028|PMID:19746659|PMID:12683615|PMID:18571645|PMID:15774534|PMID:19796313|Patent:US5693818|PMID:11700946|PMID:19937171|PMID:17049542|PMID:19470853|Patent:EP5129|PMID:18520598|PMID:12235248|PMID:11568514|PMID:18818790|PMID:11903739|PMID:11404722|PMID:12495367|PMID:11851112|PMID:18793272|PMID:11459434|PMID:15598025|KEGG:C07324|DrugBank:DB00338|PMID:17532167|PMID:14725575|PMID:19434360|KEGG:D00455 chebi_ontology owl:Class CHEBI:81673 biolink:NamedThing 7,9,12-Octaketide intermediate 1 tmp52fbn6jp_chebi_relaxed.owl 0 C16H17O8S 369.36600 369.06441 CC(=O)CC(=O)C1C(=O)CC(=O)CC1(O)CC(=O)CC(=O)CC(=O)S[*] KEGG:C18327 chebi_ontology owl:Class CHEBI:174740 biolink:NamedThing Isosativan tmp52fbn6jp_chebi_relaxed.owl 5-methoxy-2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)phenol 0 C17H18O4 InChI=1S/C17H18O4/c1-19-13-5-6-15(16(18)8-13)12-7-11-3-4-14(20-2)9-17(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3 FWAWTPASGRNXTO-UHFFFAOYSA-N 286.327 286.12051 O1CC(CC2=C1C=C(OC)C=C2)C3=C(O)C=C(OC)C=C3 HMDB:HMDB0034024|Chemspider:514319|LIPID_MAPS_instance:LMPK12080030 chebi_ontology owl:Class CHEBI:117151 biolink:NamedThing 6-(2-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid 2-methylpropyl ester tmp52fbn6jp_chebi_relaxed.owl 0 C17H21ClN2O3 InChI=1S/C17H21ClN2O3/c1-10(2)9-23-16(21)14-11(3)20(4)17(22)19-15(14)12-7-5-6-8-13(12)18/h5-8,10,15H,9H2,1-4H3,(H,19,22) WCWVXPGDIKVTPC-UHFFFAOYSA-N 336.814 336.12407 CC1=C(C(NC(=O)N1C)C2=CC=CC=C2Cl)C(=O)OCC(C)C LINCS:LSM-28600 chebi_ontology owl:Class CHEBI:78574 biolink:NamedThing pyrimidinecarboxylic acid Any pyrimidine that bears one or more carboxylic acid substituents. tmp52fbn6jp_chebi_relaxed.owl pyrimidinecarboxylic acids chebi_ontology owl:Class CHEBI:69076 biolink:NamedThing linderadin tmp52fbn6jp_chebi_relaxed.owl 0 C15H16O5 InChI=1S/C15H16O5/c1-7-6-17-8-5-14(2)9(19-14)3-4-15-12(20-15)11(10(7)8)18-13(15)16/h6,9,11-12H,3-5H2,1-2H3/t9-,11+,12-,14+,15+/m1/s1 XADIBULSXQTZTI-OGGHUHLFSA-N 276.28450 276.09977 [H][C@@]12CC[C@]34O[C@@H]3[C@@]([H])(OC4=O)c3c(C)coc3C[C@]1(C)O2 PMID:22148193 chebi_ontology owl:Class CHEBI:46926 biolink:NamedThing dioxanes tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:156710 biolink:NamedThing N-[(2R,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(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-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]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide tmp52fbn6jp_chebi_relaxed.owl 6-deoxy-alpha-L-galacto-hexopyranosyl-(1->2)-beta-D-galacto-hexopyranosyl-(1->3)-[6-deoxy-alpha-L-galacto-hexopyranosyl-(1->2)]-beta-D-galacto-hexopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->6)]-2-acetamido-2-deoxy-alpha-D-galacto-hexopyranose|Fuc(a1-2)Gal(b1-3)[Fuc(a1-2)]Gal(b1-3)[GlcNAc(b1-3)GlcNAc(b1-6)]a-GalNAc|WURCS=2.0/4,7,6/[a2112h-1a_1-5_2*NCC/3=O][a2112h-1b_1-5][a1221m-1a_1-5][a2122h-1b_1-5_2*NCC/3=O]/1-2-3-2-3-4-4/a3-b1_a6-f1_b2-c1_b3-d1_d2-e1_f3-g1 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)79-47(40)83-39-29(64)19(9-55)80-48(41(39)85-46-36(71)33(68)25(60)12(2)75-46)82-37-22(50-14(4)57)42(72)76-20(30(37)65)10-73-43-23(51-15(5)58)38(28(63)18(8-54)77-43)81-44-21(49-13(3)56)31(66)26(61)16(6-52)78-44/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 OJMKPTYUGSBFKU-SQEYPZAMSA-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]2O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)CO)[C@H]1O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO)[C@H]5[C@@H](O)[C@H](O[C@H](O)[C@@H]5NC(=O)C)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]6NC(=O)C)CO GlyGen:G18695QD|GlyTouCan:G18695QD chebi_ontology owl:Class CHEBI:176569 biolink:NamedThing brachialactone A tetracyclic diterpenoid with formula C20H30O4. It is a nitrification inhibitor isolated from root exudates of Brachiaria humidicola. tmp52fbn6jp_chebi_relaxed.owl [3R,4aS,5S,6aR,9R,9aS,11(11a)E,12R]-12-hydroxy-12-(hydroxymethyl)-6a-methyl-9-(propan-2-yl)-4,4a,5,6,6a,7,8,9,9a,10-decahydro-3,5-methanocyclopenta[5,6]cycloocta[1,2-c]pyran-1(3H)-one 0 C20H30O4 InChI=1S/C20H30O4/c1-11(2)12-6-7-19(3)9-16-14-8-17(20(16,23)10-21)24-18(22)13(14)4-5-15(12)19/h4,11-12,14-17,21,23H,5-10H2,1-3H3/b13-4+/t12-,14-,15+,16+,17-,19-,20+/m1/s1 GWNHAMYTHQFCMC-AAUVUIHKSA-N 334.456 334.21441 [H][C@@]12C[C@]3([H])\C(=C/C[C@@]4([H])[C@H](CC[C@]4(C)C[C@]3([H])[C@@]1(O)CO)C(C)C)C(=O)O2 PMID:32663650|PMID:23118123|PMID:19805171 chebi_ontology owl:Class CHEBI:157913 biolink:NamedThing Ala-Ala-Asn tmp52fbn6jp_chebi_relaxed.owl (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid 0 C10H18N4O5 InChI=1S/C10H18N4O5/c1-4(11)8(16)13-5(2)9(17)14-6(10(18)19)3-7(12)15/h4-6H,3,11H2,1-2H3,(H2,12,15)(H,13,16)(H,14,17)(H,18,19)/t4-,5-,6-/m0/s1 AAQGRPOPTAUUBM-ZLUOBGJFSA-N 274.277 274.12772 O=C(N[C@@H](CC(=O)N)C(O)=O)[C@@H](NC(=O)[C@@H](N)C)C chebi_ontology owl:Class CHEBI:31231 biolink:NamedThing Arachidonoyl dopamine tmp52fbn6jp_chebi_relaxed.owl Arachidonoyl dopamine 0 C28H41NO3 InChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,15-16,20-21,24,30-31H,2-5,8,11,14,17-19,22-23H2,1H3,(H,29,32)/b7-6-,10-9-,13-12-,16-15- MVVPIAAVGAWJNQ-DOFZRALJSA-N 439.631 439.30864 CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCc1ccc(O)c(O)c1 KEGG:C12271 chebi_ontology owl:Class CHEBI:71942 biolink:NamedThing EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor An EC 3.1.4.* (phosphoric diester hydrolase) inhibitor that blocks the action of 3',5'-cyclic-GMP phosphodiesterase (EC 3.1.4.35). tmp52fbn6jp_chebi_relaxed.owl cGMP phosphodiesterase inhibitor|PDE5 inhibitors|cyclic GMP phosphodiesterase inhibitor|cyclic GMP phosphodiesterase inhibitors|phosphodiesterase 5 inhibitor|guanosine cyclic 3',5'-phosphate phosphodiesterase inhibitors|PDE5 inhibitor|guanosine cyclic 3',5'-phosphate phosphodiesterase inhibitor|cyclic 3',5'-GMP phosphodiesterase inhibitors|EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitors|phosphodiesterase 5 inhibitors|type 5 phosphodiesterase inhibitors|EC 3.1.4.35 inhibitor|cyclic guanosine 3',5'-phosphate phosphodiesterase inhibitor|3',5'-cyclic-GMP phosphodiesterase (EC 3.1.4.35) inhibitors|cGMP phosphodiesterase inhibitors|cGMP-PDE inhibitors|cyclic guanosine 3',5'-phosphate phosphodiesterase inhibitors|EC 3.1.4.35 inhibitors|cyclic guanosine 3',5'-monophosphate phosphodiesterase inhibitor|phosphodiesterase V inhibitors|cGMP-PDE inhibitor|phosphodiesterase V inhibitor|cyclic 3',5'-GMP phosphodiesterase inhibitor|type 5 phosphodiesterase inhibitor|3',5'-cyclic-GMP phosphodiesterase (EC 3.1.4.35) inhibitor|cyclic guanosine 3',5'-monophosphate phosphodiesterase inhibitors|3',5'-cyclic-GMP 5'-nucleotidohydrolase inhibitor|3',5'-cyclic-GMP 5'-nucleotidohydrolase inhibitors Wikipedia:PDE5_inhibitor|PMID:23346948|PMID:23343170|PMID:22996758|Wikipedia:CGMP-specific_phosphodiesterase_type_5 chebi_ontology owl:Class CHEBI:50218 biolink:NamedThing EC 3.1.4.* (phosphoric diester hydrolase) inhibitor An EC 3.1.* (ester hydrolase) inhibitor that interferes with the action of a phosphoric diester hydrolase (EC 3.1.4.*). tmp52fbn6jp_chebi_relaxed.owl EC 3.1.4.* (phosphoric diester hydrolase) inhibitors|phosphoric diester hydrolase (EC 3.1.4.*) inhibitors|phosphodiesterase inhibitor|phosphoric diester hydrolase inhibitor|phosphodiesterase inhibitors|phosphoric diester hydrolase inhibitors|phosphoric diester hydrolase (EC 3.1.4.*) inhibitor CHEBI:76774 chebi_ontology owl:Class CHEBI:181244 biolink:NamedThing H-gamma-Glu-Tyr-OH tmp52fbn6jp_chebi_relaxed.owl 2-amino-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid 0 C14H18N2O6 InChI=1S/C14H18N2O6/c15-10(13(19)20)5-6-12(18)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,18)(H,19,20)(H,21,22) VVLXCWVSSLFQDS-UHFFFAOYSA-N 310.306 310.11649 O=C(NC(CC1=CC=C(O)C=C1)C(O)=O)CCC(N)C(O)=O Chemspider:85142 chebi_ontology owl:Class CHEBI:72618 biolink:NamedThing taraxastane A triterpene resulting from the migration of a methyl group in ring E of the oleanane precursor. It is a stereoisomer of the triterpene ursane (18alpha,19alpha,20beta-ursane). tmp52fbn6jp_chebi_relaxed.owl (18alpha,19alpha,20beta)-ursane 0 C30H52 InChI=1S/C30H52/c1-20-12-16-27(5)18-19-29(7)22(25(27)21(20)2)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,9-19H2,1-8H3/t20-,21+,22+,23-,24+,25+,27+,28-,29+,30+/m0/s1 OOTXFYSZXCPMPG-DJRORNMDSA-N 412.73390 412.40690 [H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@H](C)[C@@H](C)[C@]21[H] Reaxys:2562717 chebi_ontology owl:Class CHEBI:137760 biolink:NamedThing 3beta-hydroxy-7-oxo-5alpha-cholan-24-oic acid tmp52fbn6jp_chebi_relaxed.owl 0 C24H38O4 InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,22+,23+,24-/m1/s1 DXOCDBGWDZAYRQ-KRYSTCSFSA-N 390.557 390.27701 C1C[C@@H](C[C@@]2(CC([C@@]3([C@](CC[C@]4([C@]3(CC[C@@]4([C@@](CCC(=O)O)(C)[H])[H])[H])C)([C@@]12C)[H])[H])=O)[H])O LIPID_MAPS_instance:LMST04010152 chebi_ontology owl:Class CHEBI:3098 biolink:NamedThing bile acid Any member of a group of hydroxy-5beta-cholanic acids occuring in bile, where they are present as the sodium salts of their amides with glycine or taurine. In mammals bile acids almost invariably have 5beta-configuration. tmp52fbn6jp_chebi_relaxed.owl bile acids|Bile salt|5beta-bile acids|Bile acid|Gallensaeure|Gallensaeuren|5beta-bile acid KEGG:C01558 chebi_ontology owl:Class CHEBI:75654 biolink:NamedThing 5-(carboxymethyl)uridine Uridine bearing an additional carboxymethyl substituent at position 5. tmp52fbn6jp_chebi_relaxed.owl 2,4-dioxo-1-beta-D-ribofuranosyl-1,2,3,4-tetrahydropyrimidin-5-ylacetic acid|5-(carboxymethyl)uridine|1-(beta-D-ribofuranosyl)-5-(carboxymethyl)uracil|5-carboxymethyluridine 0 C11H14N2O8 InChI=1S/C11H14N2O8/c14-3-5-7(17)8(18)10(21-5)13-2-4(1-6(15)16)9(19)12-11(13)20/h2,5,7-8,10,14,17-18H,1,3H2,(H,15,16)(H,12,19,20)/t5-,7-,8-,10-/m1/s1 FAWQJBLSWXIJLA-VPCXQMTMSA-N 302.23750 302.07502 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(CC(O)=O)c(=O)[nH]c1=O PMID:6265045|PMID:5489769|PMID:4300701|Reaxys:963803|CAS:20964-06-1|PMID:21285950 chebi_ontology owl:Class CHEBI:27242 biolink:NamedThing uridines tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:39731 biolink:NamedThing D-sorbose 1,6-bisphosphate tmp52fbn6jp_chebi_relaxed.owl 1,6-di-O-phosphono-D-sorbose|D-sorbose 1,6-bis(dihydrogen phosphate) 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 Beilstein:4820637|PDBeChem:2FP chebi_ontology owl:Class CHEBI:24970 biolink:NamedThing ketohexose bisphosphate tmp52fbn6jp_chebi_relaxed.owl ketohexose bisphosphates|ketohexose bisphosphate chebi_ontology owl:Class CHEBI:147798 biolink:NamedThing alpha-D-Glcp-(1->4)-[alpha-D-Glcp-(1->6)]-beta-D-Glcp A alpha-D-Glcp-(1->4)-[alpha-D-Glcp-(1->6)]-D-Glcp which has beta- configuration at the anomeric carbon. tmp52fbn6jp_chebi_relaxed.owl alpha-D-glucopyranosyl-(1->4)-[alpha-D-glucopyranosyl-(1->6)]-beta-D-glucopyranose|WURCS=2.0/2,3,2/[a2122h-1b_1-5][a2122h-1a_1-5]/1-2-2/a4-b1_a6-c1|Glc(a1-4)[Glc(a1-6)]b-Glc|alpha-D-gluco-hexopyranosyl-(1->4)-[alpha-D-gluco-hexopyranosyl-(1->6)]-beta-D-gluco-hexopyranose|(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol 0 C18H32O16 InChI=1S/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-15(11(25)12(26)16(29)31-6)34-18-14(28)10(24)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16-,17+,18-/m1/s1 OMDQUFIYNPYJFM-ASNDPZRISA-N 504.438 504.16903 O([C@@H]1[C@H](O[C@@H](O)[C@H](O)[C@H]1O)CO[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 GlyGen:G12155KE|GlyTouCan:G12155KE chebi_ontology owl:Class CHEBI:147961 biolink:NamedThing alpha-D-Glcp-(1->4)-[alpha-D-Glcp-(1->6)]-D-Glcp A glucotriose that is D-glucopyranose in which the hydroxy groups at positions 4 and 6 have each been converted into the corresponding alpha-D-glucopyranosyl derivative. tmp52fbn6jp_chebi_relaxed.owl Glc(a1-4)[Glc(a1-6)]Glc|WURCS=2.0/2,3,2/[a2122h-1x_1-5][a2122h-1a_1-5]/1-2-2/a4-b1_a6-c1|alpha-D-glucopyranosyl-(1->4)-[alpha-D-glucopyranosyl-(1->6)]-D-glucopyranose|(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R)-4,5,6-trihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol|alpha-D-gluco-hexopyranosyl-(1->4)-[alpha-D-gluco-hexopyranosyl-(1->6)]-D-gluco-hexopyranose 0 C18H32O16 InChI=1S/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-15(11(25)12(26)16(29)31-6)34-18-14(28)10(24)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16?,17+,18-/m1/s1 OMDQUFIYNPYJFM-UCFFOQEWSA-N 504.438 504.16903 O([C@@H]1[C@H](OC(O)[C@H](O)[C@H]1O)CO[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 GlyGen:G18721GF|GlyTouCan:G18721GF|KEGG:G01031 chebi_ontology owl:Class CHEBI:30221 biolink:NamedThing helium(.1+) tmp52fbn6jp_chebi_relaxed.owl helium(.1+)|helium cation|He(.+) +1 He InChI=1S/He/q+1 QLNXTEZOQCZJBA-UHFFFAOYSA-N 4.00260 4.00260 [He+] CAS:14234-48-1|Gmelin:15191 chebi_ontology owl:Class CHEBI:33315 biolink:NamedThing monoatomic helium tmp52fbn6jp_chebi_relaxed.owl elemental helium 0 He 4.003 4.00260 chebi_ontology owl:Class CHEBI:71617 biolink:NamedThing alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S An amino trisaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl and 6-sulfated N-acetyl-beta-D-gluosamine residues linked sequentially (2->3) and (1->4). tmp52fbn6jp_chebi_relaxed.owl alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc6S|Neu5Acalpha2-3Galbeta1-4[6OSO3]GlcNAcbeta|N-acetyl-alpha-D-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-6-O-sulfo-beta-D-glucosamine|Neu5Aca2-3Galb1-4(6S)GlcNAcb|5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranose 0 C25H42N2O22S InChI=1S/C25H42N2O22S/c1-7(30)26-13-9(32)3-25(24(39)40,48-20(13)15(34)10(33)4-28)49-21-16(35)11(5-29)46-23(18(21)37)47-19-12(6-44-50(41,42)43)45-22(38)14(17(19)36)27-8(2)31/h9-23,28-29,32-38H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,39,40)(H,41,42,43)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20+,21-,22+,23-,25-/m0/s1 QGPPPQOFIQXQES-SDJLXEQRSA-N 754.66600 754.19499 [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2COS(O)(=O)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO PMID:25568069|PMID:31537530|PMID:19443021 chebi_ontology owl:Class CHEBI:37909 biolink:NamedThing oligosaccharide sulfate Any carbohydrate sulfate that is an oligosaccharide carrying at least one O-sulfo substituent. tmp52fbn6jp_chebi_relaxed.owl oligosaccharide sulfates chebi_ontology owl:Class CHEBI:73764 biolink:NamedThing 2-[3-carboxy-3-(dimethylamino)propyl]-L-histidine A L-histidine derivative that is L-histidine substituted at poisition 2 (on the imidazole ring) by a 3-carboxy-3-(dimethylamino)propyl group. tmp52fbn6jp_chebi_relaxed.owl 2-[3-carboxy-3-(dimethylamino)propyl]-L-histidine 0 C12H20N4O4 InChI=1S/C12H20N4O4/c1-16(2)9(12(19)20)3-4-10-14-6-7(15-10)5-8(13)11(17)18/h6,8-9H,3-5,13H2,1-2H3,(H,14,15)(H,17,18)(H,19,20)/t8-,9?/m0/s1 GFBGZDGVFNNXRE-IENPIDJESA-N 284.31160 284.14846 CN(C)C(CCc1ncc(C[C@H](N)C(O)=O)[nH]1)C(O)=O chebi_ontology owl:Class CHEBI:84076 biolink:NamedThing L-histidine derivative A proteinogenic amino acid derivative resulting from the formal reaction of L-histidine at the amino group, carboxy group, or the imidazolyl moiety, or from the replacement of any hydrogen of L-histidine by a heteroatom. tmp52fbn6jp_chebi_relaxed.owl L-histidine derivatives chebi_ontology owl:Class CHEBI:67907 biolink:NamedThing rel-2alpha,3beta,23-trihydroxy-19-oxo-18,19-seco-12,17-dien-28-norursane A tetracyclic triterpenoid of the 8,19-seco-ursane-type skeleton isolated from the leaves of Rosa laevigata. tmp52fbn6jp_chebi_relaxed.owl rel-(3R)-5-[(4aS,4bR,6aR,7R,8R,9R,10aR,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl]-3-methylpentan-2-one 0 C29H46O4 InChI=1S/C29H46O4/c1-18(19(2)31)7-8-20-11-13-28(5)21(15-20)9-10-24-26(3)16-22(32)25(33)27(4,17-30)23(26)12-14-29(24,28)6/h9,15,18,22-25,30,32-33H,7-8,10-14,16-17H2,1-6H3/t18-,22-,23-,24-,25+,26+,27+,28-,29-/m1/s1 CLYJOENFDBUFKF-JAJNDCFVSA-N 458.67310 458.33961 C[C@H](CCC1=CC2=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)C(C)=O PMID:21384845 chebi_ontology owl:Class CHEBI:165531 biolink:NamedThing N-Arachidonoyl histidine tmp52fbn6jp_chebi_relaxed.owl (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid 0 C26H39N3O3 InChI=1S/C26H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(30)29-24(26(31)32)20-23-21-27-22-28-23/h6-7,9-10,12-13,15-16,21-22,24H,2-5,8,11,14,17-20H2,1H3,(H,27,28)(H,29,30)(H,31,32)/b7-6-,10-9-,13-12-,16-15-/t24-/m0/s1 ABUCWBYLNFOFEI-UGLSNKNVSA-N 441.616 441.29914 O=C(N[C@@H](CC=1NC=NC1)C(O)=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC LIPID_MAPS_instance:LMFA08020131 chebi_ontology owl:Class CHEBI:24599 biolink:NamedThing histidine derivative An amino acid derivative resulting from reaction of histidine at the amino group or the carboxy group, or from the replacement of any hydrogen of histidine by a heteroatom. The definition normally excludes peptides containing alanine residues. tmp52fbn6jp_chebi_relaxed.owl histidine derivatives chebi_ontology owl:Class CHEBI:87779 biolink:NamedThing (3S)-3-hydroxytetracosanoyl-CoA A 3-hydroxytetracosanoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S)-3-hydroxytetracosanoic acid. tmp52fbn6jp_chebi_relaxed.owl (3S)-3-hydroxytetracosanoyl-coenzyme A|3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxytetracosanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}|(3S)-3-hydroxylignoceroyl-CoA|(3S)-3-hydroxylignoceroyl-coenzyme A 0 C45H82N7O18P3S InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t33-,34+,38+,39+,40-,44+/m0/s1 QIBKBVRVOFIKLN-JFUOOTSJSA-N 1134.158 1133.46499 [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O chebi_ontology owl:Class CHEBI:65051 biolink:NamedThing 3-hydroxytetracosanoyl-CoA(4-) A 3-hydroxy fatty acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxytetracosanoyl-CoA; the major species at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl 3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxytetracosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}|3-hydroxytetracosanoyl-CoA (4-)|3-hydroxytetracosanoyl-coenzyme A(4-)|3-hydroxy-C24-CoA(4-) -4 C45H78N7O18P3S InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t33?,34-,38-,39-,40+,44-/m1/s1 QIBKBVRVOFIKLN-SBPVGHMXSA-J 1130.12300 1129.43589 CCCCCCCCCCCCCCCCCCCCCC(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:136463 biolink:NamedThing erucifoline N-oxide A pyrrolizine alkaloid that is erucifoline in which the tertiary amino function has been oxidised to the corresponding N-oxide. tmp52fbn6jp_chebi_relaxed.owl (5aR,8Z,9aS,10aR,13bR)-8-ethylidene-9a-(hydroxymethyl)-10a-methyl-3-oxo-2,4,5,5a,8,9,9a,10a,13,13b-decahydro-3H-3lambda(5)-oxireno[8,9][1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-7,11-dione 0 C18H23NO7 InChI=1S/C18H23NO7/c1-3-11-8-18(10-20)17(2,26-18)16(22)24-9-12-4-6-19(23)7-5-13(14(12)19)25-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3-/t13-,14-,17+,18+,19?/m1/s1 IJAULDQGSBFPPG-HHXOVEJCSA-N 365.378 365.14745 C/1(\C[C@]2(O[C@]2(C(=O)OCC3=CC[N+]4(CC[C@@H](OC1=O)[C@@]34[H])[O-])C)CO)=C/C Reaxys:19963002|PMID:18220326 chebi_ontology owl:Class CHEBI:134363 biolink:NamedThing tertiary amine oxide An N-oxide where there are three organic groups bonded to the nitrogen atom. tmp52fbn6jp_chebi_relaxed.owl tertiary amine oxides 0 NOR3 30.006 29.99799 *[N+](*)([O-])* Patent:EP1068179|Patent:EP0866058|Patent:EP0545208|Patent:US4206204|Patent:EP0757983|Patent:WO9950236 chebi_ontology owl:Class CHEBI:64319 biolink:NamedThing threo-5-hydroxy-DL-lysine A racemate comprising equal amounts of threo-5-hydroxy-D- and -L-lysine. tmp52fbn6jp_chebi_relaxed.owl rac-(2R,5R)-2,6-diamino-5-hydroxyhexanoic acid|allo-5-hydroxy-DL-lysine|rac-(5R)-5-hydroxy-D-lysine|DL-aHyl|allo-hydroxy-DL-lysine chebi_ontology owl:Class CHEBI:124049 biolink:NamedThing N-[(3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(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]methanesulfonamide tmp52fbn6jp_chebi_relaxed.owl 0 C31H45N3O8S InChI=1S/C31H45N3O8S/c1-21-16-34(22(2)19-35)31(36)26-15-25(32-43(5,37)38)10-12-27(26)42-23(3)8-6-7-13-39-30(21)18-33(4)17-24-9-11-28-29(14-24)41-20-40-28/h9-12,14-15,21-23,30,32,35H,6-8,13,16-20H2,1-5H3/t21-,22-,23+,30-/m1/s1 KQLDLPDWVHVVHP-ORVIQXKCSA-N 619.772 619.29274 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=CC4=C(C=C3)OCO4 LINCS:LSM-35491 chebi_ontology owl:Class CHEBI:123301 biolink:NamedThing 3-[4-(4-chlorophenyl)-1-piperazinyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione tmp52fbn6jp_chebi_relaxed.owl 0 C21H22ClN3O3 InChI=1S/C21H22ClN3O3/c1-28-18-8-6-17(7-9-18)25-20(26)14-19(21(25)27)24-12-10-23(11-13-24)16-4-2-15(22)3-5-16/h2-9,19H,10-14H2,1H3 VRAPZTFJWHSKHS-UHFFFAOYSA-N 399.871 399.13497 COC1=CC=C(C=C1)N2C(=O)CC(C2=O)N3CCN(CC3)C4=CC=C(C=C4)Cl LINCS:LSM-34743 chebi_ontology owl:Class CHEBI:38405 biolink:NamedThing antiogenin tmp52fbn6jp_chebi_relaxed.owl 3beta,5,12beta,14-tetrahydroxy-5beta-card-20(22)-enolide 0 C23H34O6 InChI=1S/C23H34O6/c1-20-6-3-14(24)11-22(20,27)7-4-16-17(20)10-18(25)21(2)15(5-8-23(16,21)28)13-9-19(26)29-12-13/h9,14-18,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21-,22-,23-/m0/s1 ULRMPWVHLRZNOY-CFVFHYIWSA-N 406.51246 406.23554 [H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)C1=CC(=O)OC1 Beilstein:1692913 chebi_ontology owl:Class CHEBI:36862 biolink:NamedThing 14beta-hydroxy steroid A 14-hydroxy steroid in which the hydroxy group has a beta-configuration. tmp52fbn6jp_chebi_relaxed.owl 14beta-hydroxy steroids chebi_ontology owl:Class CHEBI:110868 biolink:NamedThing (3S,9R,10R)-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 tmp52fbn6jp_chebi_relaxed.owl 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+/m1/s1 HLAXWBUNQRUQJP-CYOUBLJMSA-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-22312 chebi_ontology owl:Class CHEBI:163224 biolink:NamedThing Ser-Leu-Asp tmp52fbn6jp_chebi_relaxed.owl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid 0 C13H23N3O7 InChI=1S/C13H23N3O7/c1-6(2)3-8(15-11(20)7(14)5-17)12(21)16-9(13(22)23)4-10(18)19/h6-9,17H,3-5,14H2,1-2H3,(H,15,20)(H,16,21)(H,18,19)(H,22,23)/t7-,8-,9-/m0/s1 NLOAIFSWUUFQFR-CIUDSAMLSA-N 333.341 333.15360 O=C(N[C@@H](CC(O)=O)C(O)=O)[C@@H](NC(=O)[C@@H](N)CO)CC(C)C chebi_ontology owl:Class CHEBI:65559 biolink:NamedThing callophycoic acid C A dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine-2-carboxylic acid with an isolated double bond between positions 6a and 7 and is substituted by a bromo, 2-[(1S,3S,6S)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]ethyl and a methyl group at positions 9, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. tmp52fbn6jp_chebi_relaxed.owl (9S,10S,10aR)-9-bromo-10-{2-[(1S,3S,6S)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]ethyl}-10-methyl-6,8,9,10,10a,11-hexahydrodibenzo[b,e]oxepine-2-carboxylic acid 0 C27H36Br2O4 InChI=1S/C27H36Br2O4/c1-25(2)21(27(4,32)12-10-22(25)28)9-11-26(3)19-14-18-13-16(24(30)31)5-7-20(18)33-15-17(19)6-8-23(26)29/h5-7,13,19,21-23,32H,8-12,14-15H2,1-4H3,(H,30,31)/t19-,21+,22+,23+,26+,27+/m1/s1 HKJSNLGQALZKKO-KXSKSBKOSA-N 584.38000 582.09804 [H][C@@]12Cc3cc(ccc3OCC1=CC[C@H](Br)[C@@]2(C)CC[C@@H]1[C@@](C)(O)CC[C@H](Br)C1(C)C)C(O)=O PMID:17715978|Chemspider:27023089|Reaxys:11167773 chebi_ontology owl:Class CHEBI:38926 biolink:NamedThing dibenzooxepine tmp52fbn6jp_chebi_relaxed.owl dibenzooxepines chebi_ontology owl:Class CHEBI:101745 biolink:NamedThing 1-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea tmp52fbn6jp_chebi_relaxed.owl 0 C27H39N5O4 InChI=1S/C27H39N5O4/c1-6-11-29-27(34)30-22-9-10-23-24(13-22)36-18-20(3)32(16-21-8-7-12-28-14-21)15-19(2)25(35-5)17-31(4)26(23)33/h7-10,12-14,19-20,25H,6,11,15-18H2,1-5H3,(H2,29,30,34)/t19-,20+,25+/m0/s1 CHKBOEGZXMMFCS-WZOHSFFVSA-N 497.631 497.30020 CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3=CN=CC=C3)C)OC)C LINCS:LSM-13107 chebi_ontology owl:Class CHEBI:138313 biolink:NamedThing (+)-kolavelool A member of the class of octahydronaphthalenes that is 1,2,3,4,4a,7,8,8a-octahydronaphthalene which is substituted at position 1 by a 3-hydroxy-3-methylpent-1-en-5-yl group and a methyl group, and by further methyl groups at positions 2, 4, and 5 (the 1R,2S,4aS,8aS stereoisomer; the stereochemistry at the tertiary alcohol was not determined). tmp52fbn6jp_chebi_relaxed.owl (+)-kolavelool|3-methyl-5-[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]pent-1-en-3-ol 0 C20H34O InChI=1S/C20H34O/c1-7-18(4,21)13-14-20(6)16(3)11-12-19(5)15(2)9-8-10-17(19)20/h7,9,16-17,21H,1,8,10-14H2,2-6H3/t16-,17+,18?,19+,20+/m0/s1 YBDUXZKWDIUNSG-JPNUPGBZSA-N 290.484 290.26097 [C@@]1([C@@H](C)CC[C@]2([C@@]1([H])CCC=C2C)C)(CCC(C=C)(O)C)C PMID:11678657|PMID:25694050|MetaCyc:CPD-20431|Reaxys:8930624 chebi_ontology owl:Class CHEBI:70002 biolink:NamedThing combretic acid A A pentacyclic triterpenoid that is 9beta,19-cyclolanostan-28-oic acid substituted by an acetyloxy group at position 7 and hydroxy groups at positions 3 and 25. It has been isolated from the leaves of Combretum quadrangulare. tmp52fbn6jp_chebi_relaxed.owl (4R*,7R*)-7-acetyloxy-3beta,25-dihydroxy-9beta,19-cyclolanostan-28-oic acid 0 C32H52O6 InChI=1S/C32H52O6/c1-19(9-8-12-27(3,4)37)21-10-13-29(6)25-22(38-20(2)33)17-23-30(7,26(35)36)24(34)11-14-31(23)18-32(25,31)16-15-28(21,29)5/h19,21-25,34,37H,8-18H2,1-7H3,(H,35,36)/t19-,21-,22+,23+,24+,25+,28-,29+,30+,31-,32+/m1/s1 LOKNWCZJYFDEAJ-CGWCZXMOSA-N 532.75170 532.37639 C[C@H](CCCC(C)(C)O)[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 PMID:21265555|Reaxys:21312861 chebi_ontology owl:Class CHEBI:97685 biolink:NamedThing N-[(2R,3S,6S)-6-[2-[(3,5-dichlorobenzoyl)amino]ethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C21H28Cl2N2O5 InChI=1S/C21H28Cl2N2O5/c22-15-9-14(10-16(23)11-15)20(27)24-6-3-17-1-2-18(19(12-26)30-17)25-21(28)13-4-7-29-8-5-13/h9-11,13,17-19,26H,1-8,12H2,(H,24,27)(H,25,28)/t17-,18-,19-/m0/s1 BBKVVMQWFBDXMC-FHWLQOOXSA-N 459.364 458.13753 C1C[C@@H]([C@@H](O[C@@H]1CCNC(=O)C2=CC(=CC(=C2)Cl)Cl)CO)NC(=O)C3CCOCC3 LINCS:LSM-9064 chebi_ontology owl:Class CHEBI:51443 biolink:NamedThing substituted cucurbituril tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:51430 biolink:NamedThing cucurbiturils Compounds based on cucurbituril skeleton. tmp52fbn6jp_chebi_relaxed.owl cucurbiturilos|cucurbituriles|Cucurbiturile chebi_ontology owl:Class CHEBI:21141 biolink:NamedThing Fe6S6 iron-sulfur cluster tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:30408 biolink:NamedThing iron-sulfur cluster An iron-sulfur cluster is a unit comprising two or more iron atoms and bridging sulfur ligands. tmp52fbn6jp_chebi_relaxed.owl Iron-sulfur cluster|iron-sulfur clusters|iron-sulfur cluster|[nFe-xS]|Iron-sulfur|Fe-S clusters COMe:BIM000452|KEGG:C00824 CHEBI:5976|CHEBI:24878 chebi_ontology owl:Class CHEBI:72302 biolink:NamedThing lomitapide(1+) An ammonium ion resulting from the protonation of the nitrogen of the tertiary amino group of lomitapide. tmp52fbn6jp_chebi_relaxed.owl 1-(4-{9-[(2,2,2-trifluoroethyl)carbamoyl]-9H-fluoren-9-yl}butyl)-4-({[4'-(trifluoromethyl)biphenyl-2-yl]carbonyl}amino)piperidinium|lomitapide cation +1 C39H38F6N3O2 InChI=1S/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49)/p+1 MBBCVAKAJPKAKM-UHFFFAOYSA-O 694.72830 694.28627 FC(F)(F)CNC(=O)C1(CCCC[NH+]2CCC(CC2)NC(=O)c2ccccc2-c2ccc(cc2)C(F)(F)F)c2ccccc2-c2ccccc12 chebi_ontology owl:Class CHEBI:43312 biolink:NamedThing N-methyl-L-isoleucine An N-methyl-L-amino acid that is L-isoleucine in which one of the hydrogens attached to the alpha-nitrogen is substituted by a methyl group. tmp52fbn6jp_chebi_relaxed.owl (2S,3S)-3-methyl-2-methylaminopentanoic acid|MeIle|N-methyl-L-isoleucine 0 C7H15NO2 InChI=1S/C7H15NO2/c1-4-5(2)6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t5-,6-/m0/s1 KSPIYJQBLVDRRI-WDSKDSINSA-N 145.19950 145.11028 CC[C@H](C)[C@H](NC)C(O)=O PDBeChem:IML|PMID:4105467|Reaxys:1722062|PMID:4857522|PMID:14336171 chebi_ontology owl:Class CHEBI:64350 biolink:NamedThing N-methylisoleucine An isoleucine derivative that is isoleucine in which one of the hydrogens attached to the alpha-nitrogen is substituted by a methyl group. tmp52fbn6jp_chebi_relaxed.owl 3-methyl-2-methylaminopentanoic acid|N-methylisoleucine|MeIle 0 C7H15NO2 InChI=1S/C7H15NO2/c1-4-5(2)6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10) KSPIYJQBLVDRRI-UHFFFAOYSA-N 145.19950 145.11028 CCC(C)C(NC)C(O)=O Reaxys:1722061|Patent:US5622934|Patent:US6015800 chebi_ontology owl:Class CHEBI:27343 biolink:NamedThing xylogalacturonan tmp52fbn6jp_chebi_relaxed.owl chebi_ontology owl:Class CHEBI:24174 biolink:NamedThing galacturonan tmp52fbn6jp_chebi_relaxed.owl galacturonans CHEBI:5260 chebi_ontology owl:Class CHEBI:141399 biolink:NamedThing quercetin 3-O-beta-D-glucopyranosyl-7-O-alpha-L-rhamnopyranoside tmp52fbn6jp_chebi_relaxed.owl quercetin 3-O-glucoside 7-O-rhamnoside 0 C27H30O16 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/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 OTUCXMIQUNROBJ-NVPNHPEKSA-N 610.519 610.15338 O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(=O)C=3C(OC2C4=CC=C(O)C(=C4)O)=CC(O[C@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C)=CC3O)CO chebi_ontology owl:Class CHEBI:26013 biolink:NamedThing pheromone A semiochemical used in olfactory communication between organisms of the same species eliciting a change in sexual or social behaviour. tmp52fbn6jp_chebi_relaxed.owl ectohormone|pheromone|feromone|pheromones PMID:23988175|Wikipedia:Pheromone chebi_ontology owl:Class CHEBI:26645 biolink:NamedThing semiochemical A molecular messenger released by an organism that affects the behaviour within or between species. tmp52fbn6jp_chebi_relaxed.owl semiochemicals Wikipedia:Semiochemical chebi_ontology owl:Class CHEBI:103572 biolink:NamedThing 4,4,4-trifluoro-N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide tmp52fbn6jp_chebi_relaxed.owl 0 C30H47F3N4O6 InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)35-23-10-11-25-24(15-23)28(40)37(21(4)18-38)16-20(3)26(42-14-8-7-9-22(5)43-25)17-36(6)27(39)12-13-30(31,32)33/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H2,34,35,41)/t20-,21-,22+,26-/m1/s1 NPRRWKGRZALGNG-ZUVQJFRASA-N 616.714 616.34477 C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F LINCS:LSM-14916 chebi_ontology owl:Class CHEBI:173885 biolink:NamedThing Nerolidyl acetate tmp52fbn6jp_chebi_relaxed.owl [(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] acetate 0 C17H28O2 InChI=1S/C17H28O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3/b15-12+ PRNJXUQTUSFYLV-NTCAYCPXSA-N 264.409 264.20893 O(C(CC/C=C(/CCC=C(C)C)\C)(C)C=C)C(=O)C HMDB:HMDB0039630|CAS:2306-78-7|Chemspider:4515778 chebi_ontology owl:Class CHEBI:179813 biolink:NamedThing 3E-Tetradecenyl acetate tmp52fbn6jp_chebi_relaxed.owl [(E)-tetradec-3-enyl] acetate 0 C16H30O2 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h12-13H,3-11,14-15H2,1-2H3/b13-12+ YUOMITSDDKQODR-OUKQBFOZSA-N 254.414 254.22458 O(CC\C=C\CCCCCCCCCC)C(=O)C LIPID_MAPS_instance:LMFA07010287|Chemspider:4515756 chebi_ontology owl:Class CHEBI:67860 biolink:NamedThing pescaprein XXX 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. tmp52fbn6jp_chebi_relaxed.owl (11S)-jalapinolic acid 11-O-alpha-L-rhamnopyranosyl-(1->3)-4-O-[3-O-(2S-methylbutanoyl)-alpha-L-rhamnopyranosyl-(1->4)]-O-[2-O-n-decanoyl]-alpha-L-rhamnopyranosyl-(1->4)-O-alpha-L-rhamnopyranosyl-(1->2)-O-beta-D-fucopyranoside-(1,2''-lactone) 0 C61H106O24 InChI=1S/C61H106O24/c1-10-13-15-16-18-22-27-31-40(63)80-55-54(85-57-46(69)44(67)41(64)33(5)73-57)50(83-58-48(71)51(43(66)35(7)74-58)81-56(72)32(4)12-3)37(9)77-61(55)82-49-36(8)76-60-53(47(49)70)79-39(62)30-26-23-20-17-19-21-25-29-38(28-24-14-11-2)78-59-52(84-60)45(68)42(65)34(6)75-59/h32-38,41-55,57-61,64-71H,10-31H2,1-9H3/t32-,33-,34+,35-,36-,37-,38-,41-,42-,43-,44+,45-,46+,47+,48+,49-,50-,51+,52+,53+,54+,55+,57-,58-,59-,60-,61-/m0/s1 FOEGAVYCKSBQPD-MRVDFAPOSA-N 1223.47990 1222.70740 CCCCCCCCCC(=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]3[C@@H]2O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC(=O)[C@@H](C)CC)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O PMID:21338052|Reaxys:21523277 chebi_ontology owl:Class CHEBI:63566 biolink:NamedThing pentasaccharide derivative An oligosaccharide derivative that is formally obtained from a pentasaccharide. tmp52fbn6jp_chebi_relaxed.owl pentasaccharide derivatives chebi_ontology owl:Class CHEBI:122251 biolink:NamedThing N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-oxanecarboxamide tmp52fbn6jp_chebi_relaxed.owl 0 C20H27N3O5 InChI=1S/C20H27N3O5/c24-13-18-17(23-20(26)15-5-9-27-10-6-15)2-1-16(28-18)11-19(25)22-12-14-3-7-21-8-4-14/h1-4,7-8,15-18,24H,5-6,9-13H2,(H,22,25)(H,23,26)/t16-,17-,18+/m0/s1 ZNNAKNJWDLOPKK-OKZBNKHCSA-N 389.446 389.19507 C1COCCC1C(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC=NC=C3 LINCS:LSM-33694 chebi_ontology owl:Class CHEBI:75900 biolink:NamedThing 5'-CTGC-3' A single-stranded DNA oligonucleotide comprised of one thymidine, one deoxyguanidine and two deoxycytidine residues connected by 3'->5' phosphodiester linkages in the sequence CTGC. tmp52fbn6jp_chebi_relaxed.owl 0 C38H50N13O23P3 InChI=1S/C38H50N13O23P3/c1-16-10-50(38(58)47-33(16)54)29-8-19(23(70-29)13-66-76(61,62)72-18-7-28(68-21(18)11-52)49-5-3-26(40)44-37(49)57)73-77(63,64)67-14-24-20(9-30(71-24)51-15-42-31-32(51)45-35(41)46-34(31)55)74-75(59,60)65-12-22-17(53)6-27(69-22)48-4-2-25(39)43-36(48)56/h2-5,10,15,17-24,27-30,52-53H,6-9,11-14H2,1H3,(H,59,60)(H,61,62)(H,63,64)(H2,39,43,56)(H2,40,44,57)(H,47,54,58)(H3,41,45,46,55)/t17-,18-,19-,20-,21+,22+,23+,24+,27+,28+,29+,30+/m0/s1 PZXSWIXRLNMAQW-OWCVDZIZSA-N 1149.79820 1149.23554 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)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3ccc(N)nc3=O)O2)c(=O)[nH]c1=O PMID:15557264 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. tmp52fbn6jp_chebi_relaxed.owl ssDNA fragment|single-strand DNA fragment chebi_ontology owl:Class CHEBI:61460 biolink:NamedThing UDP-beta-L-arabinofuranose A UDP-sugar having beta-L-arabinose as the sugar component. tmp52fbn6jp_chebi_relaxed.owl uridine 5'-diphospho-beta-L-arabinofuranose|uridine 5'-[3-(L-arabinofuranosyl) dihydrogen diphosphate]|UDP-beta-L-Araf 0 C14H22N2O16P2 InChI=1S/C14H22N2O16P2/c17-3-5-8(19)11(22)13(30-5)31-34(26,27)32-33(24,25)28-4-6-9(20)10(21)12(29-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1 QGNZSCRNMXQWNR-IAZOVDBXSA-N 536.27580 536.04446 OC[C@@H]1O[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](O)[C@H]1O PMID:17182701|MetaCyc:CPD-12511|PMID:20149347|PMID:20057139|Reaxys:8884933 chebi_ontology owl:Class CHEBI:17297 biolink:NamedThing UDP-sugar A pyrimidine nucleotide-sugar having UDP as the nucleotide component attached to an unspecified sugar via an anomeric diphosphate linkage. tmp52fbn6jp_chebi_relaxed.owl UDP-sugar|UDP-sugars|UDP-monosaccharide 0 C9H13N2O12P2R 403.154 402.99437 KEGG:C05227 CHEBI:9840|CHEBI:13500|CHEBI:22135 chebi_ontology owl:Class CHEBI:62639 biolink:NamedThing 2-cis,6-trans,10-trans-geranylgeranyl diphosphate(3-) The organophosphate oxoanion formed by global deprotonation of the diphosphate group in 2-cis,6-trans,10-trans-geranylgeranyl diphosphate; principal microspecies at pH 7.3. tmp52fbn6jp_chebi_relaxed.owl (2Z,6E,10E)-geranylgeranyl diphosphate|(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl diphosphate|di-trans,poly-cis-geranylgeranyl diphosphate|omega,E,E,Z-geranylgeranyl diphosphate -3 C20H33O7P2 InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15- OINNEUNVOZHBOX-KWBDAJKESA-K 447.41930 447.17180 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O MetaCyc:CPD0-1028 chebi_ontology owl:Class CHEBI:88155 biolink:NamedThing dipropionin A diglyceride resulting from the formal condensation of any two of the hydroxy groups of glycerol with the carboxy groups of two molecules of propionic acid (either R1 = H and R2 = propanoyl, or R1 = propanoyl and R2 = H). tmp52fbn6jp_chebi_relaxed.owl 1,2,3 propanetriol dipropionate|1,2,3 propanetriol dipropanoate|glycerol dipropanoate|glycerol dipropionate|glyceryl dipropanoate|glyceryl dipropionate|dipropanoylglycerol 0 C9H16O5 204.221 204.09977 O(CC(COC(=O)CC)O*)* PMID:15373841 chebi_ontology owl:Class CHEBI:85563 biolink:NamedThing lysophosphatidylcholine 6:0 A lysophosphatidylcholine in which the remaining acyl group is specified as hexanoyl (caproyl). If R1 is the acyl group and R2 is a hydrogen then the molecule is a 1-acyl-sn-glycero-3-phosphocholine. If R1 is a hydrogen and R2 is the acyl group then the molecule is a 2-acyl-sn-gl