CID	Caption	SMILES
5354212	The molecule is a steroid ester resulting from the formal condensation of the 17alpha-hydroxy function of 9,11-dioxo-17alpha,20-prostan-5-enoic acid with methanol. It is a steroid ester, an enone, an oxo steroid, a methyl ester, an alpha,beta-unsaturated monocarboxylic acid and an organic heterobicyclic compound.	N/A
53239731	The molecule is a branched amino tetrasaccharide consisting of a linear trisaccharide derivative of N-acetyl-beta-D-glucosamine at the reducing end having an alpha-L-fucosyl residue attached at the 3-position and an alpha-L-fucosyl-(1->2)-N-acetyl-beta-D-glucosaminyl moiety attached at the 6-position. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.	N/A
49859627	The molecule is an indolylmethylglucosinolate that is the conjugate base of 4-methoxyglucobrassicin. It is a conjugate base of a 4-methoxyglucobrassicin.	N/A
3955	The molecule is a monocarboxylic acid amide that is the dimethylamide of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylbutanoic acid. It has a role as a drug metabolite. It is a member of piperidines, a tertiary alcohol, a monocarboxylic acid amide and a member of monochlorobenzenes.	N/A
440649	The molecule is a thiamine phosphate having a 3-hydroxy-3-methylglutaryl group at the 2-position on the thiazole ring and an O-diphosphate moiety. It is a thiamine phosphate and a 1,3-thiazolium cation. It is a conjugate acid of a 2-(3-hydroxy-3-methylglutaryl)-2-methylthiamine diphosphate(2-).	N/A
5780	The molecule is the L-enantiomer of glucitol. It has a role as a Saccharomyces cerevisiae metabolite. It is an enantiomer of a D-glucitol.	N/A
52929771	The molecule is a 1-(alk-1Z-enyl)-sn-glycero-3-phosphate in which the alkyl group at position 1 is specified as (1Z)-octadecenyl. It is a conjugate acid of a 1-(1Z-octadecenyl)-sn-glycero-3-phosphate(2-).	N/A
56955923	The molecule is an organoarsonic acid anion. It is a conjugate base of a phenylarsonic acid. It is a conjugate acid of a phenylarsonate(2-).	N/A
69527	The molecule is a dodecanoate ester resulting from the formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of lauric acid. It has a role as a metabolite. It is a dodecanoate ester and a carboxylic ester. It derives from a dodecanoic acid and a dodecanoate.	N/A
86289485	The molecule is a member of the class of naphthoates that is 1-naphthoate substituted at positions 3 and 5 by hydroxy and methyl groups respectively; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-hydroxy-5-methyl-1-naphthoic acid.	N/A
23724633	The molecule is a carboxyalkyl phosphate that is octadecanoic acid carrying phosphonooxy and hydroxy substituents at positions 9 and 10 respectively. It is a carboxyalkyl phosphate and a hydroxy monocarboxylic acid. It derives from an octadecanoic acid. It is a conjugate acid of a (9S,10R)-10-hydroxy-9-(phosphonatooxy)octadecanoate.	N/A
71298190	The molecule is a branched amino tetrasaccharide comprising N-acetyl-D-galactosamine at the reducing end with an alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position. It is an amino tetrasaccharide and a galactosamine oligosaccharide.	N/A
23674745	The molecule is the dihydrate of the sodium salt of loxoprofen. A prodrug that is rapidly converted to its active trans-alcohol metabolite following oral administration. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a prodrug. It contains a loxoprofen sodium. It derives from a loxoprofen.	N/A
70678725	The molecule is a macrocyclic lactam with olefinic functionality that is isolated from Streptomyces sp. A-3038. It exhibits potent inhibitory activity against HIV-1 RNAse H and HIV-1 reverse transcriptase. It has a role as a metabolite, a HIV-1 reverse transcriptase inhibitor and a HIV-1 reverse transcriptase inhibitor. It is an aromatic ether, a bridged compound, a lactam, a macrocycle, an organobromine compound, an olefinic compound and a primary carboxamide.	N/A
69212	The molecule is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone which is substituted by a hydroxy group at position 2 and by a methyl group at position 5. It is a metabolite of vitamin B2. It has a role as a metabolite and a mouse metabolite. It is a member of 1,4-benzoquinones and a member of phenols. It derives from a 1,4-benzoquinone. It is a conjugate acid of a 2-hydroxy-5-methyl-1,4-benzoquinone(1-).	N/A
12308716	The molecule is a tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by oxo groups at positions 3 and 15, an acetoxy group at position 7 and a furan-3-yl group at position 17. Isolated from Azadirachta indica, it exhibits antimycobacterial and anti-inflammatory activities. It has a role as a plant metabolite, an antimycobacterial drug and an anti-inflammatory agent. It is a limonoid, a tetracyclic triterpenoid, an acetate ester, a cyclic terpene ketone and a member of furans.	N/A
5471966	The molecule is a tricyclic triterpenoid isolated from Poria cocos. It has a role as a fungal metabolite. It is a tricyclic triterpenoid, a dicarboxylic acid and a secondary alcohol.	N/A
13376	The molecule is a member of the class of formamides that is formamide in which one of the amino hydrogens has been replaced by a butyl group.	N/A
6913121	The molecule is an unsymmetrical cationic C1 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a quinolinium ion, a benzoxazolium ion, a quaternary ammonium ion and a cyanine dye.	N/A
86289860	The molecule is a dihydroxy monocarboxylic acid that is 8-hydroxyoctanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a medium-chain fatty acid. It derives from an 8-hydroxyoctanoic acid.	N/A
14345637	The molecule is a 1,2-diglyceride where stearoyl and arachidonoyl are the two acyl groups. It derives from an octadecanoic acid and an arachidonic acid.	N/A
10825777	The molecule is a member of the class of benzothiazines that is 2H-1,4-benzothiazine-3-carboxylic acid bearing additional hydroxy and 2-amino-2-carboxyethyl substituents at positions 5 and 7 respectively. It has a role as a human metabolite. It is a benzothiazine, a monocarboxylic acid, a member of phenols, a primary amino compound and a non-proteinogenic alpha-amino acid.	N/A
11060176	The molecule is an amino sugar that is the 1-(2-amino-2-deoxy-beta-D-glucopyranosyl) derivative of 2,4,6-trideoxy-4-(amino)-3-C-methyl-alpha-D-manno-heptopyranose. It is an amino sugar and a trisaccharide derivative.	N/A
279	The molecule is an amino dicarboxylic acid that is glutamic acid substituted at the amino nitrogen by a carbamoyl group. It has a role as a human metabolite. It is a member of ureas, a glutamic acid derivative and an amino dicarboxylic acid. It is a conjugate acid of a N-carbamoylglutamate(1-).	N/A
135814272	The molecule is the conjugate base of Photinus luciferin; major species at pH 7.3. It is a conjugate base of a Photinus luciferin.	N/A
72189985	The molecule is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 9-hydroxystearic acid. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 9-PAHSA(1-).	N/A
443078	The molecule is a steroid glucosiduronic acid having etiocholanolone as the steroid component. It has a role as a human blood serum metabolite, a human urinary metabolite, a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a steroid glucosiduronic acid and a 17-oxo steroid. It is a conjugate acid of an etiocholanolone 3-glucuronide(1-).	N/A
132282124	The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#12. It derives from an oscr#12. It is a conjugate acid of an oscr#12-CoA(4-).	N/A
68057	The molecule is a member of the class of tetralins that is tetralin which is substituted by a methyl group at position 1 and at position 5, It is an ortho-fused bicyclic hydrocarbon and a member of tetralins. It derives from a hydride of a tetralin.	N/A
134160296	The molecule is a branched octasaccharide derivative comprising one 5-deoxy-5-(methylsulfanyl)xylofuranose, one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with alpha-mannosyl-(1->5)-[alpha-5-deoxy-5-(methylsulfanyl)-xylofuranosyl-(1->2)]-alpha-arabinosyl-(1->2)-alpha-arabinosyl and alpha-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue.	N/A
6433272	The molecule is an aminoglycoside antibiotic produced by Micromonospora rhodorangea. It blocks polypeptide synthesis by inhibiting the elongation step in both prokaryotic and eukaryotic cells. It has a role as an antiinfective agent, an antiparasitic agent, an antiprotozoal drug and a cysteine protease inhibitor. It is an aminoglycoside antibiotic and a monosaccharide derivative.	N/A
57330977	The molecule is a kaempferol O-glucuronide that is kaempferol with a beta-D-glucosiduronic acid residue attached at the 5-position. It has a role as a metabolite. It is a kaempferol O-glucuronide and a trihydroxyflavone.	N/A
5315318	The molecule is an organic heterotetracyclic compound that is 2,3,10,12-tetrahydro-4H,11H-pyrano[2,3-a]xanthene-4,11-dione substituted by methyl groups at positions 6, 8, 10, and 10, and by hydroxy, isopropyl, methoxy, phenyl, and groups at positions 5, 12, 9, and 2, respectively (the S,S-enantiomer). It is isolated from the leaves of Baeckea frutescens and exhibits cytotoxicity against leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is an extended flavonoid, an organic heterotetracyclic compound and a member of phenols.	N/A
25031915	The molecule is a member of the class of quinolines that is the amide obtained from formal condensation of the carboxy group of 6-{7-[(cyclopropylmethoxy)amino]-6-methoxyquinolin-4-yl}benzoic acid with methylamine. An E3810-related compound that acts as a Receptor Protein Tyrosine Kinase 2 (RTK) inhibitor. It has a role as a Receptor Protein Tyrosine Kinase 2 inhibitor and an antineoplastic agent. It is a member of quinolines, an aromatic ether, a secondary amino compound, a monocarboxylic acid amide, an aromatic amide and a member of cyclopropanes. It derives from an E3810 free base.	N/A
443144	The molecule is a methyl ketone that is (S)-nitropropane in which the hydrogen attached to the nitrogen has been replaced by a methyl group. It is a methyl ketone and a tertiary amino compound.	N/A
108086	The molecule is a pyridine alkaloid isolated from the culture broth of Kitasatospora sp. IFM10917 and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a pyridine alkaloid, a member of pyridones, a member of pyrroles, a tricarboxylic acid and a member of pyrrolidin-2-ones.	N/A
14212362	The molecule is an oxopurine that is guanosine with the hydrogen at position 2 on the purine ring replaced with an oxo group. It has a role as a metabolite. It is a member of oxopurines and a purine ribonucleoside 5'-monophosphate. It derives from a guanosine 5'-monophosphate. It is a conjugate acid of a 2-oxo-AMP(2-).	N/A
73271	The molecule is a pyrimidinemonocarboxylic acid that is uracil bearing a carboxy substituent at position C-5. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a uracil. It is a conjugate acid of a 5-uricate.	N/A
5280695	The molecule is a monomethoxyflavone that is quercetin methylated at position 7. It has a role as a metabolite, an antioxidant and an anti-inflammatory agent. It is a monomethoxyflavone and a tetrahydroxyflavone. It derives from a quercetin.	N/A
119035	The molecule is a member of the class of 1,4-benzoquinones that is 2-O-methyl-1,4-benzoquinone carrying additional methyl and hydroxy substituents at positions 5 and 6 respectively. It has a role as a bacterial metabolite. It is a member of 1,4-benzoquinones, an enol ether and a member of phenols. It derives from a 2-O-methyl-1,4-benzoquinone. It is a conjugate acid of a 5-methyl-6-hydroxy-2-O-methyl-1,4-benzoquinone(1-).	N/A
121596220	The molecule is a dicarboxylic acid monoanion that is the conjugate base of methylmalonylcarnitine; major spoecies at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a methylmalonylcarnitine.	N/A
30951	The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-chloro-4-(allyloxy)phenyl group. It has a role as a xenobiotic metabolite, a xenobiotic, an environmental contaminant and a herbicide. It is a monocarboxylic acid, a member of monochlorobenzenes and an aromatic ether.	N/A
91972219	The molecule is an amino disaccharide comprised of N-acetyl-6-O-sulfo-beta-D-glucosamine linked (1->4) to N-acetyl-beta-D-galactosamine. It has a role as an epitope. It is an amino disaccharide, an oligosaccharide sulfate, a glucosamine oligosaccharide and a galactosamine oligosaccharide.	N/A
514186	The molecule is an O-sulfoamino acid that is L-tyrosine carrying a sulfo substituent at position O-4. It has a role as an Escherichia coli metabolite. It is an O-sulfoamino acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of an O(4)-sulfonatotyrosine(1-).	N/A
11001318	The molecule is a member of the class of 1,3-benzoxazoles carrying carboxy, 3,5-dichlorophenyl and oxo substituents at positions 2, 4 and 5 respectively. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an EC 3.4.21.36 (prolyl oligopeptidase) inhibitor, an anticoagulant and a platelet aggregation inhibitor. It is a member of 1,3-benzoxazoles, a monocarboxylic acid and a dichlorobenzene.	N/A
97783	The molecule is a long-chain fatty acid that is dodecanoic acid substituted at position 2 by a hydroxy group. It is a 2-hydroxy fatty acid and a long-chain fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of a 2-hydroxydodecanoate.	N/A
5284552	The molecule is the (1R,2S,1'R,2'S)-diastereoisomer of doxacurium maleate. It is a succinate ester, a quaternary ammonium salt and a diester. It is an enantiomer of a (1S,2R,1'S,2'R)-doxacurium maleate.	N/A
25244168	The molecule is a 2,3-dichloromuconate(2-) that is the dianion obtained by the deprotonation of both the carboxy groups of (2Z,4Z)-2,3-dichloromuconic acid. It is a conjugate base of a (2Z,4Z)-2,3-dichloromuconic acid.	N/A
46931152	The molecule is a cardiolipin in which all four phosphatidyl acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a tetraoleoyl cardiolipin(2-).	N/A
108976	The molecule is a 4-hydroxy-L-lysine that has R configuration at the chiral centre. It is a 4-hydroxy-L-lysine, a D-lysine derivative and a D-alpha-amino acid. It is an enantiomer of a 4-hydroxy-L-lysine.	N/A
54699185	The molecule is a member of the class of 8,8'-bicoumarins resulting from the formal oxidative dimerisation of 4-hydroxy-7-[(2-methyl-3-methylenebicyclo[3.1.1]hept-3-en-1-yl)oxy]-5-methoxy-2-phenyl-4H-chromen-4-one to form a bond between C-8 and C-8'. Isolated from Aspergillus niger and Aspergillus carbonarius, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite.	N/A
6245	The molecule is an N-glycosylpyrrolopyrimidine that is tubercidin in which the hydroxy group at the 5'-position has been replaced by a phosphate group. It is a nucleoside phosphate and a N-glycosylpyrrolopyrimidine. It derives from a tubercidin.	N/A
31101	The molecule is beta-Ergocryptine in which the isobutyl (2-methylpropyl) substituent is replaced by sec-butyl (1-methylpropyl). It is a synthetic ergot alkaloid, an antineoplastic agent and a vasoconstrictor agent. It has a role as a vasoconstrictor agent, an antineoplastic agent and an ergot alkaloid. It derives from a beta-ergocryptine.	N/A
91828250	The molecule is a branched amino oligosaccharide that is a pentadecasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->6)], and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear tetrasaccharide unit [linked (1->3)]. It is a glucosamine oligosaccharide and an amino oligosaccharide.  Based on the above examples, analyse the similarities and differences between the examples and finally generate a caption for the molecule: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@H]6[C@H]([C@@H]([C	N/A
1119	The molecule is a sulfur oxide in which the oxygen atoms are covalently bonded to two of the sulfur atoms. It has a role as a mouse metabolite.	N/A
53239760	The molecule is a fifteen-membered glycopeptide comprising glycyl, glutaminyl, alanyl, glycyl, 3-(1,3-thiazol-4-yl)alanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.	N/A
86289183	The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (15Z,18Z,21Z,24Z)-triacontatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (15Z,18Z,21Z,24Z)-triacontatetraenoic acid.	N/A
10922936	The molecule is a phenyl acetate obtained by the formal condensation of the hydroxy group of trans-sinapaldehyde with acetic acid. It is a phenyl acetate, a dimethoxybenzene and an aldehyde. It derives from a trans-sinapaldehyde.	N/A
71668339	The molecule is an oxo-ETE anion that is the conjugate base of 8-oxo-ETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 8-oxo-ETE.	N/A
21953369	The molecule is a methyl-branched fatty acid anion that is the conjugate base of isopentadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a methyl-branched fatty acid anion and a saturated fatty acid anion. It is a conjugate base of an isopentadecanoic acid.	N/A
91855080	The molecule is a glycosylglucose consisting of beta-D-xylopyranose and D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a D-glucopyranose and a beta-D-xylose.	N/A
85904018	The molecule is a very long-chain primary fatty alcohol that is hexacosan-1-ol substituted by a methyl group at position 26. It derives from a hexacosan-1-ol.	N/A
57320776	The molecule is a cholestanoid that is 5alpha-cholest-7-ene substituted by a beta-hydroxy group at position 3 and two methyl groups at position 4. It is a 3beta-sterol and a cholestanoid. It derives from a hydride of a 7alpha-hydroxycholesta-7,24-diene.	N/A
16078938	The molecule is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP substituted on N-6 by a 6-aminohexylamino group. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, a secondary amino compound and a primary amino compound. It derives from a 3',5'-cyclic AMP.	N/A
3374	The molecule is a quinolone that is 4-oxo-1,4-dihydroquinoline which is substituted at positions 1, 3, 6, and 7 by ethyl, carboxy, fluorine, and methyl groups, respectively. It is used (particularly as its hydrochloride salt) for the treatment of bacterial infections, including gonorrhoea. It has a role as an antibacterial drug and a DNA synthesis inhibitor. It is a quinolone, a quinolone antibiotic, a fluoroquinolone antibiotic, a monocarboxylic acid and an organofluorine compound. It is a conjugate acid of an ofloxacin(1-).	N/A
124202362	The molecule is a glycosyloxyisoflavone that is 6-hydroxyisoflavone attached to a beta-D-glucuronosyl residue at position 4' via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyisoflavone, a hydroxyisoflavone, a monosaccharide derivative and a beta-D-glucosiduronic acid.	N/A
129626641	The molecule is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the glutamyl alpha-amino group of (13R)-S-glutathionyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a dicarboxylic acid monoanion, a docosanoid anion and a peptide anion. It is a conjugate base of a (13R)-S-glutathionyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid.	N/A
57971952	The molecule is a cyclic hexapeptide echinocandin antibiotic isolated from Aspergillus spp. By inhibiting the conversion of lanosterol to ergosterol, it invades a fungus' ability to synthesize cell walls. A modified form of echinocandin B, it is an antimycotic agent against Candida albicans. It has a role as an antiinfective agent. It is an echinocandin and an antibiotic antifungal drug.	N/A
439258	The molecule is the L-enantiomer of cystathionine. It has a role as a human metabolite and an Escherichia coli metabolite. It is a tautomer of a L-cystathionine zwitterion.	N/A
91856628	The molecule is a glucotriose that is alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranoside in which the anomeric hydroxy group has been converted into the corresponding alpha-D-glucopyranoside. An unusual trisaccharide abundant in the silverleaf whitefly, Bemisia argentifolii. It is a glucotriose and a glycosyl glycoside derivative.	N/A
53380618	The molecule is a myo-inositol pentakisphosphate that consists of 1D-myo-inositol having the five phospho groups located at positions 2, 3, 4, 5 and 6 as well as a diphospho group at position 1. It is a myo-inositol pentakisphosphate and a diphosphoinositol polyphosphate. It derives from a myo-inositol.	N/A
23724670	The molecule is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 6 and 4'. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.	N/A
243	The molecule is a monocarboxylic acid that consists of benzene bearing a single carboxy substituent. The parent of the class of benzoic acids. It has a role as a xenobiotic metabolite. It is a conjugate acid of a benzoate.	N/A
104881	The molecule is a C21-steroid in which a pregnane skeleton carries a beta-hydroxy group at position 3 and an oxo group at position 20. It has a role as a human metabolite, a mouse metabolite, a progestin and a progesterone receptor agonist. It is a 20-oxo steroid, a C21-steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a pregnane.	N/A
75551	The molecule is a thioacetic acid that is acetic acid in which one of the methyl hydrogens is substituted by a methylsulfanediyl group. It is a thioacetic acid and an aliphatic sulfide. It is a conjugate acid of a (methylthio)acetate.	N/A
51041863	The molecule is a sialoheptaosylceramide consisting of a branched hexasaccharide made up from two sialyl residues, two galactose residues, one N-acetylgalactosamine residue, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage.	N/A
176983	The molecule is a cyclohexadiene that is cyclohexadiene substituted by a methyl group at position 1 and a prop-1-en-2-yl group at position 4 respectively. It has a role as a human metabolite. It derives from a hydride of a cyclohexadiene.	N/A
11460189	The molecule is a cyclic ketone and a ketone body. It has a role as a human metabolite and an angiogenesis inhibitor. It derives from a cyclohexanone and a fumagalone.	N/A
102026334	The molecule is a glycoside that is curcumin substituted by a beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside group at position 4'. It has a role as a plant metabolite. It is a glycoside, a tetrahydroxycyclohexa-1,5-diene-1-carboxylic acid and a tetrasaccharide derivative. It derives from a curcumin.	N/A
44123467	The molecule is an ammonium ion that is the conjugate acid of N-acetylcadaverine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-acetylcadaverine.	N/A
137333888	The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of oxolane-2-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. It is an inhibitor of SARS coronavirus main proteinase and inhibits SARS-CoV-2 replication in cell culture (IC50 = 0.79 muM). It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is a member of 1,3-thiazoles, a member of 1,3-oxazoles, an organic sulfide and a secondary carboxamide.	N/A
71362816	The molecule is an imidazolidine-2,4-dione that is 5,6-dihydro-1H-imidazo[1,2-d]pyrimidine-2,4(3H,5H)-dione substituted at position 3 by an amino group. It is a nucleobase analogue and an imidazolidine-2,4-dione. It derives from a cytosine.	N/A
70698038	The molecule is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a member of benzoic acids, a dimethoxybenzene, a member of phenols, a primary alcohol and a secondary alcohol.	N/A
33255	The molecule is a first-generation cephalosporin antibiotic having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side-groups. It has a role as an antibacterial drug. It is a cephalosporin and a member of thiadiazoles.	N/A
72551571	The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxo-(11Z)-eicosa-11-enoyl-CoA. It is a conjugate base of an (11Z)-3-oxoicosa-11-enoyl-CoA.	N/A
3692773	The molecule is a primary ammonium ion that is the conjugate acid of aminoacetone, obtained by protonation of the amino group. Major microspecies at pH 7.3. It is a conjugate acid of an aminoacetone.	N/A
36690813	The molecule is an organic cation obtained by protonation of the tertiary amino group of cinanserin; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a cinanserin.	N/A
34006	The molecule is the glycolate ester formed between ethyl glycol and acetone. It has a role as a fragrance and a metabolite.	N/A
86289694	The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,13R)-13-hydroxymyristic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,13R)-13-hydroxymyristic acid. It is a conjugate acid of an ascr#23(1-).	N/A
2724	The molecule is a carbamate ester that is glycerol in which the 1 and 2 positions are substituted by carbamoyl and 4-chlorophenoxy groups respectively. An obsolete fungicide once used mainly to control rust diseases. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a carbamate ester, an aromatic ether, a member of monochlorobenzenes, a primary alcohol and a carbamate fungicide.	N/A
117705	The molecule is a beta-D-galactoside having a 6-bromo-2-naphthyl substituent at the anomeric position. It has a role as a chromogenic compound. It is an organobromine compound and a beta-D-galactoside. It derives from a 6-bromo-2-naphthol.	N/A
91859262	The molecule is an amino tetrasaccharide consisting of alpha-L-fucopyranosyl, beta-D-galactopyranosyl, N-acetyl-beta-D-glucosaminyl and D-glucopyranosyl residues joined in sequence with (1->3)-, (1->3)- and (1->4)-linkages, respectively. It is an amino tetrasaccharide and a glucosamine oligosaccharide.	N/A
443277	The molecule is a member of the class of 1,3,4-oxadiazoles that is 1,3,4-oxadiazole which is substituted at positions 2 and 5 by 2-chlorophenyl and 4-methyl-1,3-thiazol-5-yl groups, respectively. It is a member of 1,3,4-oxadiazoles, a member of 1,3-thiazoles and a member of monochlorobenzenes.	N/A
5460887	The molecule is a S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a 2-hydroxyethyl group. It is a S-substituted glutathione and a primary alcohol. It is a tautomer of a S-(2-hydroxyethyl)glutathione zwitterion.	N/A
121596228	The molecule is a 5alpha-androstane-3beta,17beta-diol disulfate anion obtained by deprotonation of both sulfo groups of 5alpha-androstane-3beta,17beta-diol disulfate. It is a conjugate base of a 5alpha-androstane-3beta,17beta-diol disulfate.	N/A
23976	The molecule is chemical element (nickel group element atom) with atomic number 24. It is a nickel group element atom, a chromium atom and a metal allergen.	N/A
5280436	The molecule is an aryl ketone that is arachidonic acid in which the hydrogens at position 20 have been replaced by trifluoro groups. It is an organofluorine compound and an aryl ketone. It derives from an arachidonic acid.	N/A
450268	The molecule is an N-acylglycine that is the 3-hydroxy derivative of hippuric acid; used as a diagnostic agent in the measurement of renal plasma flow. It has a role as a Daphnia magna metabolite. It is a N-acylglycine and a member of phenols. It derives from a hippuric acid. It is a conjugate acid of a m-hydroxyhippurate.	N/A
6451149	The molecule is a member of the class of aminopyrimidines that is 2-dimethylamino-5-methylpyrimidin-4-one carrying additional 3-(trifluoromethyl)-4-(dimethylamino)phenyl and 4-methylpiperazin-1-yl substituents at positions 2 and 6 respectively. Used for the treatment of acute myeloid leukemia in patients who have a NNR2 gene mutation. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is an aminopyrimidine, a member of piperazines, a tertiary amino compound, a member of (trifluoromethyl)benzenes and a biaryl.	N/A
135563653	The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a methyl group at position 8, a chloro group at position 6, a hydroxy group at position 1 and a methoxy group at position 3. It has been isolated from the fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is an aromatic ether, a member of xanthones, a polyphenol and an organochlorine compound.	N/A
92136163	The molecule is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to a Cer(d18:1/18:0). It has a role as a mouse metabolite. It derives from an octadecanoic acid.	N/A
46931086	The molecule is trianion of UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine arising from deprotonation of carboxylic acid and diphosphate functions. It is a conjugate base of an UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine.	N/A
25245067	The molecule is a lipid A derivative in which the phospho group at the anomeric carbon is esterified with a 4-amino-4-deoxy-beta-L-arabinopyranosyl group. It is a conjugate acid of a lipid IIA(5-) and a lipid IIA(4-).	N/A
54740347	The molecule is a linear tetrapyrrole anion obtained by deprotonation of the 3- and 13-hydroxy groups of primary fluorescent chlorophyll catabolite; major species at pH 7.3. It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a primary fluorescent chlorophyll catabolite.	N/A
1549302	The molecule is the D-enantiomer of altraric acid. It is a conjugate acid of a D-altrarate(1-). It is an enantiomer of a L-altraric acid.	N/A
443250	The molecule is the (S)-enantiomer of 3-sulfolactic acid. It is a conjugate acid of a (S)-3-sulfonatolactate(2-). It is an enantiomer of a (R)-3-sulfolactic acid.	N/A
14542801	The molecule is a 1-monoglyceride resulting from the formal condensation of the carboxy group of tetracosanoic (lignoceric) acid with one of the primary hydroxy groups of glycerol. It has a role as a plant metabolite. It derives from a tetracosanoic acid.	N/A
7251185	The molecule is a cembrane diterpenoid isolated from Sinularia gibberosa and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, a cembrane diterpenoid, an epoxide and a macrocycle.	N/A
5460775	The molecule is the D-enantiomer of prolinium. It has a role as a human metabolite. It is a conjugate acid of a D-proline. It is an enantiomer of a L-prolinium.	N/A
95070	The molecule is an N-acylglycine in which the acyl group is specified as octadecanoyl (stearoyl). It has a role as a human metabolite. It is a N-acylglycine 18:0 and a N-(fatty acyl)-glycine. It is a conjugate acid of a N-octadecanoylglycinate.	N/A
10371340	The molecule is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 2' and 5', a methyl group at position 6 and a (6''-O-4-hydroxycinnamoyl)-beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against aldose reductase. It has a role as a metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a beta-D-glucoside, a cinnamate ester, a flavanone glycoside, a monosaccharide derivative, a polyphenol and a member of 4'-hydroxyflavanones.	N/A
4124016	The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of lissamine fast red free acid. It is a conjugate base of a lissamine fast red free acid.	N/A
50994224	The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-23-ene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid and a cyclic terpene ketone.	N/A
11188	The molecule is a butyrate ester resulting from the formal condensation of the hydroxy group at position-1 of glycerol with the carboxy group of butyric acid. It has a role as a human metabolite, a plant metabolite and an insect attractant. It is a butyrate ester and a glyceride. It derives from a glycerol and a butyric acid.	N/A
9782	The molecule is a fluorinated steroid that is prednisolone in which the hydrogen at the 9alpha position is replaced by a fluorine. A potent corticosteroid, it is used in the treatment of various inflammatory disorders. It has a role as an anti-inflammatory drug. It is a 20-oxo steroid, a 17alpha-hydroxy steroid, an 11beta-hydroxy steroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid, a fluorinated steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone.	N/A
6951135	The molecule is an N-methyl-L-phenylalanine that has methyl as the N-methyl substituent. It is a N-methyl-L-alpha-amino acid and a N-methylphenylalanine. It is a conjugate acid of a N-methyl-L-phenylalaninate. It is an enantiomer of a N-methyl-D-phenylalanine. It is a tautomer of a N-methyl-L-phenylalanine zwitterion.	N/A
6282	The molecule is an organic sodium salt that is the disodium salt of bromosulfophthalein. It has a role as a diagnostic agent. It contains a bromosulfophthalein(2-).	N/A
442439	The molecule is a flavanone glycoside that is 5-hydroxy-2'-methoxy-4'-methyl-7-[beta-D-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl]flavanone carrying an additional hydroxy substituent at position 7'. It has a role as a plant metabolite. It is a flavanone glycoside, a dihydroxyflavanone, a monomethoxyflavanone, a neohesperidoside, a disaccharide derivative and a member of 4'-methoxyflavanones.	N/A
25193530	The molecule is a hydrazone obtained by formal condensation of the carbonyl group of 4-(chlorophenyl)-1,3-thiazole-2-carboxylic acid with the primary amino group of cyclohexylhydrazine. It has a role as an environmental contaminant, a xenobiotic and an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a member of 1,3-thiazoles, a member of monochlorobenzenes and a hydrazone. It derives from an acetylene.	N/A
6919000	The molecule is the conjugate acid of (S)-nicotine arising from selective protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-nicotine. It is an enantiomer of a (R)-nicotinium(1+).	N/A
91819953	The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups and protonation of the amino group of [5-(aminomethyl)-3-furyl]methyl diphosphate; major species at pH 7.3. It is a conjugate base of a [5-(aminomethyl)-3-furyl]methyl diphosphate.	N/A
71728373	The molecule is a phosphatidylserine 34:1 that is the conjugate base of 1-oleoyl-2-palmitoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic.	N/A
35330	The molecule is an benzoate ester obtained by formal condensation of the carboxy group of 4-methylbenzoic acid with the phenolic hydroxy group of 2-[4-(2-hydroxy-3-tert-butylpropyl)-2-methoxybenzoyl]phenol. It is a benzoate ester, a member of phenols and a tertiary alcohol. It derives from a 4-methylbenzoic acid.	N/A
91852300	The molecule is an amino tetrasaccharide comprised of an L-iduronic acid residue, sulfated on O-2, a glucuronic acid residue, sulfated on O-4, and an N-acetylated galactosamine residue, sulfated on O-6, all linked to a xylose residue at the reducing end. It is an intermediate in the dermatan sulfate degradation pathway.	N/A
173745	The molecule is a xanthene dye that is fluorescein bearing bromine substituents at positions 2', 4', 5', 7' and 8'. It is a xanthene dye, an organobromine compound and a carboxylic ester.	N/A
45266740	The molecule is an organophosphate oxoanion that is a trianion arising from deprotonation of phosphate and carboxylic acid functions of N-acetylmuramic acid 6-phosphate. It is a conjugate base of a N-acetylmuramic acid 6-phosphate.	N/A
70761166	The molecule is a cyclic ketone that is 1-benzopyrrole-2-carboxamide in which the amide nitrogen is substituted by a 3-(3-hydroxy-3-methylbutyl)phenyl group. A selective beta blocker, it has been used in the emergency treatment of cardiac arrhythmias. It has a role as a beta-adrenergic antagonist and an anti-arrhythmia drug.	N/A
71581037	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z)-3-oxoicosa-11,14-dienoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of an (11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA(4-).	N/A
134131607	The molecule is an organic heterotetracyclic compound isolated from the fruiting bodies of the fungus Phellinus igniarius. It has a role as a fungal metabolite. It is an organic heterotetracyclic compound, a delta-lactone, an aromatic ether and a tertiary alcohol.	N/A
78294	The molecule is a palmitate ester resulting from the formal condensation of palmitic acid with palmityl alcohol. It is used as a thickener and emollient in cosmetics. It has a role as a metabolite. It derives from a hexadecan-1-ol.	N/A
16122509	The molecule is a dipeptide composed of L-aspartic acid and L-arginine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-aspartic acid and a L-arginine.	N/A
11527	The molecule is a secondary alcohol that is heptane substituted by a hydroxy group at position 3. It has a role as a fungal metabolite. It derives from a hydride of a heptane.	N/A
45266759	The molecule is the L-enantiomer of N-acetylcitrullinate. It is a conjugate base of a N-acetyl-L-citrulline. It is an enantiomer of a N-acetyl-D-citrullinate.	N/A
456309	The molecule is an optically active form of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol having (+)-(11S,2'R)-erythro-configuration. An antimalarial agent, used in racemic form, which acts as a blood schizonticide; its mechanism of action is unknown. It has a role as an antimalarial. It is an enantiomer of a (-)-(11R,2'S)-erythro-mefloquine.	N/A
2763159	The molecule is a quinolinone that is quinolin-4(1H)-one which is substituted at positions 2 and 8 by hydroxy and heptyl groups, respectively. A fungicide used to control grey mould on vines and tomatoes. It has a role as an antifungal agrochemical. It is a quinolinone, a member of phenols and an aromatic alcohol.	N/A
10958189	The molecule is a carbamate ester that is valinamide in which a hydrogen attached to the amide nitrogen is replaced by a 1-(p-tolyl)ethyl group and the alpha-amino group has been converted to the corresponding isopropyl carbamate. It is a carbamate ester, a valine derivative and an amino acid amide.	N/A
24755502	The molecule is a tartrate(1-). It is a conjugate base of a L-tartaric acid. It is a conjugate acid of a L-tartrate(2-). It is an enantiomer of a D-tartrate(1-).	N/A
54686804	The molecule is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and pentyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.	N/A
75447	The molecule is a member of the class of benzoisoquinolines that is 1,3-dihydro-2H-benzo[de]isoquinoline-2,7-dione carrying additional methyl and sulfo substituents at positions 6 and 4 respectively. The monosodium salt is the biological dye 'lissamine flavine FF'. It has a role as a fluorochrome and a histological dye. It is a sulfonic acid, a member of benzoisoquinolines and a diketone. It is a conjugate acid of a lissamine flavine FF(1-).	N/A
62672	The molecule is a hydrate that is the tetrahydrate form of beryllium sulfate. It has a role as a carcinogenic agent and a genotoxin. It is a hydrate, a beryllium molecular entity and a metal sulfate. It contains a beryllium sulfate.	N/A
6326776	The molecule is an arabinonic acid. It is a conjugate acid of a L-arabinonate. It is an enantiomer of a D-arabinonic acid.	N/A
13284402	The molecule is a heteroarenecarbaldehyde that is indole which is substituted by an oxo group at position 3. It is a heteroarenecarbaldehyde, an indole alkaloid and a member of indoles.	N/A
86289482	The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-methyl-L-tyrosine; major species at pH 7.3. It is a tautomer of a 3-methyl-L-tyrosine.	N/A
118797962	The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by obtained by formal condensation of the alcoholic hydroxy group of (22R,23R)-22,23-dihydroxytricos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (22R,23R)-22,23-dihydroxytricos-2-enoic acid. It is a conjugate acid of an ascr#35(1-).	N/A
137547	The molecule is a terminal acetylenic compound that is a 3-carbon, straight-chain, monounsaturated fatty acid having one acetylenic bond. It has a role as a xenobiotic metabolite. It is an acetylenic fatty acid, a monounsaturated fatty acid, a short-chain fatty acid, a terminal acetylenic compound and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a propynoate.	N/A
74603253	The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of ibuprofen, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an ibuprofen.	N/A
11595378	The molecule is a hydroxydocosahexaenoic acid that consists of (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid bearing an additional 17-hydroxy substituent. It has a role as a human xenobiotic metabolite. It is a hydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a (4Z,7Z,10Z,13Z,15E,19Z)-17-hydroxydocosahexaenoate.	N/A
151001	The molecule is a 4-aminophenylalanine that has L-configuration. It has a role as a human metabolite. It is an enantiomer of a D-4-aminophenylalanine.	N/A
22806751	The molecule is an amino trisaccharide that is 2-acetamido-2-deoxy-D-glucopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding beta-D-galactopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->4)-D-GlcpNAc.	N/A
16061345	The molecule is a brassinosteroid, a 22-hydroxy steroid and a 23-hydroxy steroid. It derives from a hydride of a 5alpha-campestane.	N/A
135398682	The molecule is a cyclic peptide antibiotic produced by the actinomycete Streptomyces flocculus. It inhibits the Rho protein of E. coli. It has a role as an Escherichia coli metabolite and an antimicrobial agent. It is a monocarboxylic acid amide, a member of guanidines, a L-lysine derivative, a L-ornithine derivative, a cyclic peptide antibiotic and a phosphate monoester. It is a conjugate acid of a viomycin(3-).	N/A
70679009	The molecule is a branched amino hexasaccharide comprised of a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, and N-acetyl-beta-D-glucosamine residues, linked sequentially (1->4), (1->3), and (1->4), to each N-acetyl-D-glucosamine residue of which is linked an alpha-L-fucosyl residue, the linkages being (1->4) to the reducing-end N-acetyl-D-glucosamine residue and (1->3) to the more distal N-acetyl-D-glucosamine residue. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.	N/A
446816	The molecule is a member of the class of phenylureas that is urea in which one of the nitrogens bears a 3,3-dimethyl-1-(4-chlorophenyl)-1H-pyrazol-5-yl substituent, while the other bears a 4-methyl-1-methyl-1H-pyrazol-5-yl substituent. An acetolactate synthase inhibitor, it is used (generally as the corresponding ethyl ester) as a herbicide. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a member of pyrazoles and a member of phenylureas.	N/A
91972203	The molecule is a branched amino nonasaccharide consisting of a chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and D-glucose residues linked sequentially (1->3), (1->3), (1->4), (1->6) and (1->4), to the D-galactose residue nearest to the reducing end of which is also linked (1->3) a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl unit, and with also an L-alpha-fucosyl residue linked (1->3) to the N-acetyl-beta-D-glucosamine residue nearest to the reducing end. It is an amino nonasaccharide and a glucosamine oligosaccharide.  Based on the above examples, analyse the similarities and differences between the examples and finally generate a caption for the molecule: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@	N/A
54445	The molecule is a quinolizidine alkaloid that is lycopodine having four hydroxy substituents located at the 1-, 2-, 6- and 7-positions. It derives from a hydride of a lycopodine.	N/A
70680257	The molecule is a C-glycosyl compound that is the 7-O-methyl ether of albofuranidol. Isolated from the roots of Paeonia lactiflora, it exhibits anti-cancerous activity. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, a gamma-lactone, a member of phenols, an aromatic ether and a methyl ester. It derives from an albofuranidol.	N/A
62852	The molecule is a beta-D-glucoside resulting from the formal condensation of the omega-hydroxy group of octan-1-ol with the anomeric hydroxy group of beta-D-glucose. It derives from an octan-1-ol.	N/A
57339203	The molecule is an iron(III) hydroxamate in which desferrioxamine B is complexed to iron(III). It has a role as an Escherichia coli metabolite and a mouse metabolite. It contains a desferrioxamine B(3+).	N/A
9543176	The molecule is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of cis,cis-muconic acid; major species at pH 7.3. It is a conjugate base of a cis,cis-muconic acid.	N/A
29507	The molecule is an iodoalkane that is octadecane carrying an iodo substituent at position 1. It has a role as a plant metabolite and a mammalian metabolite. It is an iodoalkane and a long-chain fatty alkene.	N/A
2826714	The molecule is a fatty amide resulting from the formal condensation of the carboxy group of tetracosanoic acid with the amino group of (2S,3S,4R)-2-aminononane-1,3,4-triol and in which the primary hydroxy group of the resulting product has been converted to the corresponding alpha-D-galactopyranoside. It is an alpha-D-galactoside, a fatty amide and a monosaccharide derivative. It derives from a tetracosanoic acid.	N/A
5281006	The molecule is a cephalosporin compound having (R)-2-amino-2-(4-hydroxyphenyl)acetamido and (2E)-3-methylbut-2-en-1-ylside groups at positions 3 and 7, respectively, of the cephem skeleton. It is used (as its sodium salt) for the treatment of mild to moderate infections caused by susceptible strains of microorganisms in acute bacterial exacerbation of chronic bronchitis, community-acquired pneumonia, pharyngitis/tonsillitis, and skin and skin structure infections. It has a role as an antibacterial drug. It is a cephalosporin and a semisynthetic derivative. It is a conjugate acid of a cefuzonam(1-).	N/A
66826	The molecule is the aromatic diazonium ion corresponding to (p-nitrophenyl)arsonic acid (arsanilic acid). It is an aromatic diazonium ion and an organoarsenic compound.	N/A
73670	The molecule is a member of the class of triazoles that is 4,5-dihydro-1H-1,2,4-triazole substituted by a 2-chlorophenyl group at position 1 and a p-chlorophenyl group at position 3. It is a member of triazoles, a member of monochlorobenzenes and a ring assembly.	N/A
11561674	The molecule is a 1,3-dithietan-2-one compound having a 4-[(2-acetamido-3,4-dioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2,5-dimethoxybenzyl group at the 4-position. It has a role as an angiogenesis inhibitor, an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of isoquinolines, a N-acylisoquinoline, a sulfone, a tertiary amino compound, a member of tetrahydroisoquinolines and an aromatic ether. It derives from a 1,3-dithietan-2-one.	N/A
132274411	The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl groups at postions 1 and 2 are specified as capryl (decanoyl) and stearoyl (octadecanoyl) respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a decanoate ester. It derives from an octadecanoic acid. It is a conjugate acid of a 1-capryl-2-stearoyl-sn-glycero-3-phosphate(2-).	N/A
15558960	The molecule is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a pseudoguaianolide and a secondary alcohol.	N/A
24778945	The molecule is a phosphatidylcholine 38:1 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and icosanoyl respectively. It derives from an icosanoic acid and an oleic acid.	N/A
69351	The molecule is an octanoate ester obtained by the formal condensation of carboxy group of octanoic acid with propanol. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an octanoic acid and a propan-1-ol.	N/A
53476539	The molecule is a tetrapeptide derivative that is an analogue of renin in which the serine residue is replaced by lysine and the arginyl side chain is substituted by an N(3)-[amino(methylamino)phosphoryl]propanoyl group. It inhibits renin activation and blood pressure lowering effects of angiotensin-converting enzyme inhibitors (ACE inhibitors). It has a role as a drug metabolite and an antihypertensive agent. It is a phosphoramidate ester, a tetrapeptide and a member of guanidines. It derives from a renin.	N/A
42607475	The molecule is a 1-acyl-sn-glycero-3-phosphoserine in which the 1-acyl group is specified as arachidonoyl. It derives from an arachidonic acid. It is a conjugate acid of a 1-arachidonoyl-sn-glycero-3-phosphoserine(1-).	N/A
10103306	The molecule is a 5-hydroxy monocarboxylic acid that is glutaramic acid substituted by a hydroxy group at position 2. It is a 5-hydroxy monocarboxylic acid and a 2-hydroxy monocarboxylic acid. It derives from a glutaramic acid.	N/A
43815	The molecule is a member of the class of benzodioxoles that is paroxetine in which the piperidine hydrogen is substituted by a methyl group (the R,R stereoisomer). It is a drug impurity of the antidepressant, paroxetine. It has a role as an apoptosis inducer, a serotonin uptake inhibitor and an impurity. It is a member of benzodioxoles, an aromatic ether, a member of piperidines, a tertiary amino compound and a member of monofluorobenzenes. It derives from a paroxetine. It is a conjugate base of a (R,R)-paroxetine(1+). It derives from a hydride of a piperidine.	N/A
145712527	The molecule is an organic heterobicyclic compound that is 2,3,4,5-tetrahydro-1H-pyrazolo[3,4-g]isoquinoline substituted at position 1 by a 3-(1-methyl-1H-indol-3-yl)propyl group and at position 4 by a methyl group. It is an indole alkaloid isolated from Penicillium chrysogenum. It has a role as a mycotoxin and an antibacterial agent. It is an organic heterobicyclic compound, a member of indoles, a pyrrolopyrazine and an indole alkaloid.	N/A
53852982	The molecule is a glucotriose consisting of two alpha-D-glucopyranosyl residues and a D-glucopyranosyl residue joined in sequence by (1->4) and (1->3) glycosidic bonds. It derives from a nigerose and an alpha-maltose.	N/A
25200557	The molecule is a peptide anion obtained by removal of protons from the two carboxy groups as well as protonation of the amino group of N-[(2S)-2-amino-2-carboxyethyl]-L-alanine; major species at pH 7.3. It is a conjugate base of a N-[(2S)-2-amino-2-carboxyethyl]-L-alanine.	N/A
86289483	The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 5-hydroxy-3-methyl-L-tyrosine; major species at pH 7.3. It is a tautomer of a 5-hydroxy-3-methyl-L-tyrosine.	N/A
5280612	The molecule is a 1-acylglycerone 3-phosphate in which the acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1-oleoylglycerone 3-phosphate(2-).	N/A
53478105	The molecule is a 1,2-diacyl-sn-glycerol where linoleoyl and oleoyl are the 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and a 1-linoleoyl-2-oleoylglycerol. It is an enantiomer of a 2-oleoyl-3-linoleoyl-sn-glycerol.	N/A
128505	The molecule is an amino cyclitol glycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol (2-deoxystreptamine) in which the pro-R hydroxy group is substituted by a 2-amino-2-deoxy-beta-D-glucopyranosyl residue. It derives from a 2-deoxystreptamine. It is a conjugate base of a 2'-deamino-2'-hydroxyparomamine(2+).	N/A
5280406	The molecule is an O-acyl carbohydrate that is beta-D-glucose bearing a sinapoyl substituent at position 1. It derives from a trans-sinapic acid.	N/A
5460889	The molecule is the D-enantiomer of methioninate. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate base of a D-methionine. It is an enantiomer of a L-methioninate.	N/A
70678903	The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-D-galactosaminyl-(1->4)]-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-D-galactosaminyl-(1->4)]-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate.	N/A
56927880	The molecule is an organoammonium salt resulting from the mixing of equimolar amounts of perfluoroacetic acid and ethylamine. It contains an ethylaminium and a perfluoroacetate.	N/A
93362	The molecule is a methanesulfonate ester that is methanesulfonic acid in which the hydrogen of the hydroxy group has been replaced by a (N-methylsulfanyl)carbamoyl group. It is an aryl sulfate, a methanesulfonate ester, a member of thioureas and a monocarboxylic acid amide.	N/A
121232727	The molecule is a phenolate anion that is the conjugate base of 6-methylpretetramide, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 6-methylpretetramide.	N/A
6366484	The molecule is an alkyl sulfate that is the sulfuric ester of 2-butyloctan-1-ol. It is a conjugate acid of a 2-butyloctyl sulfate.	N/A
53363843	The molecule is a tricyclic diterpenoid with formula C20H28O3, originally isolated from Tripterygium wilfordii and Tripterygium hypoglaucum It has a role as a plant metabolite. It is a tricyclic diterpenoid, a hydroxy monocarboxylic acid, an aromatic ether and a member of phenols.	N/A
53477674	The molecule is a myo-inositol tetrakisphosphate having the four phosphate groups placed at the 3-, 4-, 5- and 6-positions and a diphosphate group at the 1-position. It derives from a myo-inositol.	N/A
6419766	The molecule is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by phenyl and (5-methyl-1,3,4-thiadiazol-2-yl)nitrilo groups, respectively. It is a member of quinazolines, a member of thiadiazoles, a secondary amino compound and an aromatic amine.	N/A
86289422	The molecule is an organic cation obtained by deprotonation of the 5 and 7 positions of cyanidin 3-O-beta-D-galactoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3-O-beta-D-galactoside betaine.	N/A
25093353	The molecule is a member of the class of phenylureas that is urea in which one of the nitrogens bears a 1-methyl-1-(methylsulfonyl)piperidin-4-yl substituent, while the other bears a 4-(trifluoromethoxy)phenyl group. It has a role as an EC 3.3.2.10 (soluble epoxide hydrolase) inhibitor. It is a member of piperidines, a sulfonamide, a member of phenylureas and an organofluorine compound.	N/A
179394	The molecule is a phosphinic acid resulting from the formal condensation of the thiol group of L-cysteine with phosphonic acid. It is a metabolite of the herbicide glyphosate. It is a L-cysteine derivative, a non-proteinogenic L-alpha-amino acid, a phosphinic acid and a carboxyalkaphosphinic acid.	N/A
17756117	The molecule is a member of the class of oxoaporphines that is 4H-dibenzo[g,g][1,5]benzoxepin-4-one carrying two additional methyl substituents at positions 9 and 10. An orphan drug used for the treatment of pulmonary arterial hypertension. It has a role as an endothelin receptor antagonist, an antihypertensive agent, an orphan drug and a vasodilator agent. It is an organic heterotricyclic compound, an orphan drug and a member of oxoaporphines.	N/A
71728420	The molecule is a 2,3-diacyl-sn-glycerol where linoleoyl and oleoyl are the 2- and 3-acyl groups respectively. It is a 2,3-diacyl-sn-glycerol and a 1-oleoyl-2-linoleoylglycerol. It is an enantiomer of a 1-linoleoyl-2-oleoyl-sn-glycerol.	N/A
81466	The molecule is an enoate ester obtained by the formal condensation of the hydroxy group of propane-1,3-diol with the carboxy group of methacrylic acid. It has a role as a polymerisation monomer. It derives from a methacrylic acid and a propane-1,3-diol.	N/A
57412271	The molecule is a monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a cyclic ketone, an organic heterohexacyclic compound, a member of phenols, a tertiary amino compound and a monoterpenoid indole alkaloid.	N/A
6436081	The molecule is a long-chain primary fatty alcohol that is (8Z,11Z,14Z)-icosatriene in which one of the methyl hydrogens at position 1 is replaced by a hydroxy group.	N/A
152990	The molecule is a threonic acid. It is a conjugate acid of a L-threonate. It is an enantiomer of a D-threonic acid.	N/A
5281718	The molecule is a stilbenoid that is trans-resveratrol substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite. It is a polyphenol, a stilbenoid, a beta-D-glucoside and a monosaccharide derivative. It derives from a trans-resveratrol.	N/A
11999968	The molecule is a gallate ester obtained by the formal condensation of gallic acid with the hydroxy groups at positions 3, 4, 5 and 7 of 5,7-dihydroxyflavan. Isolated from the leaves of Pithecellobium clypearia, it exhibits antiviral activity. It has a role as a metabolite and an antiviral agent. It is a gallate ester and a tetrahydroxyflavan. It derives from a flavan.	N/A
439507	The molecule is a deoxypentose that is D-glucopyranose in which the hydroxy group at position 5 is substituted by a hydrogen. It is a deoxypentose and a D-glucose derivative.	N/A
90659882	The molecule is an alk-4-enoyl-CoA, a short-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a pent-4-enoyl-CoA(4-).	N/A
312145	The molecule is a limonoid that is 2,3-dihydrolactucin in which the hydroxy group at position 2 is replaced by an acetoxy group. It has been isolated from Azadirachta indica. It has a role as a plant metabolite. It is a gamma-lactone, an acetate ester, a member of furans, a limonoid, a tetracyclic triterpenoid and a primary alcohol. It derives from a lactucin.	N/A
25202134	The molecule is dianionic form of thiophosphoric acid. It is a phosphorus oxoanion and an organosulfur oxoanion. It is a conjugate base of a thiophosphoric acid.	N/A
15375588	The molecule is a dTDP-6-deoxy-L-talose in which the anomeric centre of the pyranose fragment has beta-configuration. It is a conjugate acid of a dTDP-6-deoxy-beta-L-talose(2-).	N/A
16736529	The molecule is a member of the class of 2,6-diaminopurines that is 2,6-diaminopurine which is substituted at position 2 by a 5-methoxy-2-methylpyridin-3-yl group and at position 6 by a chlorine. A fungicide used to control grey mould on fruit, vegetables and ornamentals as well as leaf scab on pome fruit and potatoes. It also shows activity against various phytopathogens like Botrytis cinerea, Helminthosporium sigmoideum, and Pyrenophora teres. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor, an allergen and an antifungal agrochemical. It is a member of 2,6-diaminopurines, a monochlorine compound, an aromatic ether, a pyridine alkaloid and a benzimidazole-type fungicide.	N/A
45052211	The molecule is a glycosylfucose consisting of an alpha-D-glucopyranose residue and a D-fucopyranose residue joined in sequence by a (1->4) glycosidic bond. It derives from an alpha-D-glucose and a D-fucose.	N/A
6437379	The molecule is an enoate ester that is the methyl ester of (2E,4Z,6E)-3-(methoxymethylene)-2-phenylhexa-2,4,6-trienoic acid. It has a role as a pyrethroid ester insecticide. It is an enoate ester and an enol ether. It derives from a chrysanthemic acid.	N/A
46173958	The molecule is a proanthocyanidin consisting of three (+)-catechin trimer joined by two successive (4alpha->8)-linkages. It has a role as a metabolite and an antioxidant. It is a hydroxyflavan, a proanthocyanidin and a polyphenol. It derives from a (+)-catechin.	N/A
51351807	The molecule is an S-acyl-L-cysteine in which the S-acyl group is specified as palmitoyl (hexadecanoyl). It is a S-acyl-L-cysteine and a palmitoyl-L-cysteine. It derives from a hexadecanoic acid.	N/A
36324	The molecule is an imidazole substituted at C-1 by a 2,4'-dimethyl[1,1'-biphenyl]-5-yl group and at C-4 by a methylamino-(2-methylphenyl)amino group. It is an inhibitor of mitogen-activated protein kinase and a selective inhibitor of retinoic acid-induced mitogenic activity in human osteoblasts. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of imidazoles, a secondary amino compound and a member of 2,4'-dimethyl[1,1'-biphenyl]s.	N/A
95433	The molecule is a 2-hydroxy monocarboxylic acid that is isovaleric acid substituted at position 2 by a hydroxy group. Used as indicator of biotin deficiency. It has a role as a human metabolite. It derives from a butyric acid and an isovaleric acid. It is a conjugate acid of a 2-hydroxy-3-methylbutyrate.	N/A
118797961	The molecule is an (omega-1)-hydroxy fatty amide obtained by formal condensation of the carboxy group of (23R,24R)-23-hydroxy-24-methyl-1-oxotritriacontan-25-oic acid with the amino group of ethylamine. It is an (omega-1)-hydroxy fatty amide, a secondary carboxamide and a primary amino compound.	N/A
1794427	The molecule is a cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 5-hydroxy group of quinic acid. It has a role as a plant metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (-)-quinic acid and a trans-caffeic acid. It is a conjugate acid of a trans-5-O-caffeoyl-D-quinate.	N/A
70678649	The molecule is an oligosaccharide sulfate consisting of 4-deoxy-2-O-sulfo-beta-L-threo-hex-4-enopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is an oligosaccharide sulfate, an amino disaccharide and a member of acetamides.	N/A
122198276	The molecule is an organoammonium ion that is the trianion obtained by removal of the three protons from the hydroxamate group of desferricoprogen. It is a conjugate base of a desferricoprogen.	N/A
14475218	The molecule is a member of the class of pyridines that is pyridine-3-carboxylic acid substituted at position 4 by a (N-isopropylureido)amino group at at position 6 by a (3-carboxyphenyl)amino group. It has a role as a loop diuretic and an antihypertensive agent. It is a member of pyridines, a sulfonamide, a monocarboxylic acid and a secondary carboxamide.	N/A
135418940	The molecule is a thiopyranopyrimidine that is 1,5,7,8-tetrahydro-4H-thiino[4,3-d]pyrimidin-4-one which is substituted at position 2 by a p-(trifluoromethyl)phenyl group. It is a thiopyranopyrimidine, an organofluorine compound and an organic sulfide.	N/A
7955	The molecule is a hydrochloride obtained by combining melamine with two molar equivalents of hydrochloric acid. It has a role as a carcinogenic agent and a mutagen. It contains a melamine(2+).	N/A
6438678	The molecule is an L-alanine derivative obtained by formal condensation of the carboxy group of (2E)-3-methoxy-3-oxoprop-2-enoic acid with the side-chain amino group of L-alanine. It has a role as a bacterial metabolite. It is an alpha-amino acid ester, a L-alanine derivative and a dicarboxylic acid monoester. It derives from a fumaric acid.	N/A
11428	The molecule is a secondary alcohol that is pentane substituted at position 2 by a hydroxy group. It has a role as a polar solvent and a metabolite. It is a secondary alcohol and an alkyl alcohol. It derives from a hydride of a pentane.	N/A
71581261	The molecule is 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,20Z,23Z)-hexacosahexaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of an (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA(4-).	N/A
3084375	The molecule is a long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of octacosan-1-ol. It has a role as a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It derives from a hydride of an octacosane.	N/A
91848953	The molecule is an amino tetrasaccharide comprising four N-acetyl-alpha-D-glucosamine residues linked sequentially (1->4), (1->4) and (1->4). It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.	N/A
9796904	The molecule is a benzoquinolizine that is 1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1,7-dione bearing a 2-methylpiperidin-1-ylmethyl substituent at position 4 (the 4aS,10aR diastereoisomer). It has a role as a dopaminergic antagonist, a serotonergic antagonist, an alpha-adrenergic antagonist, a H1-receptor antagonist, a histamine antagonist and an antiparkinson drug. It is a benzoquinolizine, a member of piperidines and an organic heterotetracyclic compound.	N/A
193732	The molecule is a purine ribonucleoside 5'-monophosphate consisting of glycine having a phospho group attached to the alpha-carbon. It is a glycine derivative and a purine ribonucleoside 5'-monophosphate. It derives from a GMP. It is a conjugate base of a glycyl-AMP(1+). It is a tautomer of a glycyl-AMP zwitterion.	N/A
91848827	The molecule is an amino tetrasaccharide comprising N-acetyl-D-glucosamine at the reducing end with a N-acetyl-6-O-sulfo-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosaminyl moiety attached at the 6-position. It is an amino tetrasaccharide, an oligosaccharide sulfate and a glucosamine oligosaccharide.	N/A
85692	The molecule is a 2-hydroxy fatty acid that is the 2-hydroxy derivative of cerotic acid. It is a 2-hydroxy fatty acid and a very long-chain fatty acid. It derives from a hexacosanoic acid. It is a conjugate acid of a 2-hydroxyhexacosanoate.	N/A
67206	The molecule is a monohydroxyquinoline carrying a hydroxy substituent at position 2; the 2-hydroxy derivative of quinoline. It is a monohydroxyquinoline and a member of phenols.	N/A
254630	The molecule is a member of the class of chromenes that is 2H-1-benzopyran substituted by methyl groups at positions 2 and 2, a methoxy group at position 7 and a 4-methoxyphenyl group at position 3 respectively. It is a member of chromenes, a monomethoxybenzene and a member of phenols.	N/A
16759325	The molecule is a fatty amide obtained from linolenic acid. It has a role as a human metabolite. It derives from an alpha-linolenic acid.	N/A
6950480	The molecule is the (S)-enantiomer of 2-methylbutyrate. The conjugate base of (S)-2-methylbutyric acid, formed by loss of a proton from the carboxy group, it is the major species present at physiological pH. It has a role as a human metabolite. It is a conjugate base of a (S)-2-methylbutyric acid. It is an enantiomer of a (R)-2-methylbutyrate.	N/A
17106	The molecule is a deoxypentose that is D-ribofuranose in which the hydroxy group at position 5 is substituted by a hydrogen. It is a deoxypentose and a D-ribofuranose derivative.	N/A
9543003	The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E)-3-(phenylmethyl)but-2-enoic acid. It derives from a coenzyme A.	N/A
10621	The molecule is a flavanone glycoside that is 5,7,3'-trihydroxy-2'-methoxyflavanone attached to a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue at position 7 via a glycosidic linkage. Isolated from the fruits of Poncirus trifoliata, it exhibits inhibitory activity against prolyl endopeptidase (EC 3.4.21.26). It has a role as a metabolite and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a flavanone glycoside, a rutinoside, a disaccharide derivative, a monomethoxyflavanone, a trihydroxyflavanone and a member of 4'-hydroxyflavanones.	N/A
132282070	The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#19. It derives from an oscr#19. It is a conjugate acid of an oscr#19-CoA(4-).	N/A
52922146	The molecule is a phosphatidylcholine 32:4 in which the acyl groups at C-1 and C-2 are dodecanoyl and (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It is a phosphatidylcholine 32:4 and a dodecanoate ester. It derives from an arachidonic acid.	N/A
16737097	The molecule is an organic heterotricyclic compound that is 1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 9 and 10, methoxy group at position 8, oxo group at position 1 and a prop-1-en-1-yl group at position 3. It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities. It has a role as a radical scavenger and a fungal metabolite. It is a delta-lactone, an arenecarbaldehyde, an aromatic ether, a cyclic ether, a polyphenol, an organic heterotricyclic compound and a polyketide.	N/A
3587356	The molecule is a short-chain fatty acid anion and a branched-chain saturated fatty acid anion. It has a role as a human metabolite. It is a conjugate base of an isovaleric acid.	N/A
68853159	The molecule is an organic sodium salt having 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoate as the counterion. It has a role as an antineoplastic agent and a fibroblast growth factor receptor antagonist. It contains a 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoate.	N/A
10006666	The molecule is a bile acid taurine conjugate derived from 7-oxodeoxycholic acid. It is a bile acid taurine conjugate, a monocarboxylic acid amide, a 3alpha-hydroxy steroid and a 7-oxo steroid. It derives from a 7-oxodeoxycholic acid. It is a conjugate acid of a 7-oxotaurodeoxycholate.	N/A
439282	The molecule is a 2,3-dehydroamino acid resulting from the formal dehydrogenation of the side chain of L-glutamic acid to introduce a C=C double bond at the 2-3 position. It is an enantiomer of a D-2,3-dehydroglutamic acid. It is a tautomer of a L-2,3-dehydroglutamic acid zwitterion.	N/A
57339202	The molecule is an amino disaccharide consisting of alpha-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylgalactose derivative.	N/A
45380432	The molecule is an oxaspiro compound produced by Penicillium chrysogenum. It is a toxin that is spiro[4.5]deca-6,9-diene-2,8-dione which is substituted at positions 3, 7, and 9 by methyl groups and at position 6 by a benzyloxy group (the E,E,E isomer). It has a role as a mycotoxin and an antibacterial agent. It is a lactone, an oxaspiro compound, a cyclic ketone, an enoate ester, an aromatic ether and a methyl ester.	N/A
23065692	The molecule is a hydrate resulting from the the formal combination of anhydrous aluminium sulfate with approximately 18 mol eq. of water. The commercial product usually contains 5-10% less water than theory. It is one of the commonest hydrates of aluminium sulfate. It is a hydrate and an aluminium sulfate. It contains an aluminium sulfate (anhydrous).	N/A
121596227	The molecule is a 5alpha-androstan-3beta,17beta-diol disulfate anion obtained by deprotonation of both sulfo groups of 5alpha-androstane-3beta,17beta-diol disulfate. It is a conjugate base of a 5alpha-androstane-3beta,17beta-diol disulfate.	N/A
70697875	The molecule is an epoxide that is the 8,8a-epoxy derivative of garcinic acid. Isolated from Garcinia hanburyi it exhibits cytotoxic and anti-HIV activity. It has a role as a metabolite, an anti-HIV-1 agent and an antineoplastic agent. It is a cyclic ketone, a dioxo monocarboxylic acid, an organic heterohexacyclic compound, a member of phenols, a polycyclic cage, an epoxide and an alpha,beta-unsaturated monocarboxylic acid. It derives from a garcinic acid.	N/A
56655569	The molecule is a diterpenoid with cytotoxic activity isolated from the whole plant of Aconitum carmichaeli. It has a role as an antineoplastic agent and a plant metabolite. It is a tetracyclic diterpenoid, an acetate ester and a bridged compound.	N/A
242486	The molecule is a methoxyflavanone that is flavanone substituted by methoxy groups at positions 5, 6, 7 and 4'. It has a role as a plant metabolite. It derives from a flavanone.	N/A
42626433	The molecule is a ribose monophosphate. It derives from an ADP-D-ribose. It is a conjugate acid of an ADP-D-ribose 1''-phosphate(4-).	N/A
9543236	The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-4-oxobutanoic acid. It has a role as a mouse metabolite. It is a 3-hydroxy fatty acyl-CoA, a 4-oxoacyl-CoA and a short-chain fatty acyl-CoA. It derives from a butyryl-CoA and a 3-hydroxy-4-oxobutanoic acid. It is a conjugate acid of a 3-hydroxy-4-oxobutanoyl-CoA(4-).	N/A
138453915	The molecule is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazol-5-ylacetic acid in which the hydrogen at position 2 of the benzoxazole ring is replaced by a (4-chlorophenyl)carbamothioyl group. It is a non-steroidal anti-inflammatory drug, commonly used in the treatment of arthritis. It has a role as a non-steroidal anti-inflammatory drug, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an antineoplastic agent, an antipyretic, an analgesic and a non-narcotic analgesic. It is a member of 1,3-benzoxazoles, a thiourea and a member of monochlorobenzenes.	N/A
131953077	The molecule is an alpha-galactosylceramide in which the nitrogen carries a hexacosanamido group and C-4 carries in addition to a hydroxy function a 9-phenylnonyl group. Essentially a phytosphingosine analogue with a truncated lipid chain terminating in a benzene ring, it has been used in investigations on the binding affinity of glycolipids to CD1d molecules. It derives from an alpha-D-galactose.	N/A
56659293	The molecule is a fatty acid ester that is egonol-9(Z)-oleate substituted by a methoxy group at position 7. Isolated from the fruits of Styrax agrestis, it exhibits inhibitory activity against acetylcholinesterase. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a member of 1-benzofurans, a member of benzodioxoles, a fatty acid ester and an aromatic ether. It derives from an egonol-9(Z)-oleate. It derives from a hydride of a 1-benzofuran.	N/A
53462	The molecule is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by an amino group at position 2 and a methyl group at position 1. It is a member of beta-carbolines, an aromatic amine and a primary amino compound.	N/A
5280906	The molecule is a pyrrolizine alkaloid that is produced by several Jacobaea species and exhibits toxicity towards insect herbivores. It has a role as a Jacobaea metabolite and an insecticide. It is a macrocyclic lactone, a pyrrolizine alkaloid, an olefinic compound, a tertiary alcohol, an organic heterotricyclic compound and a tertiary amino compound. It derives from a senecionan.	N/A
24832659	The molecule is a diterpene alkaloid with formula C30H41NO9 that is isolated from several Aconitum species. It has a role as a plant metabolite, a human urinary metabolite, a NF-kappaB inhibitor and a xenobiotic. It is a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tetrol and a tertiary amino compound. It derives from a hydride of an aconitane.	N/A
10409977	The molecule is an aryl beta-D-glucoside that is hydroxytyrosol in which the phenolic hydrogen at position 4 has been replaced by a beta-D-glucosyl residue. It has a role as a neuroprotective agent and a plant metabolite. It is an aryl beta-D-glucoside, a member of catechols and an aromatic ether. It derives from a hydroxytyrosol.	N/A
6991986	The molecule is an N-acetyl-D-alpha-amino acid anion that is the conjugate base of N-acetyl-D-methionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetyl-D-methionine. It is an enantiomer of a N-acetyl-L-methioninate.	N/A
134716637	The molecule is a monocarboxylic acid anion that is the conjugate base of (+)-beta-macrocarpen-15-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (+)-beta-macrocarpen-15-oic acid.	N/A
10726905	The molecule is an isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic with (2R,4aR,8aR)-configuration. It has been isolated from termites. It has a role as an animal metabolite. It is a selinene and a member of octahydronaphthalenes.	N/A
54677972	The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 4-hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxylic acid 1,1-dioxide with the exocyclic nitrogen of 5-methylisoxazolin-3-amine. A non-steroidal anti-inflammatory drug of the oxicam class, it is used to relieve pain and works by preventing the production of endogenous prostaglandins involved in the mediation of pain, stiffness, tenderness and swelling. It has a role as an analgesic, a cyclooxygenase 1 inhibitor, a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an antirheumatic drug. It is a benzothiazine, a member of isoxazoles, a monocarboxylic acid am	N/A
132282134	The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#15-CoA; major species at pH 7.3. It is a conjugate base of an oscr#15-CoA.	N/A
4679	The molecule is a member of the class of benzimidazoles carrying trifluoromethoxy and (2-methoxy-4-methylpyridin-6-yl)sulfinyl substituents at positions 1 and 2 respectively. It is used (generally as the corresponding sodium salt, pantoprazole sodium) for the treatment of gastro-oesophageal reflux disease, dyspepsia, peptic ulcer disease, and Zollinger-Ellison syndrome. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor, an anti-ulcer drug and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is a member of benzimidazoles, a member of pyridines, an organofluorine compound, a sulfoxide and an aromatic ether. It is a conjugate acid of a pantoprazole(1-).	N/A
49866383	The molecule is a hydroxycalciol that is vitamin D3 (calciol) in which the hydrogen at position 25 has been replaced by a hydroxy group. It has a role as a human metabolite. It is a hydroxycalciol, a member of D3 vitamins and a triol.	N/A
444972	The molecule is a butenedioic acid in which the double bond has cis- (Z)-configuration. It has a role as a plant metabolite, an algal metabolite and a mouse metabolite. It is a conjugate acid of a fumarate(1-).	N/A
138756165	The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-beta-D-glucoside. It is a conjugate base of a (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-beta-D-glucoside.	N/A
11246488	The molecule is a hydrochloride obtained by combining PD-153035 with one molar equivalent of hydrochloric acid. An epidermal growth factor receptor antagonist, used as an antineoplastic agent. It has a role as an epidermal growth factor receptor antagonist and an antineoplastic agent. It contains a PD-153035(1+).	N/A
31200	The molecule is an organic thiophosphate, an organothiophosphate insecticide and an organonitrogen compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a 4-nitrocresol.	N/A
6917929	The molecule is a sesquiterpene lactone that is isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is a tertiary alcohol, a bridged compound, a diol, a gamma-lactone, an organic heteropentacyclic compound and a sesquiterpene lactone.	N/A
53477670	The molecule is a hydroxylysine that is lysinate substituted at position 5 by a hydroxy group. It is a conjugate base of a 5-hydroxylysine.	N/A
122391240	The molecule is a glycosyloxyflavone that is 3',5'-di-O-methyltricetin (tricin) in which the phenolic hydrogen at position 7 has been replaced by a 6-O-(carboxyacetyl)-beta-D-glucopyranosyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a dicarboxylic acid monoester, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a polyphenol. It derives from a 3',5'-di-O-methyltricetin.	N/A
86289136	The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-N-hydroxy-beta-L-evernosamine; major species at pH 7.3. It is a conjugate base of a dTDP-N-hydroxy-beta-L-evernosamine.	N/A
6277	The molecule is an acetate salt in which the cationic component is cobalt(2+). It has a role as a carcinogenic agent and a genotoxin. It is an acetate salt and a cobalt molecular entity. It contains a cobalt(2+).	N/A
132472357	The molecule is a docosanoid anion that is the conjugate base of 7,16,17-trihydroxy-(14E,19Z)-docosa-8,10,12,14,19-pentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 7,16,17-trihydroxy-(14E,19Z)-docosa-8,10,12,14,19-pentaenoic acid.	N/A
9908783	The molecule is a pyrimidopyrimidine that is 1H,7H-pyrido[1,2-a]pyrimidine which is substituted at positions 1, 3, 4, and 7 by benzyl, 2-aminopyrimidin-2-yl, methyl, and methylidene groups, respectively. It is a potent, orally bioavailable PARP inhibitor. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor.	N/A
3485262	The molecule is a dithiocarbamate salt that is the zinc salt of dimethyldithiocarbamic acid. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt and a zinc molecular entity. It contains a dimethyldithiocarbamate and a zinc(2+). It derives from a dimethyldithiocarbamic acid.	N/A
135398643	The molecule is a purine ribonucleoside 5'-triphosphate having inosine as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an inosine phosphate and a purine ribonucleoside 5'-triphosphate. It is a conjugate acid of an ITP(3-).	N/A
65732	The molecule is an organic chloride salt. It has a role as an antineoplastic agent, an apoptosis inducer and an antibacterial agent. It contains a 3,6-diamino-10-(phenylazo)-1,3-dihydrobenzo[a]phenazine.	N/A
68848	The molecule is an N-methylated ergot alkaloid that is ergoline in which the beta-hydrogen at position 8 is replaced by a (dimethylsulfamoyl)nitrilo group and the hydrogen at position 2 is replaced by a methyl group. A dihydroergocristine derivative, it is a selective antagonist of the 5-HT2 sub-type of serotonin receptors. It has a role as a serotonergic antagonist, an antiparkinson drug and an antidyskinesia agent. It is an ergot alkaloid and a sulfonamide.	N/A
21283465	The molecule is an imidazolyl carboxylic acid anion that is the conjugate base of 1-methyl-5-hydroxyimidazole-4-acetic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3. It is a conjugate base of a 1-methyl-5-hydroxyimidazole-4-acetic acid.	N/A
53344596	The molecule is a lignan that is 1,2,3,4-tetrahydronaphthalene substituted by methyl groups at positions 2 and 3, hydroxy groups at positions 7 and 8, a methoxy group at position 5 and a 3,4-dihydroxy-5-methoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of catechols and a member of guaiacols.	N/A
53477637	The molecule is a steroidal-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of chenodeoxycholoyl-CoA; major species at pH 7.3. It is a conjugate base of a chenodeoxycholoyl-CoA.	N/A
40490621	The molecule is a 17,18-EETeTr(1-) in which the epoxy group has (17R,18S)-configuration. It is a 17,18-EETeTr(1-) and an EpETE(1-). It is a conjugate base of a 17(R),18(S)-EETeTr.	N/A
25229567	The molecule is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a QSY9 succinimidyl ester(1+).	N/A
11268094	The molecule is a member of the class of pyrazoles that is 1H-pyrazole-3-carboxamide in which the amino hydrogen at position 1 is replaced by a 2,6-difluorobenzoyl group and the hydrogen attached to the nitrogen at position 5 is replaced by a piperidin-4-yl group. It is a selective, peripherally acting dopamine D2 receptor agonist. It has a role as a dopaminergic agonist, an antiparkinson drug and an antidyskinesia agent. It is a member of pyrazoles, a member of piperidines, a member of monofluorobenzenes, an aromatic amide and a secondary carboxamide.	N/A
90657233	The molecule is a carotenoid ether that is spirilloxanthin substituted at positions 2 and 2' by oxo and hydroxy groups respectively. It is a carotenone, a carotenoid ether and a carotenol. It derives from a spirilloxanthin.	N/A
47965	The molecule is a semisynthetic first-generation cephalosporin antibiotic having methyl and 4-hydroxyphenylacetamido side-groups. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative and a beta-lactam antibiotic allergen. It is a conjugate acid of a cefadroxil(1-).	N/A
145944422	The molecule is a linear tetrasaccharide derivative consisting of an alpha-D-mannose residue, a 6-O-(2-aminoethylphosphono)-alpha-D-mannose residue, an alpha-D-mannose residue and one further alpha-D-mannose residue, linked sequentially (1->2), (1->6) and (1->2), with the two alpha-D-mannose residues linked (1->6) at the 6-position, and with the glucosamine residue linked glycosidically to a 6-sulfanylhexyl group. It is a tetrasaccharide derivative and a glycoside.	N/A
1549438	The molecule is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of D-alanyl-D-serine. Major species at pH 7.3. It is a tautomer of a D-alanyl-D-serine.	N/A
70697829	The molecule is a steroid saponin that consists of deoxycholic acid attached to alpha-D-glucopyranosyl residue at position 3 via a glycoidic linkage and a alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranosyl residue at position 28 via a glycoidic linkage. Isolated from Dracaena mannii, it exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a steroid saponin, a dicarboxylic acid monoester, an alpha-D-glucoside and a disaccharide derivative. It derives from a deoxycholic acid.	N/A
169137	The molecule is the parent structure of the family of 1,2,3,4-tetrahydrobenzo[2,3-g]quinone species. It is a benzoquinone and a member of 1,2,3,4-tetrahydrobenzo[2,3-g]quinones.	N/A
92097	The molecule is a pentacyclic triterpenoid that is oleanane substituted by a hydroxy group at the 3beta-position and with a double bond between positioins 18 and 19. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an oleanane.	N/A
460602	The molecule is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a human metabolite. It is a lysophosphatidylcholine 16:0 and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a hexadecanoic acid.	N/A
117	The molecule is an imidazolyl carboxylic acid that is 1H-imidazole with amino and carboxylic acid group substituents at positions 1 and 2 respectively. It has a role as a metabolite. It is a conjugate acid of a 5-amino-1H-imidazole-2-carboxylate.	N/A
10404741	The molecule is an organic heterotetracyclic compound that is 6H-furo[3,2-c]xanthen-6-one substituted by hydroxy groups at positions 7 and 10 and a 2-methylbut-3-en-2-yl group at position 2. It is isolated from Garcinia subelliptica and exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a cyclic ketone, a polyphenol, an organic heterotetracyclic compound and a member of furans.	N/A
11481776	The molecule is a carbobicyclic compound that is (8aS)-1,2,3,3a,4,5,8,8a-octahydroazulene substituted by a hydroperoxy group at position 5, a methyl group at position 3 and an isopropenyl group at position 2 (the 3R,5S,8aR stereoisomer). Isolated from the rhizomes of Zingiber officinale, it exhibits inhibitory activity against COX-1 and COX-2. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor and a plant metabolite. It is a carbobicyclic compound, a tertiary allylic alcohol and a hydroperoxide.	N/A
11170991	The molecule is a ketoaldopentose and deoxypentose that is 2-oxopentan-3-ol substituted by a hydroxy group at position 4 (the 3R-stereoisomer). It is a deoxyhexose, a ketoaldopentose and a secondary alpha-hydroxy ketone.	N/A
9109155	The molecule is an N-(1-benzylpyrrolidin-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine in which the chiral centre has R configuration. It is an enantiomer of a (S)-Fasnall.	N/A
24900162	The molecule is a cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at positions 2 and 6 on the indole ring by 3-methylbut-2-enoyl and methoxy groups respectively. It has a role as a breast cancer resistance protein inhibitor. It is a dipeptide, a member of indoles, a pyrrolopyrazine, an aromatic ether, an aromatic ketone and an indole alkaloid. It derives from a brevianamide F.	N/A
86311107	The molecule is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 2, 4', 5 and 7 respectively. It has a role as a plant metabolite. It is a tetrahydroxyflavanone and a member of 2-hydroxyflavanones. It derives from a (2S)-flavanone.	N/A
91768	The molecule is a 2-(4-{[3-chloro-5-(trifluoromethyl)phenoxy]methyl}phenyl)-3-methylbutanamide that has R configuration. It is the most active enantiomer of the (racemic) pyrethroid ester insecticide aldicarb. It has a role as a pyrethroid ester insecticide and an agrochemical. It is an enantiomer of a (S)-aldicarb.	N/A
439524	The molecule is the D-enantiomer of leucine. It has a role as a bacterial metabolite and a Saccharomyces cerevisiae metabolite. It is a leucine and a D-alpha-amino acid. It is a conjugate base of a D-leucinium. It is a conjugate acid of a D-leucinate. It is an enantiomer of a L-leucine. It is a tautomer of a D-leucine zwitterion.	N/A
45480539	The molecule is a dodecyl glycol derivative consisting of eight (8) methoxy-substituted propyl groups attached to a central nitrogen; used as a softening agent in the manufacture of polyester resins.	N/A
168356	The molecule is a gamma-amino acid that is GABA in which the hydrogen at position 4 is replaced by an aminomethyl group. It is a gamma-amino acid, a monocarboxylic acid and a primary amino compound. It derives from a butyric acid. It is a conjugate acid of a 4-aminobutyrate. It is a tautomer of a 4-aminobutanoic acid zwitterion.	N/A
119219	The molecule is a dihydroxybenzaldehyde carrying hydroxy substituents at positions 2 and 4. It has a role as a Penicillium metabolite, a mouse metabolite and a human metabolite.	N/A
10313378	The molecule is a disaccharide derivative consisting of D-ribofuranose having a 2-(methylsulfanyl)ethyl group attached at the 5-position. It derives from a D-ribofuranose.	N/A
5215	The molecule is a sulfonamide consisting of pyrimidine having a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent, a dermatologic drug, a xenobiotic, an environmental contaminant and a drug allergen. It is a member of pyrimidines, a sulfonamide, a substituted aniline and a sulfonamide antibiotic. It derives from a sulfanilamide.	N/A
16091519	The molecule is a beta-D-glucoside with 2-(3,4-dihydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 4. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside, a carboxylic ester, a member of catechols, a monosaccharide derivative and a phenylethanoid.	N/A
9998041	The molecule is a monovalent inorganic anion that consists of manganic acid where one of the two OH groups has been deprotonated. It is a manganese oxoanion and a monovalent inorganic anion. It is a conjugate base of a manganic acid. It is a conjugate acid of a manganate(2-).	N/A
135514797	The molecule is a pyridine alkaloid that is 2,2'-bipyridine substituted at positions 4 and 4' by methoxy and (E)-(hydroxyimino)methyl groups respectively. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is an aldoxime, a pyridine alkaloid and an aromatic ether. It derives from a hydride of a 2,2'-bipyridine.	N/A
102571769	The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 15-HPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15-HPETE.	N/A
74563	The molecule is a straight-chain fatty acid consisting of valeric acid having an oxo group at position 2. It has a role as a human metabolite. It derives from a valeric acid. It is a conjugate acid of a 2-oxopentanoate.	N/A
15047965	The molecule is a methyl-branched fatty acid that is pentacosanoic acid substituted by a methyl group at position 22. It is a very long-chain fatty acid, a branched-chain saturated fatty acid and a methyl-branched fatty acid. It derives from a pentacosanoic acid.	N/A
122391323	The molecule is an S-substituted glutathione(1-) resulting from the protonation of the primary amino group and the deprotonation of both of the carboxy groups of S-chloromethylglutathione. The major microspecies at pH 7.3. It is a S-substituted glutathione(1-) and an organochlorine compound. It derives from a glutathionate(1-).	N/A
21597700	The molecule is an alkapentaene that is tetracos-1-ene with 4 cis double bonds at positions 6,9,12 and 15. It has a role as an algal metabolite.	N/A
36573	The molecule is an oxazoline derivative having an oxo group at the 2-position and an S-sulfo group at the 5-position. It is a member of isoxazoles and an organosulfonic acid.	N/A
132472336	The molecule is a docosanoid anion that is the conjugate base of resolvin T3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a docosanoid anion. It is a conjugate base of a resolvin T3.	N/A
151927	The molecule is an organic phosphonium ion that is the conjugate acid of N,N,N-trimethylphosphinopropylamine. It is a conjugate acid of a N,N,N-trimethylphosphinopropylamine.	N/A
4643312	The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of glyceric acid. It is a conjugate base of a glyceric acid.	N/A
25240371	The molecule is a triacyl-sn-glycerol in which the acyl groups at positions 1, 2 and 3 are specified as oleoyl, linoleoyl and oleoyl respectively. It has a role as a mouse metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 56:3. It derives from an oleic acid and a linoleic acid.	N/A
440961	The molecule is a UDP-N-acetyl-mannosaminouronic acid in which the N-acetyl-mannosaminouronic acid fragment has alpha-configuration at its anomeric centre. It is a conjugate acid of an UDP-N-acetyl-alpha-D-mannosaminouronate(3-).	N/A
452110	The molecule is a phosphatidylcholine 32:0 in which the acyl group specified at positions 1 and 2 are hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.	N/A
58177710	The molecule is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-hexadecanoyl-sn-glycero-3-phosphoethanolamine. It is a lysophosphatidylethanolamine zwitterion 16:0 and a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-hexadecanoyl-sn-glycero-3-phosphoethanolamine.	N/A
195103	The molecule is an amino disaccharide consisting of N-acetylneuraminyl and N-beta-D-glucosaminyl residues linked (2->6). It is an amino disaccharide and a glucosamine oligosaccharide.	N/A
86291590	The molecule is an organic sodium salt resulting from the replacement of the proton from the sulfonamide nitrogen of dasabuvir by a sodium ion. Used in combination with ombitasvir, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a nonnucleoside hepatitis C virus polymerase inhibitor. It contains a dasabuvir(1-).	N/A
5311051	The molecule is a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid and a chlorinated steroid. It has a role as an immunosuppressive agent, an anti-inflammatory drug and an anti-asthmatic drug. It derives from a Delta(1)-progesterone.	N/A
53359463	The molecule is a lignan that consists of (+)-lyoniresinol attached to a beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Indigofera heterantha, it exhibits inhibitory activity against lipoxygenase. It has a role as a metabolite and a lipoxygenase inhibitor. It is a lignan, a beta-D-glucoside, a monosaccharide derivative, a member of oxolanes, a member of phenols and a member of guaiacols. It derives from a (+)-lyoniresinol.	N/A
2266	The molecule is an alpha,omega-dicarboxylic acid that is nonane with two carboxylic acid groups at positions C-1 and C-9. It has a role as a metabolite. It is a conjugate acid of an azelaate(2-).	N/A
53481753	The molecule is a phosphatidylcholine O-42:3 in which the alkyl and acyl groups specified at positions 1 and 2 are docosyl and (10Z,13Z,16Z)-docosatrienoyl respectively. It is a phosphatidylcholine O-42:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a (10Z,13Z,16Z)-docosatrienoic acid.	N/A
24820759	The molecule is a nucleoside triphosphate analogue that is ATP in which one of the hydroxy groups at the 3' position is substituted by a 2,4,6-trinitrophenyl group. It is a C-nitro compound, a nucleoside triphosphate analogue and an organic heterobicyclic compound. It derives from an ATP.	N/A
65070	The molecule is a pyrimidine 2'-deoxyribonucleoside 5'-triphosphate having uracil as the nucleobase. It is a deoxyuridine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-triphosphate. It is a conjugate acid of a dUTP(3-).	N/A
9547164	The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as tetradecanoyl and (9Z)-octadecenoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a tetradecanoate ester. It derives from an oleic acid. It is a conjugate acid of a 1-tetradecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphate(2-).	N/A
91474	The molecule is a 3beta-sterol that is cholesterol substituted at position 24 by an oxo group. It has a role as a mouse metabolite. It is a 3beta-sterol, a cholestanoid and a 24-oxo steroid.	N/A
18954	The molecule is the ammonium salt of citric acid. It has a role as a food acidity regulator and a fertilizer. It is an ammonium salt and a citrate salt. It contains a citrate(3-).	N/A
71339995	The molecule is a omega-hydroxy fatty acid that is nonacosanoic acid substituted by a hydroxy group at position 29. It derives from a nonacosanoic acid.	N/A
78093979	The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (10R)-10-hydroxydecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (10R)-10-hydroxydecanoic acid. It is a conjugate acid of an ascr#16(1-).	N/A
11435803	The molecule is an alpha,beta-unsaturated monocarboxylic acid that is (E)-non-2-enoic acid in which the hydrogens at position 9 are replaced by a methyl group. It is a medium-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a monounsaturated fatty acid.	N/A
122164864	The molecule is a 2-(omega-methylthio)alkylmaleic acid in which the 2-alkyl group is specified as 2-(methylthio)ethyl. It is a conjugate acid of a 2-(2-methylthio)ethylmaleate(2-).	N/A
91856437	The molecule is a disaccharide that is D-galactose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-galactopyranoside. It is an alpha-D-galactoside and a glycosylgalactose. It derives from a D-galactopyranose.	N/A
32014	The molecule is a nucleoside 3',5'-cyclic phosphate that is 7-bromo-7-deazaadenosine 3',5'-cyclic phosphate attached to a (2R,5S)-5-hydroxy-2-methyltetrahydrofuran-3-carboxy group at position 3'. Isolated from the marine sponge Pseudoceratina, it exhibits calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is a member of oxindoles, a nucleoside 3',5'-cyclic phosphate, a C-glycosyl compound and an organobromine compound.	N/A
21114947	The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of keto-D-fructose 6-phosphate; major species at pH 7.3. It is a conjugate base of a keto-D-fructose 6-phosphate.	N/A
9338	The molecule is a dihydroxybenzoic acid having the two hydroxy groups at the 2- and 6-positions. It has a role as a MALDI matrix material, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, a human metabolite, a fungal metabolite and a mouse metabolite. It derives from a benzoic acid. It is a conjugate acid of a 2,6-dihydroxybenzoate.	N/A
7310978	The molecule is a hexadienedioate compound having a 2-carboxy substituent. It derives from a muconate. It is a conjugate base of a (2Z,4E)-5-carboxypenta-2,4-dienoic acid.	N/A
10198228	The molecule is a beta-lactam obtained by formal condensation of the carboxy group of (2R)-2-aminobutanoic acid with the amino group of (2S)-2-aminobutanoic acid in which the nitrogen atoms are linked to a bis(2-hydroxyborono)methane moiety. An antibacterial agent isolated from the marine sponge Pseudoceratina. It has a role as an antibacterial agent and a marine metabolite. It is a beta-lactam, a monocarboxylic acid, an organoboron compound and a primary amino compound.	N/A
70697892	The molecule is a triterpenoid saponin with hederagenin as the aglycone part. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin and a carboxylic ester. It derives from a hederagenin.	N/A
86290020	The molecule is a 1,2-diacyl-3-(beta-D-galactosyl)-sn-glycerol in which the 1- and 2- acyl groups are both specified as linoleoyl. It derives from a linoleic acid.	N/A
56951724	The molecule is an organophosphate oxoanion that is the trianion of beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of carboxylic acid and diphosphate functions; major species at pH 7.3. It is a conjugate base of a beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol.	N/A
9909190	The molecule is a member of the class of dihydronaphthalenes that is 1,2-dihydronaphthalene which is substituted at positions 1, 1, 4, and 6 by methyl, methyl, (2-phenylethynyl)group and 2-(p-carboxyphenyl)vinyl groups, respectively. It is a potent retinoic acid receptor gamma (RARbeta) agonist that also exhibits anti-cancer properties. It has a role as a retinoic acid receptor beta agonist, an antineoplastic agent, a retinoic acid receptor gamma antagonist, a retinoic acid receptor alpha antagonist and a teratogenic agent. It is a member of dihydronaphthalenes, an acetylenic compound, a member of benzoic acids, an aromatic ether and an olefinic compound.	N/A
10343437	The molecule is a scalarane sesterterpenoid lactone, a metabolite of marine sponges of the family Thorectidae (order dictyoceratida). It has a role as a metabolite.	N/A
91972197	The molecule is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate. It is a conjugate base of a gal	N/A
70679030	The molecule is an oligosaccharide sulfate consisting of 6-sulfated beta-D-glucose having an alpha-L-fucosyl residue attached at the 3-position and a beta-D-galactosyl residue attached at the 4-position. It is an oligosaccharide sulfate and an amino trisaccharide.	N/A
5462148	The molecule is an organic phosphate that is the 1,2-dihydroxy-5-(methylthio)pent-1-en-3-yl ester of phosphoric acid. It is an organic phosphate, a sulfur-containing carboxylic acid and an enol. It derives from a phosphoric acid. It is a conjugate acid of a 1,2-dihydroxy-5-(methylthio)pent-1-en-3-yl phosphate(2-).	N/A
10648	The molecule is a hydrochloride obtained by combining equimolar amounts of benazepril and hydrochloric acid. An angiotensin-converting enzyme inhibitor, used for the treatment of high blood pressure and congestive heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, an antihypertensive agent and a vasodilator agent. It contains a benazepril(1+).	N/A
101597	The molecule is the hydrochloride salt of piperidine-3-hydroxy-1-(phenyl)propyl. It has a role as a muscarinic antagonist. It contains a 3-hydroxy-1-(phenyl)propylpiperidinium.	N/A
129626727	The molecule is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyoctanoic acid It is a hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a 2-hydroxyoctanoic acid. It is a conjugate acid of a 2-hydroxyoctanoyl-CoA(4-).	N/A
3168	The molecule is a member of the class of quinazolines that is quinazolin-4-one substituted at position 2 by a 4-(p-fluorophenyl)-4-oxobutyl group and at position 5 by a piperidin-1-yl group. A first generation antipsychotic, its properties are generally similar to those of haloperidol. It has a role as a first generation antipsychotic, a serotonergic antagonist and a dopaminergic antagonist. It is a member of quinazolines, a member of piperidines, an organofluorine compound and an aromatic ketone. It is a conjugate base of a pipamperone(2+).	N/A
24865464	The molecule is a 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both palmitoyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae.	N/A
160883	The molecule is a quaternary ammonium ion derived from scopolamine by methylation of the tertiary amino group. It has a role as a cholinergic antagonist. It derives from a scopolamine.	N/A
73981	The molecule is a magnesium salt composed of magnesium and chloride ions in a 1:2 ratio. It has a role as a laxative and a gastrointestinal drug. It is a magnesium salt, an inorganic chloride and a magnesium halide.	N/A
90659193	The molecule is an N,N-dihydroxy-L-polyhomomethioninate that is the conjugate base of N,N-dihydroxy-L-tetrahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N,N-dihydroxy-L-polyhomomethioninate and a N,N-dihydroxytetrahomomethioninate. It is a conjugate base of a N,N-dihydroxy-L-tetrahomomethionine.	N/A
46173730	The molecule is a polyprenyl glycosyl phosphate consisting of beta-D-galactose attached at the 1-position to ditrans,polycis-undecaprenyl phosphate. It is a conjugate acid of a beta-D-galactosyl ditrans,polycis-undecaprenyl diphosphate(2-).	N/A
51402819	The molecule is a quercetin O-glycoside that is quercetin substituted by a alpha-D-rhamnosyl moiety at position 3 via a glycosidic linkage. It has a role as an antioxidant, an antileishmanial agent, an EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor, an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite. It is a monosaccharide derivative, a tetrahydroxyflavone, an alpha-D-rhamnoside and a quercetin O-glycoside. It is a conjugate acid of a quercitrin-7-olate.	N/A
76965883	The molecule is a hydrate that is the monohydrate form of (R)-tosufloxacin tosylate. It contains a (R)-tosufloxacin tosylate. It is an enantiomer of a (S)-tosufloxacin tosylate hydrate.	N/A
21594148	The molecule is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 3 and 23 respectively. It has been isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite and an anti-inflammatory agent. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.	N/A
5281645	The molecule is a C-glycosyl compound that is 8,9-dihydroxy-3H-furo[2,3-h]chromen-3-one substituted by a beta-D-glucopyranosyl residue at position 8 via a C-glycosyl linkage. It has a role as a plant metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a C-glycosyl compound, an organic heterotricyclic compound, a cyclic ketone, a member of phenols and a cyclic hydroxy ketone.	N/A
16617	The molecule is a hexanoate ester resulting from the formal condensation of hexanoic acid (caproic acid) with isobutanol. It has a role as a metabolite. It derives from an isobutanol.	N/A
49852308	The molecule is a 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of 2'-deoxyuridine 5'-triphosphate, arising from deprotonation of three of the four triphosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dUTP. It is a conjugate acid of a dUTP(4-).	N/A
91666421	The molecule is a N-acylphosphatidylethanolamine in which the N-acyl group is specified as arachidonoyl while the phosphatidyl acyl groups are both specified as oleoyl. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).	N/A
1730593	The molecule is a 1,3-thiazolidinone that is 4-methyl-1,3-thiazolidin-2-one which is substituted at positions 3 and 5 by (2E)-4-(methyldiazenyl)but-2-en-1-yl and 4-methoxyphenyl groups, respectively. It is used (usually as its hydrochloride salt) for the treatment of hereditary tyrosinemia type 1. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a 1,3-thiazolidinone, a diazenide and an aromatic ether. It is a conjugate base of a naftaloxide(1+).	N/A
91856787	The molecule is a galactotriose consisting of two alpha-D-galactopyranose residues and a beta-D-galactopyranose residue joined in sequence by (1->6) and (1->6) glycosidic bonds.	N/A
62999	The molecule is the dihydrochloride salt of ciprofloxacin. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antibacterial drug, a topoisomerase IV inhibitor and an antiinfective agent. It contains a ciprofloxacin hydrochloride (anhydrous).	N/A
93486	The molecule is a member of the class of pyridines that is 2-methoxy-pyridine in which the hydrogen at position 6 is replaced by a (3,3-dimethylphenyl)thiocarboxamido group. It is a member of pyridines, a monothiocarboxamide and an aromatic ether.	N/A
53262337	The molecule is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3.	N/A
70697754	The molecule is a pentacyclic triterpenoid that is urs-12-ene substituted by hydroxy groups at positions 2, 3, 19 and 23 and a carboxy group at position 28 (the 2alpha,3alpha stereoisomer). Isolated from Juglans sinensis, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an ursane.	N/A
11953795	The molecule is a dicarboxylic acid monoamide obtained by the formal condensation of one of the carboxy groups of adipic acid with the amino group of cysteathionine. It has a role as a human metabolite and a mouse metabolite. It is a thioester, a dicarboxylic acid monoamide and a S-substituted cysteathionine.	N/A
146672896	The molecule is a peptide anion obtained by removal of a proton from the carboxylic acid group of N-acetylmuramoyl-N-[(2S)-2-(4-deoxy-beta-D-glucopyranosyl)-2-hydroxyacetyl]-L-alanyl-D-glutamine. It is a conjugate base of a N-acetylmuramoyl-N-[(2S)-2-(4-deoxy-beta-D-glucopyranosyl)-2-hydroxyacetyl]-L-alanyl-D-glutamine.	N/A
56926207	The molecule is a withanolide saponin that consists of 22,26-epoxyergosta-5,24-dien-28-ol substituted by hydroxy groups at positions 4 and 19, a oxo group at position 26 and a beta-D-glucopyranosyl residue at position 28 via a glycosidic linkage. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a withanolide saponin, a beta-D-glucoside, a delta-lactone, a 4-hydroxy steroid, a 19-hydroxy steroid, an ergostanoid and a 3beta-hydroxy-Delta(5)-steroid.	N/A
65977	The molecule is an N(2)-acetyl-N(6)-acyl-L-lysine having acetyl as the N(6)-acyl group. It is a N(2)-acetyl-N(6)-acyl-L-lysine and an acetyl-L-lysine. It is a conjugate acid of a N(2)-acetyl-N(6)-acetyl-L-lysinate.	N/A
552086	The molecule is an organochlorine compound that is cyclopentadiene substituted on positions 1 and 2 by oxolane-2-yl and 2,4,4-trichloro-2-methylpentyl groups respectively. It is a member of cyclopentadienes, an oxolane and an organochlorine compound.	N/A
132472338	The molecule is a docosanoid anion that is the conjugate base of (8E,10Z,13Z,16Z,19Z)-7-hydroxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of an (8E,10Z,13Z,16Z,19Z)-7-hydroxydocosapentaenoic acid.	N/A
53262360	The molecule is a carbohydrate acid which is the 2-(6-phosphono-alpha-D-glucoside) of 3-deoxy-D-manno-oct-2-ulopyranosonic acid. It is a monocarboxylic acid and a carbohydrate acid derivative. It is a conjugate acid of a 2-O-(6-phosphonato-alpha-D-glucosyl)-3-O-deoxy-D-manno-oct-2-ulopyranosate(3-).	N/A
54684684	The molecule is the conjugate base of xanthurenic acid; major species at pH 7.3. It is a conjugate base of a xanthurenic acid.	N/A
5281603	The molecule is a trimethoxyflavone that is quercetagetin methylated at position 7. It has a role as a metabolite, an antioxidant, an analgesic, an EC 1.1.1.21 (aldehyde reductase) inhibitor and a lipoxygenase inhibitor. It is a member of flavonols, a pentahydroxyflavone and a monomethoxyflavone. It derives from a quercetagetin.	N/A
135515530	The molecule is an oxime O-ether that is the O-cyclopropylmethoxy derivative of N-(2-(2,4,6-trifluorophenyl)phenyl)acetamide. A proinsecticide used for the control of soil-borne insects. It has a role as a proinsecticide, a proacaricide and an agrochemical. It is an organofluorine compound, a monocarboxylic acid amide and an oxime O-ether. It derives from a fenoxaprop-P-ethyl.	N/A
22298950	The molecule is the S-enantiomer of 2-hydroxymyristate. It is a conjugate base of a (2S)-2-hydroxytetradecanoic acid. It is an enantiomer of a (2R)-2-hydroxytetradecanoate.	N/A
91849816	The molecule is a branched amino oligosaccharide that is a octadecasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-D-mannosyl(1->6) linear tetrasaccharide chain [linked (1->6)], and three N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl branched hexasaccharide units [	N/A
7654	The molecule is the acetate ester of 3-phenylpropan-1-ol. It has a role as a metabolite and a fragrance. It is a member of benzenes and an acetate ester.	N/A
70697777	The molecule is a diterpenoid with a phthalide skeleton isolated from the roots of Tripterygium wilfordii and has been shown to exhibit anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a diterpenoid, an organic heterohexacyclic compound, a cyclic ether, an epoxide and a cinnamate ester.	N/A
6441048	The molecule is a lignan that is 5,6,7,8-tetrahydronaphtho[2,3-b]furan substituted by methyl groups at positions 6 and 7, a prop-1-en-1-yl group at position 8 and methoxy groups at positions 3 and 4. Isolated from Saururus cernuus and Saururus chinensis, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a lignan, a member of oxolanes and a member of methoxybenzenes.	N/A
73416432	The molecule is a racemate composed of equimolar amounts of dextrobupivacaine hydrochloride hydrate and levobupivacaine hydrochloride hydrate. A piperidinecarboxamide-based local anaesthetic, it has a slow onset and long duration of action. It has a role as an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor and a local anaesthetic. It contains a dextrobupivacaine hydrochloride hydrate and a levobupivacaine hydrochloride hydrate.	N/A
54751688	The molecule is a purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of carbamic acid. It is a purine ribonucleoside 5'-monophosphate and a member of ureas. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a carbamoyl adenylate(1-).	N/A
2825766	The molecule is a monocarboxylic acid amide formed between phenylacetic acid and the side-chain amino group of 6-amino-3,3-dimethyl-1,3-thiazolidine-4-carboxylic acid (the 3R,4R,S diastereoisomer). It is a cephalosporin antibiotic, a monocarboxylic acid and a monocarboxylic acid amide. It derives from a phenylacetic acid. It is a conjugate acid of a cephalexin(1-).	N/A
299577	The molecule is an organic heterotricyclic compound, a member of azabicycloalkanes and a sulfone. It has a role as an anticoronaviral agent and a HIV-1 reverse transcriptase inhibitor.	N/A
54758613	The molecule is the organosulfate oxoanion formed by proton loss from the sulfate group of N-acetyl-beta-D-galactosamine 6-sulfate. It is a conjugate base of a N-acetyl-beta-D-galactosamine 6-sulfate.	N/A
101062652	The molecule is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tricyclic diterpenoid and a member of p-quinones.	N/A
3536595	The molecule is an imidazolium ion resulting from the protonation of the nitrogen at position 2 of the imidazoline moiety of oxymetazoline. It is a conjugate acid of an oxymetazoline.	N/A
440310	The molecule is a 3-hydroxy carboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a 3,5-diiodo-4-hydroxyphenyl group. It is a 3-hydroxy carboxylic acid, a member of phenols and an organoiodine compound. It derives from a rac-lactic acid. It is a conjugate acid of a 3-(3,5-diiodo-4-oxidophenyl)lactate.	N/A
53239747	The molecule is a fifteen-membered glycopeptide comprising glycyl, 1,3-thiazol-4-ylalanyl, alanyl, glycyl, 3-methylphenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.	N/A
86289328	The molecule is a triacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specified as palmitoyl. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 52:2.	N/A
20434161	The molecule is an aryl sulfate oxoanion that is the conjugate base of 2-aminophenyl hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 2-aminophenyl hydrogen sulfate.	N/A
3086674	The molecule is an organoiodine compound, a monocarboxylic acid ester, a methyl ester, an azabicycloalkane and a tertiary amino compound. It has a role as a fluorochrome.	N/A
903	The molecule is an N-acetylarylamine that is N-acetyltryptamine in which the hydrogen at position 5 on the indole ring has been replaced by a hydroxy group. It has a role as a hallucinogen and a serotonergic agonist. It is a N-acetylarylamine, a member of phenols and a member of tryptamines. It derives from a N-acetyltryptamine.	N/A
10914066	The molecule is an O-acyl carbohydrate that is beta-D-glucose bearing a 3,4-dihydroxybenzoyl substituent at position 1. It derives from a 3,4-dihydroxybenzoic acid.	N/A
10436112	The molecule is a class I yanuthone that is 5,6-epoxy-cyclohex-2-en-1-one which is substituted at positions 3, 4, and 6 by methyl, trans,trans-farnesyl, and 3-hydroxy-3-methyl-4-oxobutanoyloxy groups, respectively (the R,R,R stereoisomer). Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 51.7 +-4.7 muM). It has a role as an Aspergillus metabolite and an antifungal agent. It is a class I yanuthone, a 4-oxo monocarboxylic acid, a tertiary alcohol and a secondary alcohol. It derives from a 3-hydroxy-3-methylglutaric acid.	N/A
21606527	The molecule is a kaempferol O-glucoside that is kaempferol attached to a beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a plant metabolite. It is an alpha-L-rhamnoside, a beta-D-glucoside, a dihydroxyflavone and a kaempferol O-glucoside.	N/A
91851901	The molecule is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl group attached at the 3-position. It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.	N/A
2723698	The molecule is a thiophene substituted at C-2 by a nitrogen atom. It has a role as a photosensitizing agent and a metabolite. It is a member of thiophenes and a heteroarenecarbon.	N/A
173576	The molecule is a monocarboxylic acid consisting of 6-phenylhexanoic acid having an N-(cyclohexyl)methyl substituent at the 6-position. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent, an apoptosis inducer and an angiogenesis inhibitor. It is a monocarboxylic acid and a secondary amino compound.	N/A
6951009	The molecule is an androstanoid that is 5alpha-dihydrotestosterone bearing an additional hydroxy substituent at the 17beta-position. It has a role as an androgen, a human metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid, an androstanoid, a C19-steroid and a 3-oxo-5alpha-steroid. It derives from a 17beta-hydroxy-5alpha-androstan-3-one.	N/A
7408258	The molecule is a dipeptide composed of L-proline and L-serine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-proline and a L-serine.	N/A
62640	The molecule is a hydrate that is the heptahydrate form of zinc sulfate. It is a hydrate and a metal sulfate. It contains a zinc sulfate.	N/A
23724874	The molecule is a hydrate that is the tetrahydrate form of sodium clondronate. It inhibits bone resorption and soft tissue calcification, and is used (generally as the disodium salt tetrahydrate) as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases. It has a role as a bone density conservation agent and an antineoplastic agent. It is a hydrate and an organic sodium salt. It contains a sodium clondronate (anhydrous).	N/A
92865	The molecule is a dipeptide composed of L-glutamic acid and L-glutamic acid joined by a peptide linkage. It has a role as a human metabolite. It derives from a L-glutamic acid. It is a conjugate acid of a gamma-Glu-Glu(3-).	N/A
71728338	The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which both acyl groups are specified as oleoyl; major species at pH 7.3. It is a conjugate base of a 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol).	N/A
441203	The molecule is a platinum coordination entity that is a diammonium salt of platinum(II) chloride. It has a role as a carcinogenic agent and an antineoplastic agent. It is a platinum coordination entity, an organic chloride salt and an ammonium salt. It contains a platinum(II) chloride.	N/A
6999955	The molecule is a monoterpenoid, the 6-carboxy derivative of citronellal. It has a role as a metabolite. It is a monoterpenoid and a 6-methylhept-5-enoic acid. It derives from a citronellal. It is a conjugate acid of a (S)-citronellate.	N/A
5460107	The molecule is a prostaglandins I. It has a role as a mouse metabolite. It is a conjugate acid of a prostaglandin I3(1-).	N/A
6857381	The molecule is a ketoaldonate and a member of xylonates. It derives from a D-xylonate. It is a conjugate base of a D-xylulosonic acid.	N/A
11947720	The molecule is a member of the class of benzoic acids that is 5-methylbenzoic acid which is substituted at position 2 by a (3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl group, in which the cyclohexa-2,5-dien-1-ylidene group is substituted at positions 3 and 5 by 2-sulfophenyl and carboxy groups, respectively. It is a member of benzoic acids, an arenesulfonic acid, a cyclohexadienedione and a member of cinnamic acids. It is a conjugate acid of a chromoxane cyanin R(3-).	N/A
90728	The molecule is an acetate ester that is acetate substituted by a methyl group at position 2 and a hydroxymethyl group at position 1. It has a role as a metabolite. It is an acetate ester and an aldehyde. It derives from a methanol and a propanal.	N/A
6917698	The molecule is an N-alkylpiperazine, a N-arylpiperazine, a member of benzamides, an aromatic amine, a member of monofluorobenzenes, a monomethoxybenzene, a tertiary amino compound, a member of monochlorobenzenes and a substituted aniline.	N/A
129626746	The molecule is a thromboxane anion that is the conjugate base of 19-hydroxycarbocyclic thromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a thromboxane anion, a polyunsaturated fatty acid anion and an oxo fatty acid anion. It derives from a carbocyclic thromboxane A2(1-).	N/A
53481665	The molecule is an N-acylglycine in which the acyl group is specified as tetracosanoyl. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a N-acylglycine and a fatty amide. It derives from a tetracosanoic acid. It is a conjugate acid of a N-tetracosanoylglycinate.	N/A
10065952	The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 6, a methoxy group at position 4 and a 3-methylbut-1-en-2-yl group at position 2. It has been isolated from the stems of Cratoxylum cochinchinense. It has a role as a metabolite and a plant metabolite. It is a member of xanthones, a member of phenols and an aromatic ether.	N/A
5459389	The molecule is a galactosylceramide sulfate in which the sulfo group is located at position 3 and the ceramide N-acyl group is specified as (R)-2-hydroxylignoceroyl. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxylignoceroyl]sphingosine(1-).	N/A
91851869	The molecule is an amino disaccharide comprising N-acetyl-D-glucosamine having an N-acetyl-alpha-D-galactosaminyl residue attached at the 3-position via an alpha-linkage. It is an amino disaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.	N/A
71314663	The molecule is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of chenodeoxycholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, an O-acyl carbohydrate and a steroid glucosiduronic acid. It derives from a chenodeoxycholic acid. It is a conjugate acid of a chenodeoxycholic acid 24-O-(beta-D-glucuronide)(1-).	N/A
9870745	The molecule is trianion of ATP arising from deprotonation of three of the four phosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is an organophosphate oxoanion and an ATP(3-). It is a conjugate base of an ATP(2-). It is a conjugate acid of an ATP(4-).	N/A
21126521	The molecule is an amino disaccharide consisting of N-acetyl-D-galactosamine having a beta-D-galactosyl residue attached at the 6-position. It is an amino disaccharide and a D-Galp-(1->6)-D-GalpNAc.	N/A
91688	The molecule is a member of the class of 1,3-thiazoles that is 4-chloro-1,3-thiazol-2-one in which the hydrogen at position 5 is replaced by a heptylamino group. A fungicide used to control rice blast. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is an organochlorine compound, a member of 1,3-thiazoles and a monoamine fungicide.	N/A
118796915	The molecule is a monocarboxylic acid anion that is the conjugate base of 19-(4-hydroxyphenyl)nonadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 19-(4-hydroxyphenyl)nonadecanoic acid.	N/A
443453	The molecule is a dicarboxylic acid and a C20-gibberellin. It is a conjugate acid of a gibberellin A15(2-). It derives from a hydride of a gibberellin A14.	N/A
25017463	The molecule is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as a metabolite, an actin polymerisation inhibitor, an antineoplastic agent and an animal metabolite. It is a cyclodepsipeptide, a macrocycle, an organobromine compound and a primary alcohol.	N/A
161178	The molecule is 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.	N/A
540	The molecule is a nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a hydroxy group. It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is a nitrile and a one-carbon compound. It is a conjugate acid of a cyanomethylate.	N/A
135563654	The molecule is an organic cation obtained by protonation of the tertiary amino group of gevotroline. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a gevotroline.	N/A
6444206	The molecule is a macrolide antibiotic that is a semisynthetic analogue of concanamycin A, possessing an 18-membered lactone ring and a 6-membered oxane ring in which the hydroxy group at position 23 is glycosylated by a 4-O-beta-D-mannopyranosyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl residue. It is a macrolide antibiotic, a monosaccharide derivative, a disaccharide derivative, a tetrol, a semisynthetic derivative and a lactol. It derives from a concanamycin A.	N/A
9544103	The molecule is the R-enantiomer of 1,2-dioleoyl-3-heptadecanoyl-sn-glycerol. It has a role as a mouse metabolite. It is a 1,2-dioleoyl-3-acyl-sn-glycerol and a triacyl-sn-glycerol. It is an enantiomer of a 1,2-dioleoyl-3-heptadecanoyl-sn-glycerol.	N/A
5281701	The molecule is a pentahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 3', 4', 5 and 7. It is a pentahydroxyflavone and a 7-hydroxyflavonol. It is a conjugate acid of a tricetin(1-).	N/A
50986200	The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 7-methyl-3-oxooct-6-enoyl-CoA; major species at pH 7.3. It derives from an octanoyl-CoA(4-). It is a conjugate base of a 7-methyl-3-oxooct-6-enoyl-CoA.	N/A
3034048	The molecule is a proline derivative that is 4-(phenylsulfanyl)-L-proline in which the amine proton is replaced by a (2S)-3-methyl-2-sulfanylpropanoyl group. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, an anticonvulsant, an apoptosis inhibitor, a cardioprotective agent and a vasodilator agent. It is a N-acyl-L-amino acid, an aryl sulfide, a L-proline derivative and a sulfur-containing amino acid. It is a conjugate acid of a zofenopril(1-).	N/A
6101829	The molecule is a 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine that has (R)-configuration. It is the active enantiomer of citalopram. It has a role as an antidepressant and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a conjugate base of a (R)-citalopram(1+). It is an enantiomer of a (S)-citalopram.	N/A
72715827	The molecule is an zwitterion obtained by transfer of a proton from the carboxy to the primary amino group of 10-carboxy-13-deoxycarminomycin; major species at pH 7.3. It is a tautomer of a 10-carboxy-13-deoxycarminomycin.	N/A
135398596	The molecule is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyguanosine 5'-monophosphate (dGMP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a guanyl deoxyribonucleotide. It is a conjugate base of a 2'-deoxyguanosine 5'-monophosphate.	N/A
57339315	The molecule is an ammonium ion resulting from the protonation of all three amino groups of 6'-oxoparomamine. The major species at pH 7.3. It is a conjugate acid of a 6'-oxoparomamine.	N/A
6993342	The molecule is an organosulfate oxoanion that is the conjugate base of 4-nitrophenyl sulfate; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 4-nitrophenyl sulfate.	N/A
11560992	The molecule is a brassinosteroid that is 5alpha-campestane bearing an oxo substituent at position 3 and a hydroxy substituent at position 24 (the 24S stereoisomer). It has a role as a plant metabolite. It is a brassinosteroid, a 24-hydroxy steroid and a 3-oxo-Delta(4) steroid. It derives from a hydride of a 5alpha-campestane.	N/A
439230	The molecule is the (R)-enantiomer of mevalonic acid. It is a conjugate acid of a (R)-mevalonate. It is an enantiomer of a (S)-mevalonic acid.	N/A
123409	The molecule is a 2-monoglyceride where the acyl group is palmitoyl. It has a role as a Mycoplasma genitalium metabolite and a human blood serum metabolite. It derives from a hexadecanoic acid.	N/A
44237187	The molecule is an organosulfate oxoanion that is the conjugate base of thyroxine sulfate, obtained by deprotonation of the carboxy group and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a thyroxine sulfate.	N/A
440322	The molecule is a purine ribonucleoside 5'-tetraphosphate compound having 5'-xanthosyl residues at the P(1)- and P(4)-positions. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a purine ribonucleoside 5'-tetraphosphate and a xanthosine 5'-phosphate. It is a conjugate acid of a P(1),P(4)-bis(5'-xanthosyl) tetraphosphate(4-).	N/A
44263378	The molecule is a bile acid taurine conjugate derived from ursocholic acid. It has a role as a rat metabolite and a human metabolite. It is a bile acid taurine conjugate, a monocarboxylic acid amide, a 3alpha-hydroxy steroid, a 6beta-hydroxy steroid, a 7beta-hydroxy steroid and a 12alpha-hydroxy steroid. It derives from an ursocholic acid. It is a conjugate acid of a tauroursocholate.	N/A
5249538	The molecule is an ammonium ion that is the conjugate acid of tyramine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a tyramine.	N/A
12312732	The molecule is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an S-hydroxy group at position 13. It has a role as an antifungal agent and a metabolite. It is a labdane diterpenoid and a tertiary alcohol.	N/A
74839	The molecule is an N-acetyl-L-amino acid that is L-phenylalanine in which one of the hydrogens attached to the alpha-nitrogen is replaced by an acetyl group. It is a N-acetyl-L-amino acid and a L-phenylalanine derivative. It is a conjugate acid of a N-acetyl-L-phenylalaninate.	N/A
444881	The molecule is the L-enantiomer of tryptophanium. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a L-tryptophan. It is an enantiomer of a D-tryptophanium.	N/A
20849232	The molecule is a hydroxy fatty acid anion obtained by deprotonation of the carboxy function of lipoxin A4; major species at pH 7.3. It is a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an icosanoid anion. It is a conjugate base of a lipoxin A4.	N/A
5312554	The molecule is a docosadienoic acid having Z double bonds at the 13- and 16-positions. It is a docosadienoic acid and an omega-6 fatty acid. It is a conjugate acid of a (13Z,16Z)-docosadienoate.	N/A
90002174	The molecule is an indolecarboxylic acid that is indole-2-carboxylic acid in which the hydrogens at positions 3 and 4 are replaced by methyl groups. It has a role as a bacterial metabolite. It is a conjugate acid of a 3,4-dimethylindole-2-carboxylate.	N/A
104811	The molecule is a hydrate that is the monohydrate form of phenylbutazone. Commonly used to treat pain, swelling and stiffness associated with arthritis and gout, it was withdrawn from the market in 1984 following association with blood dyscrasis and Stevens-Johnson syndrome. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an antirheumatic drug, a peripheral nervous system drug, an antimicrobial agent, an EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor and a gout suppressant. It contains a phenylbutazone.	N/A
54672239	The molecule is a member of the class of isochromenes that is 1H-isochromene-6,8(7H,8aH)-dione substituted by a prop-1-en-1-yl group at position 3, hydroxy groups at positions 1 and 8a and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium purpurogenum. It has a role as a metabolite, an antiviral agent and a Penicillium metabolite. It is a member of isochromenes, a benzoate ester, an enone, a polyketide, a tertiary alcohol and a tertiary alpha-hydroxy ketone.	N/A
6426850	The molecule is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2,5-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino group at position 2. It is an aromatic amide, an organosulfonic acid, an ether and a member of thiophenes.	N/A
15011611	The molecule is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a member of phenols, an aromatic ether and a tricyclic diterpenoid.	N/A
5288663	The molecule is a disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->8)-linkage with an O-allyl group at the anomeric centre. It is a disaccharide derivative and a glycosyl glycoside.	N/A
78968	The molecule is a member of the class of furans that is furan substituted by a hydroxy group at position 2. It has a role as a Saccharomyces cerevisiae metabolite. It is a member of furans and a cyclic acetal.	N/A
84951	The molecule is a ketooctose derivative that is D-glycero-D-altro-octulose carrying two phosphate substituents at positions 1 and 8. It is a ketooctose derivative and a ketose phosphate.	N/A
121225506	The molecule is a hydrate that is the tetrahydrate form of sodium molybdate. It has a role as a poison. It is a hydrate, an inorganic sodium salt and a molybdate. It contains a sodium molybdate (anhydrous).	N/A
1229	The molecule is an amphetamine in which the parent 1-phenylpropan-2-amine skeleton is substituted at position 1 with an iodo group and the phenyl ring is 2- and 5-substituted with methoxy groups. It is an antihypotensive agent (pressor), an agonist acting directly at alpha-adrenoceptors with selectivity for the alpha-1 adrenoceptor subtype similar to phenylephrine. It has a role as an antihypotensive agent and an alpha-adrenergic agonist.	N/A
3946339	The molecule is an iminium ion obtained by protonation of the imino group of new fuchsin. It is a conjugate acid of a new fuchsin.	N/A
91849027	The molecule is an oligosaccharide sulfate that is 2-deoxy-6-O-sulfo-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-O-sulfo-alpha-L-threo-hex-4-enopyranosidurosyl derivative. It is a disaccharide derivative, an oligosaccharide sulfate and a monocarboxylic acid.	N/A
135473381	The molecule is a cyclic tetrapyrrole that consists of porphyrin bearing four methyl substituents at positions 3, 8, 13 and 17, two vinyl substituents at positions 7 and 12 and two 4-hydroxyphenyl substituents at positions 2 and 18. The parent of the class of protoporphyrins. It has a role as a photosensitizing agent, a metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a protoporphyrinate and a protoporphyrin(1-).	N/A
13926	The molecule is a heteroaryl hydroxy compound that is 1H-indole substituted at position 3 by a phenyl group and at position 2 by an oxo group. It has a role as a metabolite. It is a heteroaryl hydroxy compound and a member of coumarins.	N/A
79129	The molecule is an isocyanide that is cyanide in which the hydrogen is replaced by a cyclohexyl group. It is a member of isocyanides and a carbocyclic compound.	N/A
67183	The molecule is a sulfonamide in which the nitrogen is the exocyclic nitrogen of 1,3-thiazole-2-amine and the sulfonyl nitrogen is that of 4-acetamidobenzenesulfonic acid. It is a sulfonamide and a member of 1,3-thiazoles.	N/A
138911100	The molecule is a pyrazolopyridazine that is pyrazolo[1,5-b]pyridazine which is substituted by a 2-{[(2-morpholinylethyl)amino]pyrimidin-4-yl}phenyl group at position 3 and by an ethoxy group at position 6. It is a pyrazolopyridazine, an aminopyrimidine, a member of morpholines and an aromatic ether.	N/A
101788	The molecule is a 11beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 20-oxo steroid. It derives from a progesterone. It derives from a hydride of a pregnane.	N/A
14464358	The molecule is a C20-gibberellin, initially identified in Gibberella fujikuroi and differing from gibberellin A1 by the substitution of the OH at C-7 (gibbane numbering) by H. It has a role as a plant metabolite. It is a tricarboxylic acid and a C20-gibberellin. It is a conjugate acid of a gibberellin A17(3-).	N/A
37888176	The molecule is a monocarboxylic acid that is (R)-cinnamic acid in which the phenyl ring is substituted at position 2 by a cyclohexyl group. A non-steroidal anti-inflammatory drug, the dihydrate form of the calcium salt is used for the management of mild to moderate pain and for the relief of pain and inflammation associated with disorders such as arthritis. It is pharmacologically similar to aspirin, but causes less gastrointestinal bleeding. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, an antipyretic, a non-narcotic analgesic and a drug allergen. It is a conjugate acid of a naproxen(1-).	N/A
546	The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a phosphono group. It has a role as a bacterial metabolite. It is a monocarboxylic acid and an organic phosphonic acid. It derives from an acetic acid. It is a conjugate acid of a phosphonatoacetate(2-).	N/A
9832350	The molecule is a cholesteryl 6-O-acyl-beta-D-galactoside having palmitoyl as the 6-O-acyl group. It is a cholesteryl 6-O-acyl-beta-D-galactoside and a 3-hydroxy-2-methylcholest-5-en-24-oyl-beta-D-galactoside. It derives from an alpha-palmitoyl-beta-D-galactose.	N/A
18614382	The molecule is a 4-oxo monocarboxylic acid anion. It derives from a cyclopentanecarboxylate. It is a conjugate base of a 3-oxocyclopentanecarboxylic acid.	N/A
3090777	The molecule is an alpha-amino-acid anion that is the conjugate base of tryptophan, arising from deprotonation of the carboxy group. It is an alpha-amino-acid anion and an aromatic amino-acid anion. It is a conjugate base of a tryptophan.	N/A
78350	The molecule is a polyazaalkane that is the 1,4,8,12-tetraaza derivative of undecane. It has a role as an Escherichia coli metabolite. It is a polyazaalkane and a tetramine. It is a conjugate base of an undecaprazinium(4+).	N/A
3768578	The molecule is an organosulfonate oxoanion that is the conjugate base of menadione sulfonate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a menadione sulfonate.	N/A
448972	The molecule is a pyrazolopyrimidine that is 5-chloro-7-(3-methoxy-2-methylphenyl)-5,7-dihydropyrazolo[3,4-a]pyrimidin-4-amine in which the amino hydrogen is replaced by a 3-(but-3-yn-2-yl)-4,6-dimethoxy-2-methylphenyl group. A potent inhibitor of mTOR and AMPK with antineoplastic potential. It has a role as a mTOR inhibitor and an antineoplastic agent. It is a pyrazolopyrimidine, an aromatic ether, an acetylenic compound, an organofluorine compound and a member of monochlorobenzenes.	N/A
121232676	The molecule is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by acetoxy groups at positions 1 and 2, a benzoyloxy group at position 9 and a (pyridin-3-yl)acetoxy group at position 6 (the 1beta,2beta,9alpha,6alpha stereoisomer). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has a role as a metabolite, an antineoplastic agent and a NF-kappaB inhibitor. It is an acetate ester, a benzoate ester, a bridged compound, a dihydroagarofuran sesquiterpenoid, an organic heterotricyclic compound, a member of pyridines and a tertiary alcohol. It derives from a nicotinic acid.	N/A
12487266	The molecule is an enal consisting of but-2-enal substituted at position 3 by a hydroxymethyl group. It has a role as a human metabolite. It is an enal and a primary alcohol.	N/A
45480552	The molecule is an organophosphate oxoanion that is the dianion of 2-acetyl-3-hydroxypropyl phosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a 2-acetyl-3-hydroxypropyl phosphate.	N/A
129659	The molecule is a member of the class of coumarins that is umbelliferone in which the phenolic hydrogen at position 7 has been replaced by a sulfo group. It has a role as a human xenobiotic metabolite, a mouse metabolite and a rat metabolite. It is an aryl sulfate and a member of coumarins. It derives from an umbelliferone. It is a conjugate acid of an umbelliferone sulfate(1-).	N/A
40490689	The molecule is a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoate.	N/A
18752	The molecule is a methyl ester resulting from the formal condensation of the carboxy group of sulfamethylbenzene-1-sulfonic acid with methanol. It is a sulfonamide and a methyl ester.	N/A
3678	The molecule is a tertiary amine in which the nitrogen is substituted by two 2-(phenylmethyl)ethyl groups. It has a role as an antispasmodic drug. It is a tertiary amine and a member of benzenes. It is a conjugate base of an alverine(1+).	N/A
102571757	The molecule is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->3)-[6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched tetrasaccharide unit. It is an oligosaccharide phosphate, a glucosamine oligosaccharide and an amino octasaccharide.	N/A
107737	The molecule is a myo-inositol monophosphate. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1-phosphate(2-).	N/A
5280885	The molecule is a member of the class of prostaglandins J that is (5Z,9Z)-11,12-epidioxyprosta-5,9,13-trienoic acid carrying additional oxo and hydroxy substituents at positions 11 and 15 respectively (the 13E,15S-stereoisomer). It has a role as a human metabolite. It is a prostaglandins J and a secondary allylic alcohol. It is a conjugate acid of a 13,14-dihydro-Delta(12)-prostaglandin J2(1-).	N/A
3024	The molecule is a member of the class of bromomethanes that is methane in which two of the hydrogens have been replaced by bromine. A dense, non-flammible colourless liquid at room temperature (b.p. 760℃) at the temperature, it is widely used as a solvent, a paint stripper, and for the removal of caffeine from coffee and tea. It has a role as a polar aprotic solvent, a carcinogenic agent and a refrigerant. It is a member of bromomethanes and a halomethane.	N/A
44229137	The molecule is tetraanion of feruloyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a feruloyl-CoA.	N/A
151483	The molecule is an L-serine derivative resulting from the formal condensation of the carboxy group of 2,3-dihydroxybenzoic acid with the amino group of L-serine. It has a role as a siderophore and a bacterial metabolite. It is a L-serine derivative, a member of benzamides and a member of phenols. It derives from a 2,3-dihydroxybenzoic acid. It is a conjugate acid of a 3-[(L-serylamino)carbonyl]-2,3-dihydroxybenzoate.	N/A
443265	The molecule is a glucosylglycerol consisting of an beta-D-glucosyl residue attached at position 2 of glycerol via a glycosidic bond. It has a role as an osmolyte and a bacterial metabolite. It is a beta-D-glucoside and a glucosylglycerol. It derives from a glycerol.	N/A
70679003	The molecule is a branched amino nonasaccharide consisting of three repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc joined by (1->3)-linkages with an alpha-L-fucosyl residue attached at the 2-position of the galactose residue at the non-reducing end. It has a role as an epitope. It is an amino nonasaccharide and a glucosamine oligosaccharide.	N/A
5284627	The molecule is an organic heterotricyclic compound that consists of 2,3,4,6-tetrahydro-1-benzofuran-3-ol having geminal methyl groups at position 2, an oxolane ring fused across positions 4 and 5, and an O-N-sulfonyl group at position 6. A transition state analogue inhibitor of catalytic antibody 17B9, it blocks catalytic antibody binding to its target phosphochromene. It has a role as an inhibitor. It is a member of 1-benzofurans, an organic sulfamate, an organic heterotricyclic compound, an oxolane and a cyclic acetal.	N/A
70680305	The molecule is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyisopentadecanoic acid It is a 3-hydroxy fatty acyl-CoA, a methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a 3-hydroxyisopentadecanoyl-CoA(4-).	N/A
86289847	The molecule is an omega-hydroxy fatty acid ascaroside that is oscr#18 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. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#18 and a (3R)-3,11-dihydroxyundecanoic acid. It is a conjugate acid of a bhos#18(1-).	N/A
5329098	The molecule is a member of the class of oxindoles that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is substituted by a 3,5-dimethylpyrrol-2-yl group. It is an ATP-competitive inhibitor of the tyrosine kinase activity of fibroblast growth factor receptor 1. It has a role as a fibroblast growth factor receptor antagonist. It is a member of pyrroles and a member of oxindoles. It derives from a 3-methyleneoxindole.	N/A
5283335	The molecule is a trans-2,3-unsaturated fatty aldehyde that is (E)-non-2-ene in which the allylic methyl group has been oxidised to the corresponding aldehyde. It has a role as an environmental contaminant, a plant metabolite and a fumigant. It is a trans-2,3-unsaturated fatty aldehyde and a long-chain fatty aldehyde. It derives from a hydride of a trans-non-2-ene.	N/A
5353454	The molecule is a member of the class of ureas that is urea substituted by a hydroxy group at position 1, a 3-fluorophenoxy group at position 3 and a 3-methylbut-1-en-1-yl group at position 4. It is a member of ureas, an aromatic ether and a member of monofluorobenzenes.	N/A
49792041	The molecule is an amino tetrasaccharide antigen consisting of three 3-deoxy-D-manno-oct-2-ulose residues and a glucosamine residue (at the reducing end) in a linear sequence, with one phosphate group attached.	N/A
25017464	The molecule is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as a metabolite, an actin polymerisation inhibitor and an antineoplastic agent. It is a cyclodepsipeptide, a macrocycle, an organobromine compound and a member of phenols.	N/A
11966219	The molecule is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 3-carboxy group of citramalic acid. It derives from a citramalic acid. It is a conjugate acid of a citramalyl-CoA(5-).	N/A
135563672	The molecule is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-hexanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is a conjugate base of a N-hexanoyl-(2S)-hydroxyglycine.	N/A
91766	The molecule is an N-acylurea that is N-carbamoyl-2,6-difluorobenzamide substituted by a 3,5-difluoro-4-chlorophenoxy group at the terminal nitrogen atom. It has a role as a xenobiotic, an environmental contaminant and an insecticide. It is a N-acylurea, an aromatic ether, a dichlorobenzene, a difluorobenzene and an organofluorine insecticide. It derives from a N-benzoylurea.	N/A
25001002	The molecule is a triterpenoid that is 4,4,8,14-tetramethyl-1,3,5,6,7,8,11,13-octahydronaphthalene substituted by a 2-oxopropylidene group at position 12 and a methylidene group at position 3 (the 1R,3R,4R,8R,10S,13E,14S,15R stereoisomer). Isolated from the sponge Ulosa and Ascidian Diplosoma virens, it exhibits antimicrobial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. It has a role as a metabolite and an antibacterial agent. It is a triterpenoid, a carbotricyclic compound and an aldehyde.	N/A
41693	The molecule is a piperidine compound having a (2-thienyl)ethyl substituent at the 1-position, a methoxyacetyl group at the 4-position and an N-phenylpropanamido group at the 4-position. It has a role as an opioid analgesic and a mu-opioid receptor agonist. It is a member of piperidines, a member of thiophenes, an anilide and a monocarboxylic acid amide.	N/A
6548	The molecule is a tertiary alcohol that is nonane substituted by hydroxy groups at positions 2 and 8. It has a role as a volatile oil component and a plant metabolite. It is a tertiary alcohol and a diol.	N/A
70788966	The molecule is an L-lysine derivative having a 2,4-dinitrophenyl substituent at the N(6)-position. It is a C-nitro compound, a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It contains a 4-aminobutyl group. It derives from a L-lysine.	N/A
135438605	The molecule is a cyclic ketone that is cyclohexanone substituted at positions 2 and 5 by 4-hydroxy-3-[(ethoxyimino)methyl]but-1-en-1-yl and thian-3-yl groups respectively. It is a member of thiophenes, a cyclic ketone, a ketoxime and a secondary alcohol.	N/A
71728401	The molecule is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,9E,14Z)-icosa-5,9,14-trienoic acid having additional (8R)-hydroxy- and (11R,12S)-epoxy groups. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of an (8R)-hydroxy-(11R,12S)-epoxyicosa-(5Z,9E,14Z)-trienoate.	N/A
70697736	The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid and a benzoate ester.	N/A
90624	The molecule is an optically active form of allothreonine having L-configuration. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is an allothreonine and a L-alpha-amino acid. It is a conjugate base of a L-allothreoninium. It is a conjugate acid of a L-allothreoninate. It is an enantiomer of a D-allothreonine.	N/A
151730	The molecule is a piperidinemonocarboxylic acid that is piperidine-2-carboxylic acid substituted by a hydroxy group at position 4. It has a role as a human urinary metabolite. It is a piperidinemonocarboxylic acid and a hydroxy monocarboxylic acid.	N/A
49852349	The molecule is a monocarboxylic acid anion, obtained by removal of a proton from the carboxylic acid group of N-hydroxy-L-isoleucine. It is a monocarboxylic acid anion, a member of hydroxylamines and a N-hydroxy-alpha-amino-acid anion. It is a conjugate base of a N-hydroxy-L-isoleucine.	N/A
56927727	The molecule is a member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl group is substituted by bromo, hydroxy and nitro groups at positions 3, 4 and 5 respectively. It has a role as an allergen. It is a member of phenylacetic acids, a member of bromobenzenes and a member of 2-nitrophenols. It is a conjugate acid of a (4-hydroxy-5-bromo-3-nitrophenyl)acetate.	N/A
72666	The molecule is a member of the class of pyrazoles that is antipyrine substituted at C-4 by a formamido group. It is a metabolite of metamizole. It has a role as a non-steroidal anti-inflammatory drug, an opioid analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a non-narcotic analgesic, an antipyretic and a drug metabolite. It is a member of pyrazoles and a member of formamides. It derives from an antipyrine.	N/A
51042205	The molecule is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.	N/A
57339205	The molecule is an alkene that is octadec-1-ene substituted by a methyl group at position 16. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of an octadec-1-ene.	N/A
3256859	The molecule is a monocarboxylic acid anion that is the conjugate base of N-(5-carboxy-4-hydroxy-3-nitrophenyl)acetamide arising from deprotonation of the carboxy group. It is a conjugate base of a N-(5-carboxy-4-hydroxy-3-nitrophenyl)acetamide.	N/A
52951052	The molecule is a triterpenoid saponin that is the carboxylic ester obtained by the formal condensation of the carboxy group of hederagenin with beta-D-glucopyranose. It has been isolated from Juglans sinensis. It has a role as a plant metabolite and an anti-inflammatory agent. It is a triterpenoid saponin, a pentacyclic triterpenoid, a monosaccharide derivative, a beta-D-glucoside and a carboxylic ester. It derives from a hederagenin. It derives from a hydride of an oleanane.	N/A
6992378	The molecule is a tripeptide composed of glycine, glycine and L-alanine residues joined in sequence. It has a role as a metabolite. It is a tautomer of a Gly-Gly-Ala zwitterion.	N/A
30479	The molecule is a 1,2,4-triazinone that is 1,2,4-triazin-5(4H)-one substituted by an amino group at position 4, a methylthio group at position 3 and a tert-butyl group at position 6. It has a role as an antifungal agrochemical. It is a 1,2,4-triazinone, an aryl sulfide and an aminopyrimidine.	N/A
348137	The molecule is a member of the class of indole-3-carbaldehydes that is 1H-indole-3-carbaldehyde carrying an additional oxo substituent at position 2. It has a role as a bacterial metabolite. It is a member of indole-3-carbaldehydes and an enone.	N/A
6327678	The molecule is a member of the class of phosphinic acids that is phosphinic acid in which the hydrogen attached to phosphorus is replaced by a hydroxy group. It has a role as an antioxidant. It is a member of phosphinic acids and a one-carbon compound. It derives from a phosphinic acid.	N/A
71296168	The molecule is a linear amino pentasaccharide comprising lacto-N-neotetraose having an alpha-N-acetylneuraminyl residue attached at the 6-position of the galactosyl residue at the non-reducing end. It is an amino pentasaccharide and a glucosamine oligosaccharide.	N/A
70679167	The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.	N/A
86289647	The molecule is a 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol in which the 1-acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).	N/A
70678583	The molecule is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt(II)-factor IV. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a bacterial metabolite. It is a conjugate base of a cobalt(II)-factor IV.	N/A
11213569	The molecule is a hydrobromide that is obtained by reaction of clobenpropit with two equivalents of hydrogen bromide. An extremely potent histamine H3 antagonist/inverse agonist (pA2 = 9.93). Also displays partial agonist activity at H4 receptors; induces eosinophil shape change with an EC50 of 3 nM. It has a role as a H3-receptor antagonist and a H4-receptor agonist. It contains a clobenpropit(2+).	N/A
70813	The molecule is a thiophene substituted at C-2 by a 2-heptynyl group and at C-4 by a thiazol-2-yl group. It has a role as an anti-ulcer drug and a H2-receptor antagonist. It is a member of thiophenes, a member of thiazoles and an acetylenic compound.	N/A
11322503	The molecule is a benzoate ester obtained by the formal condensation of the carboy group of 2,5-dihydroxybenzoic acid with benzyloxymethanol. It is isolated from the stems of Anogeissus acuminata and exhibits anti-HIV activity by inhibiting HIV-1 reverse transcriptase enzyme. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a benzyl ester, a member of resorcinols and a benzoate ester. It derives from a 2,5-dihydroxybenzoic acid.	N/A
5706736	The molecule is the cationic form of a C7 cyanine dye having 3,3-dimethyl-1-octadecylindoleinine units at each end. It has a role as a fluorochrome. It is a cyanine dye and an indolium ion.	N/A
44593871	The molecule is cytidine in which the 2-keto group on the cytosine ring is substituted by a 4-amidinobutyl group. It has a role as a bacterial metabolite. It is a member of guanidines, a pyrimidine ribonucleoside and a nucleoside analogue. It derives from a cytidine.	N/A
3538644	The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of quinoline-4-carboxylic acid. It is a conjugate base of a quinoline-4-carboxylic acid.	N/A
51399521	The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of N-acetyl-alpha-D-muramic acid. The major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-alpha-D-muramic acid.	N/A
53262364	The molecule is a branched amino hexasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively and the glucosaminyl residue has an alpha-L-fucosyl residue attached at the 3-position. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.	N/A
25320183	The molecule is a 2'-deoxyribonucleoside 5'-triphosphate(4-) arising from deprotonation of the triphosphate OH groups of 2'-deoxyadenosine 5'-triphosphate (dATP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dATP(3-).	N/A
86289266	The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans-2-undecenoyl-CoA; major species at pH 7.3. It is a conjugate base of a trans-2-undecenoyl-CoA.	N/A
68159338	The molecule is a beta-amino acid resulting from the formal N-hydroxylation of the 4-phenylacryl group of 4-(4-hydroxyphenyl)pyruvic acid. It is a monocarboxylic acid, a beta-amino acid and a member of phenols. It derives from a 4-(4-hydroxyphenyl)pyruvic acid. It is a tautomer of a 4-amino-4-hydroxyphenylacrylic acid zwitterion.	N/A
6917852	The molecule is the anhydrous form of the calcium salt of lonazolac. A non-steroidal anti-inflammatory drug, it is used in the treatment of mild to moderate psoriasis, as well as arthritis and other inflammatory conditions. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It contains a lonazolac(1-).	N/A
9860695	The molecule is an organic heterotricyclic compound that is 1H,10H-pyrano[4,3-b]chromene substituted by hydroxy groups at positions 6 and 7, an oxo group at position 10, a propan-2-yl group at position 3 and a carboxy group at position 8. Isolated from Chaetomium funicola, it exhibits inhibitory activity against metallo-beta-lactamases. It has a role as a Chaetomium metabolite and an EC 3.5.2.6 (beta-lactamase) inhibitor. It is an organic heterotricyclic compound, a monocarboxylic acid, a cyclic ketone, a member of catechols and a cyclic ether.	N/A
23670851	The molecule is a Good's buffer substance, pKa = 6.8 at 20 ℃. It is an organic sodium salt and an organosulfonate salt. It contains a 2,2'-piperazine-1,4-diylbisethanesulfonate.	N/A
18608320	The molecule is a linear amino trisaccharide that consists of alpha-D-galactose, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->4) and (1->3). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.	N/A
2832487	The molecule is a member of the class of pyrroles that is 1H-pyrrole-2,5-dione in which the nitrogens are substituted by 4-bromobenzyl groups. It is used in the treatment of hereditary tyrosinemia type 1. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a member of pyrroles, a member of benzamides, a substituted aniline and an organobromine compound.	N/A
139600853	The molecule is a racemate comprising equimolar amounts of (R)- and (S)-donepezil hydrochloride. A centrally acting reversible acetylcholinesterase inhibitor, its main therapeutic use is in the treatment of Alzheimer's disease where it is used to increase cortical acetylcholine. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a nootropic agent and an EC 3.1.1.8 (cholinesterase) inhibitor. It contains a (R)-donepezil hydrochloride and a (S)-donepezil hydrochloride.	N/A
5283118	The molecule is a prostaglandin Falpha that is prostaglandin F1alpha bearing keto substituents at positions 15 and 17. It has a role as a metabolite. It derives from a prostaglandin F1alpha. It is a conjugate acid of a 15-keto-17-oxoprostaglandin F1alpha(1-).	N/A
70698323	The molecule is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp with beta configuration at the anomeric position of the reducing-end GalNAc residue. It has a role as an epitope.	N/A
6466	The molecule is a C19-gibberellin, initially identified in Gibberella fujikuroi. It differs from gibberellin A1 in the absence of OH groups at C-2 and -7 and the presence of a double bond between C-3 and C-3 (gibbane numbering). It has a role as a plant metabolite and a mouse metabolite. It is a lactone, a C19-gibberellin and a gibberellin monocarboxylic acid. It is a conjugate acid of a gibberellin A3(1-).	N/A
82050	The molecule is a metal bromide salt with a Li(+) counterion. It has a role as an antimanic drug. It is an inorganic chloride and a lithium salt.	N/A
25244241	The molecule is lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 7-O-[(2-aminoethyl)phosphoryl]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(5-).	N/A
14274761	The molecule is a lignan that consists of (2S,3R)-2,3-dihydroxypropane substituted by a 4-hydroxy-3-methoxyphenyl group at position 2 and a (1E)-3-hydroxy-4-methoxyphenoxy group at position 4. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a primary alcohol and a member of guaiacols.	N/A
123985	The molecule is a member of the class of oxiranes that is oxiran-2-oic acid which is substituted at position 3 by a 3-(dimethylamino)propyl group and at position 4 by a (2S)-2-[(4-iminobutyl)(hydroxy)acetyl]amino group (the 2S,3R,4S stereoisomer). An inhibitor of cysteine protease, it is used (generally as its hydrochloride salt) for the treatment of cystic fibrosis. It has a role as a cysteine protease inhibitor, an antiviral agent, an antibacterial drug and an EC 3.4.22.56 (leukocyte elastase) inhibitor. It is a member of guanidines, a member of oxiranes, a tertiary amino compound, a monocarboxylic acid and a dicarboxylic acid monoamide. It is a conjugate base of an ergofinel(1+).	N/A
49852400	The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-D-glucopyranuronose residues joined in sequence by (1->6) and (1->3) glycosidic bonds. It is an amino trisaccharide and a carbohydrate acid derivative.	N/A
12310812	The molecule is a (2S)-2-hydroxy monocarboxylic acid that is (R)-lactic acid substituted at position 3 by an indol-3-yl group. It is a (2S)-2-hydroxy monocarboxylic acid and a member of indoles. It derives from a (R)-lactic acid. It is a conjugate acid of an indolmycenate.	N/A
13895495	The molecule is a monoterpenoid that is geranial bearing an oxo substituent at position 8. It is a monoterpenoid, a dialdehyde and a primary alcohol.	N/A
244872	The molecule is an alpha,omega-dicarboxylic acid that is the 1,20-dicarboxy derivative of icosane. It has a role as a mouse metabolite. It is a conjugate acid of a docosanedioic acid anion. It derives from a hydride of an icosane.	N/A
132472315	The molecule is a docosanoid that is (7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 14 and 21 (the 14S,21S-stereoisomer). An intermediate of specialised proresolving mediators. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a secondary allylic alcohol, a docosanoid, a hydroxy polyunsaturated fatty acid and a long-chain fatty acid. It is a conjugate acid of a 14(S),21(S)-dihydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoate.	N/A
168718	The molecule is a hydroxybenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 4-hydroxybenzoic acid. It derives from a benzoyl-CoA and a 4-hydroxybenzoic acid. It is a conjugate acid of a 4-hydroxybenzoyl-CoA(4-).	N/A
7058116	The molecule is an organic anion which is the dianion obtained by the deprotonation of the phenolic hydroxy groups of eosin b diphenol. It is a conjugate base of an eosin b diphenol.	N/A
9546810	The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as (6Z)-octadecenoyl and (13Z)-docosenoyl respectively. It has a role as a metabolite. It derives from a (6Z)-octadecenoic acid and an erucic acid.	N/A
135659033	The molecule is a member of the class of benzylpenicillins that is 6-aminopenicillanic acid in which one of the amino hydrogens is replaced by a (2R)-2-methyl-3-sulfinyl-2-oxopropyl group. It has a role as an antibacterial drug. It is a conjugate acid of a benzylpenicillenate.	N/A
135398595	The molecule is a purine 2'-deoxyribonucleoside 5'-diphosphate having guanine as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-diphosphate, a guanyl deoxyribonucleotide and a deoxyguanosine phosphate. It is a conjugate acid of a dGDP(3-).	N/A
11769495	The molecule is an optically active form of anticapsin having (1S,2R,5S,6R)-configuration. It has a role as a bacterial metabolite, an EC 2.6.1.16 (glutamine--fructose-6-phosphate transaminase (isomerizing)) inhibitor and an antimicrobial agent. It is a tautomer of an anticapsin zwitterion.	N/A
13984470	The molecule is a glycosyloxyflavone that is 5',3'-di-O-methyltricetin (tricin) in which the phenolic hydrogen at position 7 has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite, a radical scavenger and a xenobiotic metabolite. It is a beta-D-glucoside, a dihydroxyflavone, a dimethoxyflavone, a glycosyloxyflavone, a monosaccharide derivative and a polyphenol. It derives from a 5',3'-di-O-methyltricetin.	N/A
90659852	The molecule is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/22:1(13Z)). It has a role as a mouse metabolite. It derives from a (13Z)-docosenoic acid.	N/A
16070023	The molecule is an azetidinecarboxylic acid that is the non-proteinogenic alpha-amino acid residue of the mugineic acid-based phytoalexin zealexin A1. It is an azetidinecarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a mugineic acid.	N/A
146170797	The molecule is a pteridine that is lumazine substituted with a 2-hydroxyethyl group at position 8 and a methyl group at position 6; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine.	N/A
5280372	The molecule is a monosaccharide derivative that consists of trans-ferulyl alcohol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. Isolated from Cinnamomum cassia, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a monosaccharide derivative, a member of phenols, a monomethoxybenzene and a primary alcohol. It derives from a trans-ferulyl alcohol.	N/A
135563708	The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a (2E)-1-hydroxybut-2-en-2-yl group at position 6, a methoxy group at position 4 and a methyl group at position 5. It has been isolated from the solid-fermentation culture of Chaetomium globosum and has been shown to exhibit antibacterial activity. It has a role as an antibacterial agent and a Chaetomium metabolite. It is a member of 2-pyranones and a primary alcohol.	N/A
3034394	The molecule is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an S-hydroxy group at position 13. It has a role as a metabolite. It is a labdane diterpenoid and a tertiary alcohol.	N/A
6992044	The molecule is a monocarboxylic acid anion that is the conjugate base of 3-(methylthio)propionic acid. It has a role as a human metabolite. It derives from a propionate. It is a conjugate base of a 3-(methylthio)propionic acid.	N/A
4079728	The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of lissamine fast yellow. It is a conjugate base of a lissamine fast yellow (acid form).	N/A
71581204	The molecule is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as (5Z,8Z,11Z,14Z)-icosatetraenoyl (arachidonyl). It has a role as a mouse metabolite. It is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol and a phosphatidylinositol(18:0/20:4). It is a conjugate acid of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).	N/A
5283833	The molecule is a bile acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 12 respectively. It has a role as a human blood serum metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid and a C24-steroid. It is a conjugate acid of an ursodeoxycholate.	N/A
92145	The molecule is a steroid ester that is pregn-4-ene-3,20-dione substituted by a methoxy group at position 21. It is a steroid ester, a 20-oxo steroid, a 3-oxo-Delta(4) steroid and an acetate ester. It derives from a progesterone.	N/A
136351794	The molecule is a 6-oxo monocarboxylic acid anion resulting from deprotonation of the carboxy and hydroxy groups of 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid; major species at pH 7.3. It is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid.	N/A
45266553	The molecule is an acyl-CoA(4-) that is the tetraanion of (S)-3-hydroxybutanoyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a (S)-3-hydroxybutanoyl-CoA.	N/A
71296212	The molecule is an indole alkaloid cation that is the conjugate acid of chanoclavine-I, obtained by protonation of the secondary amino group. Major species at pH 7.3 It is a conjugate acid of a chanoclavine-I.	N/A
5460407	The molecule is the L-enantiomer of threonic acid. It has a role as an algal metabolite. It is a threonic acid and a L-alpha-hydroxy monocarboxylic acid. It is a conjugate acid of a L-threonate. It is an enantiomer of a D-threonic acid.	N/A
439268	The molecule is a deoxygalactose that is D-galactopyranose in which the hydroxy group at position 2 has been replaced by a hydrogen. It has a role as a metabolite.	N/A
57339321	The molecule is a steroid acid anion that is the conjugate base of 3-dehydro-4-carboxyzymosterol, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-dehydro-4-carboxyzymosterol.	N/A
91855404	The molecule is a trisaccharide that is beta-D-galactopyranose in which the hydroxy groups at positions 3 and 6 have been converted into the corresponding alpha-L-fucopyranosyl and beta-D-glucopyranosyl derivatives, respectively.	N/A
6993205	The molecule is a organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of thymidine 5'-monophosphate. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a thymidine 5'-monophosphate.	N/A
52951747	The molecule is a homoflavonoid glycoside that is ophioglonol attached to beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. Isolated from the whole plants of Ophioglossum pedunculosum, it exhibits anti-HBV activity. It has a role as an anti-HBV agent and a plant metabolite. It is a beta-D-glucoside, a homoflavonoid glycoside and a hydroxy homoflavonoid. It derives from an ophioglonol.	N/A
9153	The molecule is an ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. It has a role as a carcinogenic agent and a mouse metabolite.	N/A
15842091	The molecule is a monocarboxylic acid that is oxoacetic acid substituted by a (2-ethyl-6-methylphenyl)(methoxymethyl)amino group at position 2. It is an aromatic amide, an ether and a monocarboxylic acid.	N/A
131801254	The molecule is a tetracyclic triterpenoid that is 4,9-cyclo-9,10-secocholesta-5,24-diene substituted by methyl groups at positions 9beta, 10, and 14, and by both a beta-hydroxy group and a beta-acetyl group at position 3. It is a tetracyclic triterpenoid, a steroid acid and an acetate ester.	N/A
262	The molecule is a glycol that is butane carrying two hydroxy substituents at positions 2 and 3. It derives from a hydride of a butane.	N/A
70678695	The molecule is a linear trisaccharide derivative that consists of alpha-L-fucose, 6-sulfated beta-D-galactose and D-glucose units connected in sequence by (1->2) and (1->4) links, respectively. It has a role as an epitope. It is an oligosaccharide sulfate and a trisaccharide derivative.	N/A
71491931	The molecule is a fumarate salt prepared from equimolar amounts of cobimetinib and fumaric acid. An inhibitor of mitogen-activated protein kinase that is used in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antineoplastic agent. It contains a cobimetinib(1+).	N/A
70697724	The molecule is a quassinoid isolated from Simaba guianensis and has been shown to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is a delta-lactone, a cyclic ether, an enoate ester, an organic heteropentacyclic compound, a quassinoid, a triol, an enone and a methyl ester.	N/A
7824	The molecule is a fatty acid methyl ester obtained by the formal condensation of hexanoic acid with methanol. It has a role as a metabolite. It is a fatty acid methyl ester and a hexanoate ester.	N/A
6674	The molecule is a bile acid that is lithocholic acid carrying two additional oxo substituents at positions 7 and 12. It has a role as a bacterial metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid, an oxo-5beta-cholanic acid, a 7-oxo steroid, a 12-oxo steroid and a C24-steroid. It derives from a lithocholic acid. It is a conjugate acid of a 7,12-dioxolithocholate.	N/A
14145	The molecule is a member of the class of sulfonamides that is N,N-dimethylsulfuric diamide in which one of the hydrogens attached to the nitrogen is replaced by a phenyl group while the other is replaced by a 2,2-dichloro-1,3-difluoropropyl group. An antifungal agent, it is used orally (generally as its hydrate) for the treatment of skin and nail infections. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal drug. It is a sulfonamide antibiotic, an organofluorine compound, an organochlorine compound and a member of sulfamides.	N/A
45266517	The molecule is a cephalosporin carboxylic acid anion having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino and 3-thienylacetamido side-groups, formed by proton loss from the carboxy group of cefoxitin. It is a conjugate base of a cefoxitin.	N/A
126456457	The molecule is a steroid glucuronide anion that is the conjugate base of epitestosterone 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of an epitestosterone 17-O-(beta-D-glucuronide).	N/A
65679	The molecule is a 1,3-benzothiazole-2,5-dione in which the 2- and 5-hydrogens are substituted by 4-aminopyridin-2(1H)-yl and methoxy(pyridin-2-yl)carbonyl groups respectively. It has a role as a tyrosine kinase inhibitor. It is a member of 1,3-benzothiazoles, a member of pyridines, an aromatic ester and a monocarboxylic acid amide.	N/A
129626762	The molecule is a phosphatidylcholine 13:0 in which the acyl groups at positions 1 and 2 are specified as heptanoyl. It has a role as a detergent. It derives from a heptanoic acid.	N/A
9966861	The molecule is a HETE having a (15R)-hydroxy group and (5Z)-, (8Z)-, (11Z)- and (13E)-double bonds. It is a conjugate acid of a 15(R)-HETE(1-). It is an enantiomer of a 15(S)-HETE.	N/A
46878496	The molecule is the organophosphate oxoanion of overall charge -3 formed from undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine at pH 7.3. It is a conjugate base of an undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine.	N/A
1796510	The molecule is a piperidinemonocarboxylic acid that is piperidine in which one of the hydrogens at position 3 is substituted by a carboxylic acid group (the R-enantiomer). It is a piperidinemonocarboxylic acid and a beta-amino acid. It is a tautomer of a (R)-nipecotic acid zwitterion.	N/A
15558376	The molecule is a 3beta-hydroxy steroid, a 14beta-hydroxy steroid, a 16beta-hydroxy steroid, a 20-oxo steroid, a 22-oxo steroid, a cardenolide glycoside, a steroid aldehyde and a steroid acid. It derives from a 5beta-cardanolide.	N/A
642376	The molecule is a member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one substituted by an ethylidene group at position 3 and an ethyl group at position 5. It has a role as a metabolite. It derives from a hydride of a 2-benzofuran.	N/A
5312802	The molecule is 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. It is a medium-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from a trans-2-dodecenoic acid.	N/A
572	The molecule is a phosphonic acid having a 2-[(2-hydroxypropan-1-yl)amino]-2-oxoethyl group attached to the phosphorus. It is a phosphonic acid and a secondary alcohol.	N/A
10052850	The molecule is a fatty acid derivative isolated from the fermentation broth of Alcaligenes sp. YL-02632S. It is an antibiotic with antibacterial activity. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is a carbamate ester, a fatty acid derivative, an alpha,beta-unsaturated monocarboxylic acid and a secondary carboxamide. It derives from a tetradecanoic acid and a heptadecanoic acid.	N/A
716315	The molecule is a non-proteinogenic L-alpha-amino acid that is L-phenylalanine in which the meta-hydrogen of the phenyl group has been replaced by a fluoro group. It is an organofluorine compound and a non-proteinogenic L-alpha-amino acid. It derives from a L-phenylalanine.	N/A
50986247	The molecule is a polyprenylhydroquinone in which the polyprenyl substituent is nonaprenyl at C-2; a methoxy group is also present at C-6. It is a polyprenylhydroquinone and a member of hydroquinones.	N/A
12407	The molecule is a straight-chain alkane comprising of 26 carbon atoms. It has a role as a plant metabolite and a volatile oil component.	N/A
5312827	The molecule is an (omega-1)-hydroxy fatty acid that is caprylic acid in which the 8-pro-R hydrogen is replaced by a hydroxy group. It is a medium-chain fatty acid and an (omega-1)-hydroxy fatty acid. It derives from an octanoic acid.	N/A
6161490	The molecule is an icosenoic acid having a trans- double bond at position 13. It has a role as a mouse metabolite, a rat metabolite and a plant metabolite.	N/A
9576089	The molecule is an L-alpha-amino acid that is L-alline in which the pro-S hydrogen of the thiol group is replaced by a sulfino group. It is a L-cysteine derivative, a L-alpha-amino acid, a sulfoxide and an olefinic compound. It derives from an alline. It is a tautomer of an alliin zwitterion.	N/A
25243884	The molecule is a flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of daidzein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antineoplastic agent, a phytoestrogen, a plant metabolite and an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It is a conjugate base of a daidzein.	N/A
91828241	The molecule is an amino oligosaccharide that is a tridecasaccharide derivative in which two tetrasaccharide branches, each formed from alpha-L-fucosyl-(1->2)-[beta-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.	N/A
5460862	The molecule is an alpha-amino-acid cation that is the conjugate acid of glutamine, arising from protonation of the amino group. It is a conjugate acid of a glutamine.	N/A
66643700	The molecule is an L-tyrosine derivative that is L-tyrosine in which one of the hydrogens of the amino group has been replaced by a sulfo group. It is an organic sulfamate, a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-tyrosine sulfate(1-).	N/A
192372	The molecule is a diterpenoid that is 1,2,3,4,4a,5,6,8a-octahydronaphthalene substituted by a methoxy group at position 6, methyl groups at positions 1, 1, 4a and 8, an isopropyl group at position 5 and a carboxy group at position 2. It is a diterpenoid, a carbotricyclic compound, a monocarboxylic acid and an aromatic ether.	N/A
227	The molecule is an aminobenzoic acid in which the amino group is ortho- to the carboxylic acid group. It has a role as a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an anthranilate.	N/A
6857436	The molecule is a member of the class of chromanes that is 3,4-dihydro-2H-chromene substituted by a hydroxy group at position 6, a methyl group at position 3 and a geranyl group at position 2 respectively. It has been isolated from the leaves of Mallotus apelta. It has a role as a metabolite and a plant metabolite. It is a member of chromanes, a member of phenols and a secondary allylic alcohol.	N/A
10747577	The molecule is a myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 1, 2, 4, 5 and 6 as well as a diphospho group at position 3. It is a myo-inositol pentakisphosphate and a diphosphoinositol polyphosphate. It derives from a myo-inositol. It is a conjugate acid of a 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate(11-).	N/A
6119	The molecule is a branched-chain amino acid that consists of isobutyric acid bearing an amino substituent at position 2. It has a role as a human metabolite and a Daphnia magna metabolite. It is a branched-chain amino acid and an alpha-amino acid. It derives from an isobutyric acid. It is a conjugate acid of a valinate.	N/A
176947	The molecule is a monocarboxylic acid consisting of malonic acid having a 3,4-dichlorophenyl group attached to one of the methylene hydrogens. It derives from a malonic acid. It is a conjugate acid of a N-(3,4-dichlorophenyl)malonamate.	N/A
13918522	The molecule is a pentacyclic triterpenoid with formula C30H50O2, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a secondary alcohol and a diol. It derives from a hydride of an oleanane.	N/A
11029802	The molecule is an L-alanine derivative that is L-alanine in which one of the methyl hydrogens is substituted by a methyl group. It is a L-alanine derivative and a non-proteinogenic L-alpha-amino acid. It is an enantiomer of a D-methylalanine.	N/A
4149208	The molecule is a straight-chain saturated fatty acid anion that is the conjugate base of lauric acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite and a plant metabolite. It is a straight-chain saturated fatty acid anion, a medium-chain fatty acid anion and a fatty acid anion 12:0. It is a conjugate base of a dodecanoic acid.	N/A
6436604	The molecule is a hydrochloride obtained by combining equimolar amounts of (R)-uniconazole and hydrochloric acid. It is an enantiomer of a (S)-uniconazole hydrochloride.	N/A
121232639	The molecule is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid.	N/A
161359	The molecule is a tryptamine alkaloid that is N-methyltryptamine carrying an additional phosphoryloxy substituent at position 4. The major hallucinogenic alkaloid isolated from Psilocybe mushrooms (also known as Teonanacatl or "magic mushrooms"). It has a role as a hallucinogen, a fungal metabolite, a prodrug and a serotonergic agonist. It is a tryptamine alkaloid, a member of tryptamines and an organic phosphate. It derives from a psilocin. It is a conjugate acid of a baeocystin(1-).	N/A
51351663	The molecule is a butan-4-olide having a 2-(p-tolylsulfonyloxy)ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a tosylate ester.	N/A
25034673	The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 8 and a methyl group at position 2. It has a role as a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.	N/A
121232669	The molecule is an N-acylglycinate resulting from the deprotonation of the carboxy group of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycine. The major species at pH 7.3. It is a conjugate base of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycine.	N/A
5280551	The molecule is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by an additional hydroxy group at position 2' and a methoxy group at position 4'. It has a role as an antibacterial agent and a metabolite. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It derives from an isoflavone. It is a conjugate acid of a calycosin(1-).	N/A
122164823	The molecule is a galactosylglycerol derivative that is 2-hexadecoxy-alpha-D-galactofuranose in which the hydroxy group at position 3 has been converted into the corresponding 3-O-sulfo-beta-D-galactopyranoside. It is a galactosylglycerol derivative and an oligosaccharide sulfate.	N/A
45480569	The molecule is a branched amino tetrasaccharide consisting of N-acetyl-beta-D-glucosamine at the reducing end having an alpha-L-fucosyl residue attached at the 3-position and an alpha-L-fucosyl-(1->2)-beta-D-galactosyl moiety attached at the 4-position. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.	N/A
5281758	The molecule is a phenylpropanoid that is an isomer of eugenol in which the allyl substituent is replaced by a prop-1-enyl group. It has a role as an allergen and a sensitiser. It derives from a guaiacol.	N/A
25246220	The molecule is dianion of UDP-beta-L-arabinopyranose arising from deprotonation of both free diphosphate OH groups. It is a conjugate base of an UDP-beta-L-arabinopyranose.	N/A
9547521	The molecule is a hydroxycalciol, a member of D3 vitamins and a secondary alpha-hydroxy ketone. It has a role as a bone density conservation agent and a human metabolite. It derives from a calciol.	N/A
9931715	The molecule is a butan-4-olide that is (-)-bursehernin bearing an additional hydroxy substituent at position 7 (adjacent to the three methoxy groups). It has a role as a plant metabolite. It is a member of benzodioxoles, a butan-4-olide, a lignan, a dimethoxybenzene and a secondary alcohol. It derives from a (-)-bursehernin.	N/A
44256593	The molecule is an O-acyl-L-carnitine in which the acyl group specified is hexadecanedioyl. It has a role as a metabolite. It derives from a hexadecanedioic acid. It is a conjugate acid of an O-hexadecanedioyl-L-carnitine(1-).	N/A
138756230	The molecule is a branched dodecasaccharide derivative consisting of a linear pentasaccharide unit of D-mannose residues linked sequentially alpha(1->2), alpha(1->2), alpha(1->3), alpha(1->6) and alpha(1->6), to the mannosyl residue at the reducing end is also linked alpha(1->6) a linear pentasaccharide unit consisting of D-mannose, D-mannose, D-glucose, alpha-D-glucose and alpha-D-mannose residues linked sequentially alpha(1->2), alpha(1->2), alpha(1->3), alpha(1->4) and alpha(1->5), the entire unit being linked alpha(1->2) to the mannosyl residue proximal to the reducing-end glucose residue. It is a branched dodecasaccharide derivative, a triazide and a mannooligosaccharide derivative.	N/A
132274128	The molecule is a branched amino oligosaccharide (an undecasaccharide derivative) comprising a sequence of alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose and beta-D-mannose residues linked (1->4), (1->4), (1->2), (1->6) and (1->4), to the beta-D-mannose residue of which is (1->3)-linked an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide branch. It is an amino oligosaccharide and a glucosamine oligosaccharide.	N/A
4075158	The molecule is a long-chain fatty acid anion that is the conjugate base of tetradecanoic acid (myristic acid), formed by deprotonation of the carboxy group. It has a role as a human metabolite. It is a long-chain fatty acid anion, a fatty acid anion 14:0 and a 2-saturated fatty acid anion. It is a conjugate base of a tetradecanoic acid.	N/A
309	The molecule is a tricarboxylic acid that is butane-1,2,3-tricarboxylic acid bearing a 4-carboxy substituent. It is a conjugate acid of an aconitate(3-).	N/A
17592	The molecule is a carbamate ester that is phenyl methylcarbamate which is substituted by methyl groups at positions 2, 3, and 5, respectively. A methylcarbanilate insecticide, it is no longer approved for use within the European Union. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a methylcarbanilic acid.	N/A
25171912	The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with octanoic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.	N/A
91858192	The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-beta-D-Galp.	N/A
900	The molecule is a nucleotide sugar having N-acetyl-D-hexosamine as the sugar component attached to the diphosphate group. It is a conjugate acid of a N-acetyl-D-hexosamine 1-phosphate(2-).	N/A
50897	The molecule is a butyl ester resulting from the formal condensation of the carboxy group of 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid with butan-1-ol. It is an aromatic ether, an organofluorine compound, a member of pyridines and a butyl ester. It derives from a 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid.	N/A
5283662	The molecule is a 3beta-sterol having double bonds in the 5- and 7-positions and a methylene group at position 24. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a 3beta-sterol and a Delta(5),Delta(7)-sterol. It derives from a 5alpha-ergostane.	N/A
5375048	The molecule is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the olefinic hydrogens at position 3 has been replaced by an indol-3-yl group. It is an alpha,beta-unsaturated monocarboxylic acid and a member of indoles. It derives from an acrylic acid. It is a conjugate acid of a (Z)-3-(indol-3-yl)acrylate.	N/A
439436	The molecule is a member of the class of phosphoethanolamines that is ethanolamine having N-methyl and O-phospho substituents. It has a role as a mouse metabolite. It is a phosphoethanolamine and a secondary amino compound. It is a conjugate acid of a N-methyl-O-phosphonatoethanolamine(1-).	N/A
5282409	The molecule is the maleic acid salt of diphenylpyraline. A histamine antagonist, it is used for the symptomatic relief of hay fever, as well as mild cases of Parkinson's disease. It has a role as a H1-receptor antagonist, a muscarinic antagonist, an antiparkinson drug and an anti-allergic agent. It contains a diphenylpyraline.	N/A
11757884	The molecule is a steroid glucosiduronic acid that is calcitriol in which the hydroxy hydrogen at position 25 has been replaced by a beta-D-glucuronyl residue. It has a role as a human xenobiotic metabolite. It is a steroid glucosiduronic acid, a member of D3 vitamins and a beta-D-glucosiduronic acid. It derives from a calcitriol. It is a conjugate acid of a calcidiol 25-O-(beta-D-glucuronate).	N/A
92827	The molecule is a 16alpha-hydroxy steroid, a 17alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 20-oxo steroid. It derives from a pregn-4-ene-3,20-dione.	N/A
86289836	The molecule is an (omega-1)-hydroxy fatty acid that is (15R)-15-hydroxyhexadecanoic acid ((15R)-15-hydroxypalmitic acid) in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (15R)-15-hydroxyhexadecanoic acid.	N/A
16115401	The molecule is an eighteen-membered homodetic cyclic peptide which is isolated from Oscillatoria sp. and exhibits antimalarial activity against the W2 chloroquine-resistant strain of the malarial parasite, Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is a homodetic cyclic peptide, a macrocycle, a member of 1,3-oxazoles and a member of 1,3-thiazoles.	N/A
25244784	The molecule is an icosanoid anion that is the conjugate base of (6E,8E,10Z,14Z,17Z)-icosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a (6E,8E,10Z,14Z,17Z)-icosapentaenoic acid.	N/A
10473054	The molecule is a carbopolycyclic compound that is 3,4-dihydrotetraphene-1,7,12(2H)-trione substituted by a hydroxy group at position 6, a methoxy group at position 8 and an ethyl group at position 3 (the S stereoisomer). It is isolated from the culture broth of Nocardia brasiliensis and exhibits antibacterial activity against Gram-positive bacteria. It also exhibits cytotoxicity against human colon carcinoma cells (HCT-116). It has a role as a metabolite, an antibacterial agent, an antimicrobial agent and an antineoplastic agent. It is a polyphenol, a member of phenols, a carbopolycyclic compound, an aromatic ether and a member of p-quinones.	N/A
11339376	The molecule is a hydroxypolyether that is nonaethylene glycol in which one of the terminal hydroxy functions is substituted by a methoxy group. It has a role as a nonionic surfactant, a hepatotoxic agent and a sclerotherapy agent. It derives from a nonaethylene glycol.	N/A
148386	The molecule is a phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 6-hydroxyheptanoic acid. It is a dicarboxylic acid and a phthalic acid monoester.	N/A
50906608	The molecule is an amino sugar that is 2-O-demethyl-beta-anthrose in which the hydroxy group at position 3 has been converted to the corresponding N-[(2R)-2-hydroxy-2-methylpropanoyl]amino derivative. It is a bacterial metabolite isolated from Streptomyces violaceusniger, S. malaysiensis and Leptographium lundbergii. It has a role as a bacterial metabolite and an antineoplastic agent. It is an amino sugar, a cyclic hemiketal and a secondary alcohol. It derives from a beta-anthrose.	N/A
3246853	The molecule is a member of the class of prostaglandins Falpha that is 15-oxoprostaglandin 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. It has a role as a metabolite. It is a prostaglandins Falpha, an oxo dicarboxylic acid and a ketone. It derives from a 15-oxoprostaglandin F2alpha.	N/A
71464674	The molecule is a tetrapeptide composed of L-aspartic acid and three L-valine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid and a L-valine.	N/A
56601862	The molecule is a triterpenoid saponin that is (3beta,16alpha)-13,28-epoxyoleanane-3,16-dione attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the aerial parts of Lysimachia clethroides, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic terpene ketone, a hexacyclic triterpenoid, a tetrasaccharide derivative, a triterpenoid saponin, an aldehyde and a secondary alcohol.	N/A
91666374	The molecule is a CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It has a role as a human metabolite. It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate acid of a CDP-1-stearoyl-2-arachidonoyl-sn-glycerol(2-).	N/A
25217850	The molecule is a tripeptide composed of L-aspartic acid, L-glutamine and L-arginine units joined in sequence by peptide linkages. It derives from a L-aspartic acid, a L-glutamine and a L-arginine.	N/A
11236201	The molecule is a member of the class of benzophenones that is 3-benzoyl-1-phenyl-1,3-dihydro-2-benzopyran-5-one in which the phenyl ring is substituted at positions 2 and 4 by chlorine and methylsulfonyl groups, respectively. It is a member of benzophenones, a sulfone, a member of monochlorobenzenes and a carbobicyclic compound.	N/A
46907870	The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and azelaoyl groups at positions 1 and 2 respectively. It is a conjugate acid of a 1-palmitoyl-2-azelaoyl-sn-glycero-3-phosphocholine(1-).	N/A
10241	The molecule is the parent structure of the class of 2-naphthones, being an ortho-fused naphthalene carrying an oxo group at position 2. It has a role as a bacterial xenobiotic metabolite and a plant metabolite.	N/A
53262299	The molecule is a nucleotide-sugar oxoanion that is the conjugate base of UDP-2-acetamido-2-deoxy-alpha-D-glucuronic acid, arising from deprotonation of carboxylic acid and phosphate functions as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-2-deoxy-alpha-D-glucuronic acid.	N/A
442431	The molecule is a glycosyloxyflavanone that is (S)-naringenin substituted by a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue at position 7 via a glycosidic linkage. It has been isolated from the fruits of Poncirus trifoliata and exhibits inhibitory activity against the endogenous aldose reductase enzyme. It has a role as a metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a rutinoside, a disaccharide derivative, a dihydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.	N/A
5364778	The molecule is a fatty acid ethyl ester obtained by the formal condensation of 3-nonenoic acid with ethanol. It has a role as a metabolite.	N/A
70679223	The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 28 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.	N/A
102571772	The molecule is a docosanoid anion that is the conjugate base of 17(R)-HEPE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has a role as an algal metabolite, a human xenobiotic metabolite and a mouse metabolite. It is a docosanoid anion, a hydroxy fatty acid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a 17(R)-HEPE.	N/A
19099096	The molecule is a wax ester obtained by the formal condensation of palmityl alcohol with margaric acid. It is a wax ester and a heptadecanoate ester. It derives from a hexadecan-1-ol.	N/A
441490	The molecule is a methyl ketone that is nonacosane substituted by an oxo group at position 10. It has a role as a plant metabolite. It derives from a hydride of a nonacosane.	N/A
10507084	The molecule is a glycosylglucose derivative that is beta-D-glucopyranose 6-sulfate in which the hydroxy group at position 4 has been converted into the corresponding 6-O-methyl-2-O-sulfo-beta-D-glucopyranoside. It is an oligosaccharide sulfate, a glycosylglucose derivative and a methyl glycoside. It is a conjugate acid of an alpha-D-Glcp6S-(1->4)-beta-D-Glcp6SOMe(2-).	N/A
70788977	The molecule is alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-D-GlcpNAc(6-Sulfate) in which the anomeric configuration at the reducing-end N-acetyl-D-glucosamine residue is beta. It has a role as an epitope.	N/A
14647435	The molecule is a branched amino pentasaccharide consisting of a linear sequence of two alpha-sialyl residues, a beta-D-galactosyl residue and an N-acetyl-D-glucosamine residue linked respectively (2->8), (2->8) and (1->4), to the galactosyl residue of which is also linked (1->4) an N-acetyl-D-glucosaminyl residue. It is the carbohydrate portion of ganglioside GM2. It has a role as an epitope. It is an amino pentasaccharide and an amino oligosaccharide.	N/A
24889972	The molecule is a tripeptide composed of L-lysine, L-aspartic acid and L-tyrosine joined in sequence by peptide linkages. It derives from a L-lysine, a L-aspartic acid and a L-tyrosine.	N/A
25058784	The molecule is a chondramide that is chondramide A in which the pro-S hydrogen at position 2 of the beta-tyrosine residue is replaced by a methyl group. It is produced by strains of the myxobacterium, Chondromyces crocatus. It has a role as a bacterial metabolite and an antineoplastic agent. It is a chondramide, a member of indoles and a member of phenols. It derives from a chondramide A.	N/A
5460350	The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of (3,4-dihydroxyphenyl)acetic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a (3,4-dihydroxyphenyl)acetic acid.	N/A
441257	The molecule is an isoquinoline alkaloid consisting of beta-D-glucose having a (2R,3S,4S)-3-ethenyl-4-{[(1R)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolinium-1-yl]methyl}-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl group attached at the anomeric centre. It is an isoquinoline alkaloid, a beta-D-glucoside and a methyl ester. It is a conjugate base of a deacetylisoipecoside(1+).	N/A
72193705	The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA.	N/A
25201364	The molecule is conjugate base of kaempferol 3-O-beta-D-galactoside arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a kaempferol 3-O-beta-D-galactoside.	N/A
4478249	The molecule is a member of the class of MESs that is 2-(N-morpholiniumyl)ethanesulfonate in which the morpholine ring is substituted at position 2 by a 2-methyl-1,3-dioxolan-4-yl group. A good buffer substance, pKa = 6.15 at 20 ℃. It is a MES and an organoammonium salt. It is a conjugate acid of a 2-(N-morpholino)ethanesulfonate. It is a tautomer of a 2-(N-morpholino)ethanesulfonic acid.	N/A
439357	The molecule is a D-galactopyranose having alpha-configuration at its anomeric centre. It has a role as an epitope and a mouse metabolite. It is an enantiomer of an alpha-L-galactose.	N/A
3083016	The molecule is an oligopeptide comprising of nine amino acids with sequence L-Ile-L-Ala-L-Arg-L-Arg-L-His-L-Pro-L-Tyr-L-Phe. It was originally isolated from pepsin-treated human plasma and shares some sequence homology with the C-terminal end of neurotensin. It is a potent histamine releaser and may serve as an inflammatory mediator. It has a role as a human metabolite and a histamine releasing agent. It is a conjugate base of a kinetensin(2+).	N/A
439460	The molecule is a cationic L-lysine derivative obtained by N(6)-acetylation of 3-hydroxy-L-lysine It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine zwitterion.	N/A
91859299	The molecule is a glycosylglucose consisting of an alpha-L-fucopyranose residue and an alpha-D-glucopyranose residue joined in sequence by a (1->4) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-glucose.	N/A
65728	The molecule is a cholestanoid that is 5alpha-cholest-8-ene substituted by a beta-hydroxy group at position 3. It is a 3beta-sterol and a cholestanoid. It derives from a hydride of a 5alpha-cholestane.	N/A
447715	The molecule is a tetracyclic triterpenoid that is 3beta,16alpha-dihydroxyhydrastisodien-25-oic acid substituted by an alpha-hydroxy group at position 11. It is isolated from the leaves and roots of Hydrastis canadensis and exhibits cytotoxicity against human malignant tumor cells. It has a role as a metabolite and an antineoplastic agent. It is a tetracyclic triterpenoid, a hydroxy monocarboxylic acid, a secondary alcohol and a tertiary alcohol.	N/A
656671	The molecule is an inorganic sodium salt that is the disodium salt of dithionous acid. It has a role as a reducing agent and a bleaching agent. It contains a dithionate(2-).	N/A
4711697	The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-(4-chlorophenyl)-1-methoxy-1H-indol-4-yl group. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a drug allergen. It is a member of indoles, an aromatic ether, a monocarboxylic acid and a member of monochlorobenzenes. It derives from an acetic acid. It is a conjugate acid of an indometacin(1-).	N/A
52921608	The molecule is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucoypranose and beta-D-galactopyranose residues joined in sequence by (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from a N-acetyl-beta-D-glucosamine and a beta-D-Galp-(1->4)-beta-D-GlcpNAc.	N/A
71464583	The molecule is a quinone that is 1,4-benzoquinone in which two hydrogen atoms are substituted by 4-amino-4-oxobutyl groups at positions 2 and 5 (the 2S,5S-diastereomer). It has a role as an Escherichia coli metabolite. It is a quinone, an amino dicarboxylic acid and a non-proteinogenic L-alpha-amino acid. It derives from a 1,4-benzoquinone. It is a conjugate acid of a 2,5-diamino-6-(4-amino-4-oxobutyl)-1,4-benzoquinone(2-).	N/A
5280533	The molecule is a dicarboxylic acid that is maleic acid in which each of the hydrogens that is attached to a carbon atom is substituted by an isopropyl group. It derives from a maleic acid. It is a conjugate acid of a 2-isopropylmaleate(2-).	N/A
53714398	The molecule is an L-seryl ester obtained by formal condensation of the alpha-carboxy group of L-serine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-seryl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.	N/A
8328	The molecule is a dihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 8. It has a role as an apoptosis inducer and a plant metabolite.	N/A
7913	The molecule is a member of the class of ureas that is urea in which a hydrogen attached to one of the amino groups has been replaced by a carbamoyl group.	N/A
69435	The molecule is an optically active form of threonine having D-configuration. It has a role as a Saccharomyces cerevisiae metabolite. It is a threonine and a D-alpha-amino acid. It is a conjugate base of a D-threoninium. It is a conjugate acid of a D-threoninate. It is an enantiomer of a L-threonine. It is a tautomer of a D-threonine zwitterion.	N/A
11966252	The molecule is an oxo dicarboxylic acid that is 4-oxohex-2-enedioic acid substituted at positions 2 and 5 by chloro groups. It is an organochlorine compound and an oxo dicarboxylic acid. It is a conjugate acid of a 2,5-dichloro-4-oxohex-2-enedioate.	N/A
154234	The molecule is a member of the class of guanidines obtained by formal condensation of one of the carboxy groups of N-acetyl-[(2S,3S,4R,5R)-3-hydroxy-5-{[(2-butylamino)]methyl}-2-(hydroxymethyl)cyclohexanec-1-yl]acetic acid with the exocyclic amino group of arginine. Used (in the form of its trihydrate) for the treatment of acute uncomplicated influenza in patients 18 years and older who have been symptomatic for no more than two days. It has a role as an antiviral drug and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of guanidines, a member of cyclohexanecs, an alicyclic ketone, a secondary alcohol, a monocarboxylic acid and a secondary amino compound.	N/A
85782	The molecule is a 2-hydroxy carboxylic acid that is mandelic acid bearing hydroxy substituents at positions 3 and 4. It has a role as a metabolite. It is a 2-hydroxy carboxylic acid and a member of catechols. It derives from a mandelic acid. It is a conjugate acid of a 3,4-dihydroxymandelate.	N/A
44567151	The molecule is a tetracyclic triterpenoid that is chrysene which has been fully hydrogenated except for a double bond between the 12 and 12a positions and which is substituted by methyl groups at positions 1, 1, 4b, 6a, 8 and 10a positions, and by hydroxy groups at positions 2 and 10b positions, (the 2S,4aS,4bR,6aS,8R,10aR,10bS-diastereoisomer). It has been isolated from the root bark of the Panamanian tree Maytenus blepharodes. It has a role as a metabolite. It is a tetracyclic triterpenoid, a secondary alcohol and a diol.	N/A
2126	The molecule is a dicarboxylic acid monoamide resulting from the condensation of one of the carboxy groups of terephthalic acid with the amino group of 5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-amine. It has a role as an antineoplastic agent and a retinoic acid receptor alpha/beta agonist. It is a member of tetralins, a retinoid and a dicarboxylic acid monoamide. It derives from a 4-amino-2-naphthoic acid and a terephthalic acid.	N/A
3330960	The molecule is an organophosphate oxoanion that is the conjugate base of choline phosphate, obtained by deprotonation of the phosphate OH groups and protonation of the tertiary amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a choline phosphate.	N/A
53952360	The molecule is a sulfone that is benzenesulfonate substituted by a 4-hydroxyphenyl group at position 1 and a 4-(4-hydroxyphenyl)butyl group at the sulfur atom. It is isolated from the mycelia cake of the fungus Gastrodia elata and exhibits inhibitory activity against COX-1 and COX-2. It has a role as a metabolite, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is a sulfone, a polyphenol and an aromatic ether.	N/A
21117695	The molecule is the conjugate base of cortisol 21-sulfate arising from deprotonation of the sulfate OH group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a cortisol 21-sulfate.	N/A
52923465	The molecule is a phosphatidylcholine 42:0 in which the acyl groups specified at positions 1 and 2 are docosanoyl and eicosanoyl respectively. It derives from a docosanoic acid and an icosanoic acid.	N/A
164950	The molecule is a member of the class of furoquinolines that is 1,4-dihydrofuro[2,3-b]quinoline carrying methoxy and hydroxy substituents at positions 4 and 8 respectively. It has a role as an antimalarial, an anti-inflammatory agent, an antineoplastic agent, an antimicrobial agent, a plant metabolite, an EC 1.4.3.4 (monoamine oxidase) inhibitor and an antilipemic drug. It is a furoquinoline, an aromatic ether and a member of phenols.	N/A
10312147	The molecule is an anthocyanin cation consisting of cyanidin having a 6-O-beta-D-xylosyl-beta-D-galactosyl residue attached at the 3-position. It is an anthocyanin cation and a disaccharide derivative. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-(6-O-xylosyl-2-O-galactoside) betaine.	N/A
8189	The molecule is a hydroxypolyether that is the monomethyl ether derivative of tetraethylene glycol. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a tetraethylene glycol.	N/A
5283265	The molecule is a long-chain primary fatty alcohol that is pentadecan-1-ol substituted a methyl group at position 14. It derives from a hydride of a pentadecane.	N/A
71464690	The molecule is a tripeptide composed of L-alanine, L-cysteine, and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-cysteine and a glycine.	N/A
70678600	The molecule is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 sphinganine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-26:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-26:0)(2-).	N/A
443879	The molecule is a tertiary amino compound that is 3-methylphenol in which the phenolic hydrogen is replaced by a 2-[(2R)-3,3-dimethyl-1-(2-methylphenyl)propyl]amino group. Used (as its hydrochloride salt) for treatment of hereditary necrotic necrosis and muscle electrical conduction disorders. It has a role as a muscarinic antagonist. It is a member of phenols, a tertiary amino compound and a substituted aniline. It is a conjugate base of a deptropamine hydrochloride.	N/A
86583455	The molecule is a hydroxy fatty acid that is (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid substituted at position 2 by a hydroxy group. It is a hydroxy fatty acid and a polyunsaturated fatty acid. It derives from a (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid. It is a conjugate acid of a (14Z,17Z,20Z,23Z,26Z)-2-hydroxydotriacontapentaenoate.	N/A
24414	The molecule is a metal sulfate compound having barium as the metal ion. It has a role as a potassium channel blocker. It is a metal sulfate and a barium salt. It contains a barium ion.	N/A
5281875	The molecule is a member of the class of imidazolines that is 2,2-dimethyl-1,3-dihydroimidazol-5-amine in which the amino hydrogen is replaced by a [(2E,4E)-3,3'-bis(trifluoromethyl)biphenyl]-1,4-diyl group. It is an inhibitor of platelet-activating factor (PAF)-induced lipid peroxidation and inhibits the formation of thromboxane A2-induced glutathione oxidation. It also inhibits the conversion of triterpenoid precursors to 20-hydroxy-19-norprostaglandin F2alpha. It has a role as a lipoxygenase inhibitor, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and an EC 4.2.1.1 (myosin-I kinase) inhibitor. It is a member of imidazolines, a member	N/A
25203408	The molecule is an alpha-amino-acid anion that is the conjugate base of S-sulfo-L-cysteine, arising from deprotonation of the sulfo and carboxy groups and protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a S-sulfo-L-cysteine.	N/A
5280453	The molecule is a hydroxycalciol that is calciol in which the hydrogens at positions 25 and 26 are replaced by hydroxy groups. A prehormone resulting from the oxidation of calciol in the liver, it is further hydroxylated in the kidney to give calcitriol, the active form of vitamin D3. It has a role as a bone density conservation agent, a nutraceutical, a vitamin, a metabolite, a human metabolite and a mouse metabolite. It is a hydroxycalciol, a member of D3 vitamins and a triol.	N/A
6436246	The molecule is an enoate ester obtained by formal condensation of the carboxy group of angelic acid with the tertiary hydroxy group of (2S)-1-(4-hydroxy-3-methyl-2-oxo-2,3-dihydro-1H-benzofuran-5-yl)isobutanol. It has a role as a plant metabolite, a vasodilator agent, an anti-allergic agent and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzofurans, a butenolide, an enoate ester and a secondary alcohol. It derives from an angelic acid.	N/A
121935	The molecule is a 3beta-sterol that is cholesterol substituted by a hydroxy group at position 24S. It has a role as a human metabolite. It is a 3beta-sterol, a 24-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.	N/A
5460809	The molecule is a tyrosine that has D-configuration. It has a role as an Escherichia coli metabolite. It is a tyrosine and a D-alpha-amino acid. It is a conjugate base of a D-tyrosinium. It is a conjugate acid of a D-tyrosinate(1-). It is an enantiomer of a L-tyrosine. It is a tautomer of a D-tyrosine zwitterion.	N/A
70678694	The molecule is a mannosylinositol phosphorylceramide(1-) having a hexacosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of a Man-1-2-Ins-1-P-Cer(d20:0/26:0).	N/A
71581184	The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 18 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.	N/A
25135703	The molecule is a member of the class of hydroxyisoflavans that is the 3alpha-stereoisomer of nigrasin A. It is isolated from Glycyrrhiza uralensis and exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite. It is a member of hydroxyisoflavans, a methyl ketone and a tetrahydroxyisoflavan.	N/A
131801208	The molecule is a disaccharide derivative consisting of an alpha-L-rhamnosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-L-rhamnosyl residue. It is a disaccharide derivative and a glycoside.	N/A
10461	The molecule is an organic sulfide that is propane-1,3-dithiol in which one of the hydrogens of each thiol group is replaced by a chlorine. It is a blanched white crystalline solid with a characterstic odour of chlorine, and is used as a disinfectant and sanitiser. It has a role as an antiseptic drug, a disinfectant, a carcinogenic agent, a hepatotoxic agent and a sensitiser. It is an organic sulfide, an organochlorine compound and a member of monochlorobenzenes.	N/A
5460232	The molecule is a gamma-amino acid anion that is the conjugate base of gamma-aminobutyric acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite. It is a conjugate base of a gamma-aminobutyric acid.	N/A
11067734	The molecule is a hapalindole that is hapalindole H in which the octahydronaphthalene ring junction carbons both have chlorine atoms instead of hydrogen atoms. It is an isocyanide, an organic heterotetracyclic compound, a hapalindole and an organochlorine compound.	N/A
637039	The molecule is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which one of the terminal methyl groups has been replaced by a carboxy group. It has a role as a bacterial metabolite. It is an apo carotenoid triterpenoid, an alpha,beta-unsaturated monocarboxylic acid and an olefinic compound. It derives from a hydride of a 4,4'-diapolycopene.	N/A
10058450	The molecule is the pyranose form of D-fucopyranose. It has a role as an allergen. It is an enantiomer of a L-fucopyranose.	N/A
71296192	The molecule is an amino tetrasaccharide consisting of N-acetyl-alpha-neuraminyl, N-acetyl-beta-D-glucosaminyl, N-acetyl-alpha-D-galactosaminyl and N-acetyl-beta-D-glucosamine residues linked sequentially (2->6), (1->4) and (1->3). It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.	N/A
91666370	The molecule is an N-acyllysophosphatidylethanolamine in which both the N-acyl and phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a N,1-dipalmitoyl-sn-glycero-3-phosphoethanolamine(1-).	N/A
9555	The molecule is a fluoroalkanoic acid that is nonanoic acid in which all of the hydrogens in the alkyl chain are replaced by fluorines. It has a role as a persistent organic pollutant, a xenobiotic and a surfactant. It derives from a nonanoic acid.	N/A
138756162	The molecule is an (omega-1)-hydroxy fatty acid anion that is the conjugate base of (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an (omega-1)-hydroxy fatty acid anion, a long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoic acid.	N/A
5460814	The molecule is an optically active form of tyrosinate(1-) having D-configuration. It is a conjugate base of a D-tyrosine. It is an enantiomer of a L-tyrosinate(1-).	N/A
92475873	The molecule is an enamide obtained by formal condensation of the carboxy group of trans-cinnamic acid with the secondary amino group of (2S,5R)-1,2,5-trimethylpiperazine. It has a role as an Aspergillus metabolite. It is a N-alkylpiperazine, a N-acylpiperazine, an alkaloid, an enamide and a tertiary carboxamide. It derives from a trans-cinnamic acid.	N/A
90659825	The molecule is a beta-D-galactosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.	N/A
3611	The molecule is a monohydroxy-1-benzopyran carrying methyl, hydroxy and oxo substituents at positions 3, 4 and 6 respectively. It is a member of 1-benzopyranones, a monohydroxy-1-benzopyran and a cyclic ketone.	N/A
52921886	The molecule is a C20 hydroxy fatty acid obtained by formal hydrogenation across the 15-16-double bond of lipoxin A4. It has a role as a human metabolite. It is a long-chain fatty acid, an icosanoid, a polyunsaturated fatty acid, an oxo fatty acid, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 15-oxolipoxin A4(1-).	N/A
57379345	The molecule is a member of the class of aminopyrimidines that is 2,6-diamino-5-chloropyrimidine in which the amino groups at positions 2 and 6 are respectively carrying 2-[(1-methyl-4-(propan-2-yl)phenyl]amino}methyl and 2-(isopropylsulfonyl)phenyl groups. It is an inhibitor of the Parkinson's disease kinase LRRK2. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an aminopyrimidine, a sulfone, an organochlorine compound, a secondary amino compound and a member of benzenes.	N/A
53440779	The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a hydroxy group at position 1, methoxy groups at positions 3 and 6, a methyl group at position 2 and chloro groups at positions 4 and 8. Isolated from the lichen, Lecanora iseana, it exhibits cytotoxicity towards human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones, an organochlorine compound, an aromatic ether and a member of phenols.	N/A
14392217	The molecule is an organic heterooctacyclic compound and an indolocarbazole. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor.	N/A
70678957	The molecule is a branched tetrasaccharide consisting of beta-D-glucose at the reducing end having an alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. It has a role as an epitope.	N/A
45105206	The molecule is a docosanoid that is (7Z,10Z,14E,16Z,19Z)-docosapentaenoic acid carrying an oxo substituent at position 13. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is an enone, a docosanoid and an oxo fatty acid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,14E,16Z,19Z)-13-oxodocosapentaenoate.	N/A
52950912	The molecule is a triterpenoid saponin that is (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol attached to a beta-D-glucopyranosyloxy residue at position 3 via a glycosidic linkage. It has been isolated from the leaves and twigs of Juglans sinensis. It has a role as a plant metabolite. It is a cyclic ether, a secondary alcohol, a beta-D-glucoside, a monosaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol. It derives from a hydride of an oleanane.	N/A
6584	The molecule is the acetate ester formed between acetic acid and methanol. It has a role as a polar aprotic solvent, an EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor, a metabolite and a Saccharomyces cerevisiae metabolite. It is a methyl ester and an acetate ester.	N/A
72193640	The molecule is a quercetin O-glycoside that is quercetin attached to a alpha-L-rhamnopyranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite and a plant metabolite. It is an alpha-L-rhamnoside, a monosaccharide derivative, a tetrahydroxyflavone, a quercetin O-glycoside and a member of flavonols. It derives from an alpha-L-rhamnopyranose.	N/A
66762	The molecule is an aminopyrimidine in which the pyrimidine ring carries amino substituents at C-2 and C-4 and a methyl substituent at C-5. It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a 4-amino-5-aminomethyl-2-methylpyrimidinium(1+).	N/A
49792034	The molecule is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with no hydroxylation of the C26 very-long-chain fatty acid. It derives from a Man-1-2-Ins-1-P-Cer(t20:0/26:0).	N/A
68486	The molecule is a hydroxycoumarin that is umbelliferone in which the hydroxy group at position 7 is replaced by a methoxy group. It is an aromatic ether and a hydroxycoumarin. It derives from an umbelliferone.	N/A
71464601	The molecule is a sulfone resulting from the oxidation of the sulfur attached to one of the phenyl groups of GW 501516. It is a metabolite of GW 501516 (a failed drug candidate and gene doping agent whose use by athletes has been prohibited by the World Anti-Doping Agency). It has a role as a drug metabolite and a xenobiotic. It is a sulfone, an aromatic ether, a member of 1,3-thiazoles, an organofluorine compound and a monocarboxylic acid. It derives from a GW 501516 sulfoxide and a GW 501516.	N/A
134160277	The molecule is a tetrasaccharide derivative consisting of a 5-aminopentyl group linked glycosidically to a linear trisaccharide unit consisting of an alpha-D-mannosyl residue linked (1->3) to a beta-D-mannosyl residue, which is in turn linked (1->4) to alpha-L-rhamnose. It is a tetrasaccharide derivative and a glycoside.	N/A
121225531	The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 4-O-[di(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a 4-O-[di(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate.	N/A
123131571	The molecule is an N,N-dihydroxy-L-polyhomomethionine in which there are eight methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-L-polyhomomethionine and a N,N-dihydroxyhexahomomethionine. It is a conjugate acid of a N,N-dihydroxy-L-hexahomomethioninate.	N/A
45266902	The molecule is a sulfonamide formed by dansylation of 4-aminobenzylamine; used as a fluorescence-labelled model hapten. It has a role as a hapten. It is a sulfonamide and a substituted aniline.	N/A
91857585	The molecule is an amino tetrasaccharide consisting of alpha-L-fucopyranosyl, beta-D-galactopyranosyl, 2-acetamido-2-deoxy-alpha-D-galactopyranosyl and 2-acetamido-2-deoxy-alpha-D-galactopyranosyl residues joined in sequence by (1->2), (1->3), and (1->3) glycosidic bonds. It is an amino tetrasaccharide and a member of acetamides.	N/A
7855	The molecule is a nitrile that is acrylonitrile in which the carbon-carbon double bond has been reduced to a single bond. It has a role as a polar aprotic solvent. It is a volatile organic compound and an aliphatic nitrile.	N/A
126456451	The molecule is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strains 1, 13, 15, 16 and 19 lipopolysaccharide (LPS) core region.	N/A
5497123	The molecule is the (13S)-stereoisomer of HPOTrE. It has a role as a mouse metabolite. It is a conjugate acid of a 13(S)-HPOTrE(1-).	N/A
92946	The molecule is a dipeptide formed from L-alanyl and L-tyrosine residues. It has a role as a metabolite. It is a conjugate acid of an Ala-Tyr(1-).	N/A
53322523	The molecule is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5, methoxy groups at positions 6 and 7 and a methyl group at position 2. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as a metabolite, an antitubercular agent and a plant metabolite. It is an aromatic ether, a member of chromones and a member of phenols. It derives from a chromone.	N/A
44263323	The molecule is a 3-oxo-5alpha- steroid that is 5alpha-cholest-7-en-3-one substituted at position 4 by a methyl group. It is a 3-oxo-5alpha-steroid and a cholestanoid.	N/A
126456515	The molecule is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 9-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a palmitoleic acid and a 9-hydroxyoctadecanoic acid. It is a conjugate acid of a 9-[(9Z)-hexadecenoyloxy]octadecanoate.	N/A
11671902	The molecule is a hexapeptide derived from the mycotoxin dihydroergotamine and having (2E)-2-heptynyl and methyl substituents at the 6- and 9-positions respectively. It has a role as a mycotoxin. It derives from a dihydroergotamine.	N/A
86289327	The molecule is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and capryl. It is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol and an octanoate ester. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol.	N/A
6375	The molecule is a nitro compound in which the nitrogen of the nitro group is bonded to a methyl group. It is used as a nitrating and reducing agent in organic synthesis. It has a role as an oxidising agent, a reducing agent and a nitrating agent.	N/A
91865747	The molecule is a triacyl-sn-glycerol in which the 1-acyl group is tetradecanoyl while the 2- and 3-acyl groups are hexadecanoyl. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 46:0. It derives from a tetradecanoic acid and a hexadecanoic acid.	N/A
45266613	The molecule is an acyl-CoA(4-) that is the tetraanion of propionyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a propionyl-CoA.	N/A
49799795	The molecule is a germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an acetate ester, a germacranolide, an enone and a tertiary alpha-hydroxy ketone. It derives from an isovaleric acid.	N/A
5282609	The molecule is a methyl-branched fatty acid that is heptacosanoic acid substituted by a methyl group at position 24. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a very long-chain fatty acid. It derives from a heptacosanoic acid.	N/A
5329102	The molecule is an analogue of sunitinib in which the 2-(diethylamino)ethyl amide group is replaced by 3-aminopropyl. It is a member of pyrrolecarboxamides, an organofluorine compound, a monocarboxylic acid amide, an olefinic compound and a member of oxindoles. It derives from a sunitinib.	N/A
5460285	The molecule is a tricarboxylic acid trianion. It is a conjugate base of a homoisocitrate(2-). It is a conjugate acid of a homoisocitrate(4-).	N/A
57379018	The molecule is a hydrochloride obtained by combining E-3810 free base with one equivalent of hydrochloric acid. An EGFR kinase inhibitor used for the treatment of non-small cell lung cancer. It has a role as an epidermal growth factor receptor antagonist and an antineoplastic agent. It contains an E-3810 free base(1+).	N/A
5284389	The molecule is a phenyl acetate obtained by formal condensation of the carboxy group of trans-2-heptenoyl with the phenolic hydroxy group of dinoseb. It is a C-nitro compound and a member of phenyl acetates. It derives from a dinoseb.	N/A
6536774	The molecule is a third-generation cephalosporin antibiotic bearing (1-{2-[4-(methoxyimino)acetyl]-2-(methylamino)-1,3-thiazol-4-yl}ethyl)amino and [(2Z)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug, an EC 2.4.1.129 (peptidoglycan glycosyltransferase) inhibitor and a drug allergen. It is a cephalosporin and an oxime O-ether.	N/A
25164000	The molecule is a 1,2-thiazole that is 4,5-dihydro-1,2-thiazole substituted by an oxo group at position 3. It is a metabolite of Daphnia magna exposed to the biocide tributyltin. It has a role as a Daphnia magna metabolite. It is a member of 1,2-thiazoles and a gamma-lactam.	N/A
72204622	The molecule is a member of the class of resolvins that is (4Z,8E,10Z,12E,14E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 7, 16 and 17 (the 7S,16R,17S-stereoisomer). It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a mouse metabolite. It is a resolvin, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid.	N/A
213046	The molecule is a dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine-5-carboxamide substituted at position 11 by a 4-(piperazin-1-yl)-1,3-oxazol-2-yl group and at position 4 by a methyl group. An atypical antipsychotic agent used for the treatment of schizophrenia. It has a role as a dopaminergic antagonist, a serotonergic antagonist, an adrenergic antagonist, a histamine antagonist, a muscarinic antagonist and a second generation antipsychotic. It is a dibenzoazepine, a N-alkylpiperazine, a N-arylpiperazine, a 1,3-oxazole and an azepinecarboxamide.	N/A
54690912	The molecule is a monohydroxypyridine that is the conjugate base of 5-hydroxy-6-methylpyridine-3-carboxylic acid. It is a conjugate base of a 5-hydroxy-6-methylpyridine-3-carboxylic acid.	N/A
134716638	The molecule is a sesquiterpenoid that is (S)-beta-macrocarpene in which a hydrogen of the methyl group that is attached to a double bond has been replaced by a carboxy group. The first step in the biosynthesis of the sesquiterpene phytoalexin zealexin A1 from (S)-beta-macrocarpene in maize. It is a sesquiterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a (S)-beta-macrocarpene.	N/A
4921	The molecule is a carboxylic ester that is the O-butyloxy derivative 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. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a N-acylindole, a member of monochlorobenzenes, an aromatic ether, a tertiary carboxamide, a secondary carboxamide, a carboxylic ester and a diether. It derives from an indometacin.	N/A
16680369	The molecule is a withanolide that is the 22-hydroxy derivative of tubocapsanolide A. Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a withanolide, a 22-hydroxy steroid and an epoxy steroid. It derives from a tubocapsanolide A.	N/A
20722666	The molecule is a thiouridine in which the uracil ring is substituted at position 2 by an aminomethyl group and at position 5 by a mercapto group. It is a thiouridine and an aminothiophene.	N/A
9840601	The molecule is a tripeptide composed of L-phenylalanine, L-alanine, and L-proline joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-alanine and a L-proline.	N/A
5283207	The molecule is a hepoxilin having (5Z,9E,14Z) double bond stereochemistry, an 8-hydroxy substituent and an 11S,12S-epoxy group. It has a role as a rat metabolite and a human xenobiotic metabolite. It is a hepoxilin, an epoxy fatty acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from an icosa-5,9,14-trienoic acid. It is a conjugate acid of an (8S)-hepoxilin A3(1-).	N/A
5281294	The molecule is a chalcone that is (E)-chalcone bearing four additional hydroxy substituents at positions 2', 3, 4 and 4'. It has a role as a tyrosine kinase inhibitor, an antioxidant, an EC 1.1.1.21 (aldehyde reductase) inhibitor and an antineoplastic agent.	N/A
86289479	The molecule is an anionic phospholipid obtained by deprotonation of the phosphate OH groups of 1,2-hexanoyl-sn-glycero-3-phosphate. It is an anionic phospholipid and a 1,2-diacyl-sn-glycerol 3-phosphate(2-). It is a conjugate base of a 1,2-hexanoyl-sn-glycero-3-phosphate.	N/A
3830	The molecule is a member of the class of 6-aminopurines that is adenine in which one of the hydrogens of the amino group is replaced by a 2-furyl group. It has a role as a cytokinin. It derives from an adenine.	N/A
126451	The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a hydroxy group at position 1, a methoxy group at position 8, a (2R,3R)-3-methyltetrahydrofuran-2-yl group at position 2 and a methyl group at position 6. Isolated from Mesua and Garcinia dioica, it exhibits antibacterial and cytotoxic activities. It has a role as a metabolite, an antineoplastic agent and an antibacterial agent. It is a member of xanthones, an aromatic ether, a member of phenols and a member of oxolanes.	N/A
72551516	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA(4-).	N/A
54682905	The molecule is an organic sodium salt that is the trisodium salt of 5-[(3-carboxy-4-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid. It has a role as a fluorochrome. It contains a chromoxane cyanin R(3-).	N/A
196402	The molecule is an organic heterotetracyclic compound isolated from the stems of Kobresia nepalensis and has been shown to exhibit inhibitory activity against topoisomerase II. It has a role as a metabolite and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a polyphenol, an organic heterotetracyclic compound and a cyclic ether.	N/A
102571773	The molecule is a (7Z,10Z,14E,16Z,19Z)-12-hydroxyicosapentaenoic acid in which the chiral centre at position 12 has R-configuration. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (7Z,10Z,14E,12R,16Z,19Z)-12-hydroxyicosapentaenoate.	N/A
49852412	The molecule is a lysine derivative that is lysine in which one of the hydrogens attached to N(6) is substituted by an acetyl group. It is a lysine derivative and a non-proteinogenic alpha-amino acid.	N/A
46926223	The molecule is a disaccharide phosphate that is the 6-O-phospho derivative of N,N'-diacetylchitobiose. It is a member of acetamides, a disaccharide phosphate and a chitobiose derivative. It derives from a N,N'-diacetylchitobiose. It is a conjugate acid of a diacetylchitobiose-6'-phosphate(2-).	N/A
11954137	The molecule is a 3-oxo-5alpha- steroid that is 5alpha-pregane-3-one carrying an additional hydroxy substituent at the 9alpha-position. It is a 3-oxo-5alpha-steroid and a 9alpha-hydroxy steroid. It derives from a hydride of a 5alpha-pregnane.	N/A
12901	The molecule is a 1,2-benzoisoquinoline having an oxo substituent at the 4-position and an (ethoxy(methylphosphorothioyl)sulfanyl)methyl substituent at the 3-position. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It is an organic thiophosphate, an organothiophosphate insecticide and a member of 1,2-benzoisoquinolines. It derives from a 1,2-benzoisoquinoline.	N/A
9914412	The molecule is a member of the class of quinazolines that is quinazoline which is substituted at position 4 by a p-(acetylamino)phenyl group, at position 6 by a methoxy group and at position 7 by a 3-(morpholin-4-yl)propoxy group. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a member of quinazolines, a member of morpholines, a member of acetamides, an aromatic ether, a tertiary amino compound and a member of benzamides.	N/A
132472300	The molecule is a beta-D-glucosiduronic acid that is 2-(3-hydroxyphenyl)-2-oxotetrahydrofuran-3-ol in which the phenolic hydrogen has been replaced by a beta-D-glucuronosyl group. It has a role as a rat metabolite and a drug metabolite. It is a beta-D-glucosiduronic acid, a butan-4-olide and a member of phenols.	N/A
126456475	The molecule is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoate.	N/A
14213209	The molecule is a member of the class of benzofurans that is 1-benzofuran substituted by a 2-methoxyphenol group at position 2 and a 3-hydroxypropyl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a plant metabolite and a NF-kappaB inhibitor. It is a member of benzofurans, a monomethoxybenzene, a member of phenols and a primary alcohol.	N/A
115104	The molecule is an imidazoquinoxaline that is 3H-imidazo[4,5-f]quinoxaline substituted at positions 3 and 8 by methyl groups and at position 2 by a hydroxylamino group. A metabolite of the mutagenic carcinogen 3-methyl-3H-imidazo[4,5-f]quinoxaline (3MIQ). It has a role as a xenobiotic metabolite and a carcinogenic agent. It is an imidazoquinoxaline and a member of hydroxylamines.	N/A
101729	The molecule is a pentacyclic triterpenoid that is lup-20(29)-ene substituted by a beta-hydroxy group at position 3. It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of a lupane.	N/A
135398695	The molecule is a tetrahydropterin that is 2-amino-5,6,7,8-tetrahydropteridin-4(3H)-one in which the hydrogen at position 6 is substituted by an acetyl group. It has a role as a mouse metabolite and a human metabolite. It derives from a 2-amino-5,6,7,8-tetrahydropteridin-4(3H)-one.	N/A
92136131	The molecule is a 3-sulfolactaldehyde in which the stereocentre at position 3 has R-configuration. It is a conjugate acid of a D-3-sulfolactaldehyde(1-).	N/A
46224558	The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA.	N/A
20835389	The molecule is a phosphatidic acid in which the phosphatidyl acyl groups are stearoyl and arachidonoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-).	N/A
199656	The molecule is a tertiary amino compound that is N-ethylethanamine substituted by a 2-chloroethyl group at the N atom. It is a chloroalkane, a tertiary amino compound and an organochlorine compound.	N/A
3083907	The molecule is a monoterpenoid indole alkaloid with formula C21H24N2O2, originallly isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a cyclic ketone, a monoterpenoid indole alkaloid, an organic heterohexacyclic compound, a tertiary amino compound and an olefinic compound.	N/A
5280882	The molecule is a prostaglandins C. It has a role as a mouse metabolite. It is a conjugate acid of a prostaglandin C2(1-).	N/A
70678615	The molecule is a 2-amino-1-hydroxyoctadecan-3-one that has S-configuration. It has a role as a mouse metabolite. It derives from a sphinganine. It is a conjugate base of a C20 3-dehydrosphinganinium(1+).	N/A
440077	The molecule is a beta-diketone that is pentanedioic acid in which a hydrogen at position 3 is substituted by a 4-amino-2-methylbutyl group (the S,S-diastereomer). It has a role as a metabolite. It is a beta-diketone, a non-proteinogenic alpha-amino acid and a dicarboxylic acid.	N/A
440966	The molecule is a camphene (2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane) that has S configuration at position 1 and R configuration at position 4. It is an enantiomer of a (+)-camphene.	N/A
46878362	The molecule is the hydrochloride salt of carteolol. It is a hydrochloride and a member of benzyl alcohols. It contains a carteolol.	N/A
86290192	The molecule is a pyrimidine ribonucleoside 5'-monophosphate that is cytidine 5'-monophosphate in which the hydrogen at position 2 on the cytosine ring is substituted by a 6-amino-6-[(2S)-2-aminohexan-2-yl]amino group. It is a pyrimidine ribonucleoside 5'-monophosphate and a glycine derivative. It derives from a cytidine 5'-monophosphate.	N/A
7020885	The molecule is a peptide anion that is the conjugate base of Gly-Glu, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a Gly-Glu.	N/A
3290	The molecule is a phenothiazine deriative in which the phenothiazine tricycle has a 2-(diethylamino)ethyl group at the N-10 position. It has a role as a dopaminergic antagonist, a H1-receptor antagonist, a muscarinic antagonist, a serotonergic antagonist, a phenothiazine antipsychotic drug, an antiemetic and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a member of phenothiazines and a tertiary amine.	N/A
11147	The molecule is a triglyceride that is glycerol in which all three hydroxy groups have been formally esterified with hexadecanoic (palmitic) acid. It has a role as a plant metabolite and a Caenorhabditis elegans metabolite. It derives from a hexadecanoic acid.	N/A
132524	The molecule is an abietane diterpenoid with formula C20H26O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an abietane diterpenoid, a carbotricyclic compound, a member of p-quinones and a monocarboxylic acid.	N/A
91825606	The molecule is an O-acyl-L-carnitine in which the acyl group is specified as malonyl. It derives from a malonic acid. It is an enantiomer of an O-malonyl-D-carnitine.	N/A
92136201	The molecule is an L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-(gamma-L-glutamyl)-2-naphthylamine; major species at pH 7.3. It is a conjugate base of a N-(gamma-L-glutamyl)-2-naphthylamine.	N/A
131708301	The molecule is an oligopeptide composed of glycine, tyrosine, serine, threonine, threonine, hydroxyproline, tyrosine, and hydroxyamine residues joined in sequence. It is a fungal metabolite isolated from Aspergillus fumigatus and exhibits potent inhibitory activity against cathepsin B and L. It has a role as a metabolite, a cathepsin B inhibitor and a cathepsin L (EC 3.4.22.15) inhibitor. It is a macrocycle, an oligopeptide, a member of phenols, a primary alcohol, a secondary alcohol and a primary amino compound.	N/A
21145066	The molecule is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 5-hydroxymethyldeoxycytidylate; major species at pH 7.3. It is a conjugate base of a 5-hydroxymethyldeoxycytidylate.	N/A
9033	The molecule is a saturated organic heteromonocyclic parent that is an analogue of cyclopropane in which the carbon atoms at positions 1 and 3 are replaced by nitrogen atoms. It is a saturated organic heteromonocyclic parent and a member of 1,3-azacyclopropanes.	N/A
9963963	The molecule is a sialotetraosylceramide having beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc as the sialotetraosyl component. It has a role as a mouse metabolite. It derives from an octadecanoic acid.	N/A
53465641	The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide, a carbobicyclic compound, an organochlorine compound and a tertiary alcohol. It derives from a tiglic acid.	N/A
45259192	The molecule is an indolocarbazole alkaloid that is a potent inhibitor of protein kinase C. It has a role as a protein kinase C inhibitor. It is an indolocarbazole, an organic heteroheptacyclic compound and an organochlorine compound.	N/A
524	The molecule is a dicarboxylic acid that is 2-hydroxy-3-oxoadipic acid in which the hydrogen at position 4 is substituted by a hydroxy group. It is a dicarboxylic acid, a 3-oxo monocarboxylic acid and a 2-hydroxy monocarboxylic acid. It derives from an adipic acid.	N/A
443249	The molecule is a carboxyalkyl phosphate that is the 4-phosphate derivative of 3-sulfolactic acid. It derives from a lactate. It is a conjugate acid of a (2R)-O-phosphonato-3-sulfolate.	N/A
135957087	The molecule is zwitterionic form of 3-(4-methylpent-3-en-1-yl)-L-histidine having an anionic carboxy group and a protonated imino group. It is a tautomer of a 3-(4-methylpent-3-en-1-yl)-L-histidine.	N/A
25245276	The molecule is a monocarboxylic acid anion that is the conjugate base of beta-D-glucosyl crocetin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a beta-D-glucosyl crocetin.	N/A
7059386	The molecule is a ketoaldonate and a member of xylonates. It derives from a L-xylonate. It is a conjugate base of a 2-dehydro-L-xylonic acid.	N/A
11736507	The molecule is an apo carotenoid sesquiterpenoid that is (+)-endo-beta-carotene carrying a hydroperoxy substituent at position 3'. It has a role as a plant metabolite. It derives from a hydride of a (+)-endo-beta-carotene.	N/A
91621	The molecule is an organoiodine compound consisting of 1-naphthylamine having an iodoacetyl group attached to the amino function. It has a role as a chromogenic compound. It is an organoiodine compound, a member of naphthalenes and a secondary carboxamide. It derives from a 1-naphthylamine.	N/A
6405	The molecule is a secondary alcohol that is butan-2-ol substituted by a methyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite.	N/A
86583476	The molecule is a primary ammonium ion resulting from the protonation of the amino group of beta-D-glucosylsphingosine. Major species at pH 7.3. It is a conjugate acid of a beta-D-glucosylsphingosine.	N/A
6161511	The molecule is a wax ester obtained by the formal condensation of hexadecan-1-ol with oleic acid. It derives from an oleic acid and a hexadecan-1-ol.	N/A
136630936	The molecule is a monocarboxylic acid anion that is the conjugate base of deoxyviolaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3 It has a role as a bacterial metabolite. It is a conjugate base of a deoxyviolaceinic acid.	N/A
8758	The molecule is a tricarboxylic acid amide. It has a role as a carcinogenic agent and a mutagen. It derives from a nitrilotriacetic acid. It is a conjugate acid of a nitrilotriacetate(1-).	N/A
70680366	The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 22 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphing-4-enine and a Cer(d39:1). It derives from a 15-methylhexadecasphing-4-enine.	N/A
56927854	The molecule is an alpha-amino-acid cation obtained by protonation of the amino and imino groups of N(6)-acetimidoyl-L-lysine. It is a conjugate acid of a N(6)-acetimidoyl-L-lysinium(1+).	N/A
24779490	The molecule is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as myristoyl (tetradecanoyl). It is a lysophosphatidylcholine 14:0 and a 2-acyl-sn-glycero-3-phosphocholine. It derives from a tetradecanoic acid.	N/A
91825631	The molecule is a carbon oxide that is iron pentane in which the carbons are attached to the iron via double bonds. It is a carbon oxide and an iron coordination entity.	N/A
57339229	The molecule is a hydroxytyrosine that is tyrosine in which the hydrogen at position 4 of the phenyl ring is replaced by a hydroxy group. It is a hydroxytyrosine, a non-proteinogenic alpha-amino acid and a member of phenols. It is a tautomer of a tetrahydrotyrosine zwitterion.	N/A
11431307	The molecule is a tetracyclic triterpenoid that is lanosta-9(11),24-diene substituted by an oxo group at position 3 and a carboxy group at position 28. It has been isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone and a hydroxy monocarboxylic acid. It derives from a hydride of a lanostane.	N/A
75810	The molecule is an imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 1-methyl-1H-imidazol-5-yl group. It has a role as a metabolite. It is a member of imidazoles and a monocarboxylic acid. It derives from an acetic acid. It is a conjugate acid of a 1-methyl-1H-imidazol-5-ylacetate.	N/A
6455816	The molecule is a polyether that is tetraethylene glycol in which the hydrogens of the terminal hydroxy groups are replaced by methyl groups. It has a role as a nonionic surfactant. It derives from a tetraethylene glycol.	N/A
46891805	The molecule is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as hexadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from a hexadecanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-).	N/A
7020027	The molecule is an L-glutamine derivative that is the amide obtained by formal condensation of the alpha-carboxy group of L-glutamine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-glutamine derivative.	N/A
288	The molecule is a carnitinium that is the conjugate acid of 3-hydroxycarnitine. It has a role as a human metabolite. It is a conjugate acid of a 3-hydroxycarnitine.	N/A
5280550	The molecule is a phenyl beta-D-glucoside that is trans-sinapic acid in which the phenolic hydrogen is replaced by a beta-D-glucosyl residue. It derives from a trans-sinapic acid. It is a conjugate acid of a 4-O-beta-D-glucosyl-trans-sinapate.	N/A
464	The molecule is an N-acylglycine in which the acyl group is specified as phenylacetyl. It has a role as a mouse metabolite. It is a monocarboxylic acid amide, a monocarboxylic acid and a N-acylglycine. It is a conjugate acid of a N-phenylacetylglycine(1-).	N/A
70680302	The molecule is an amino tetrasaccharide consisting of N-acetylglucosamine having an alpha-L-fucosyl residue attached at the 3-position and a beta-D-galactosyl-(1->3)-alpha-D-mannosyl moiety attached at the 4-position. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.	N/A
5281236	The molecule is a member of the class of carotenone that is echinenone carrying an additional methyl substituent at position 4'. It is a carotenone and an enone. It derives from an echinenone.	N/A
695679	The molecule is a 1,2,4-oxadiazole compound having a thienyl group at the 3-position and a phenyl group at the 5-position. It is a chemical allergen used for immunological experiments, particularly for experiments on delayed type hypersensitivity. It has a role as an allergen. It is a member of 1,2,4-oxadiazoles and a heteroarylpiperazine.	N/A
108158	The molecule is a glutathione derivative in which the thiol hydrogen of glutathione is replaced by a chlorine. It is a glutathione derivative, an organochlorine compound and a S-substituted glutathione. It is a tautomer of a S-chloroglutathione zwitterion.	N/A
91847324	The molecule is a glucotriose consisting of two alpha-D-glucopyranosyl residues and a beta-D-glucopyranosyl residue joined in sequence by (1->4) glycosidic bonds. It derives from an alpha-D-Glcp-(1->4)-beta-D-Glcp.	N/A
53354912	The molecule is a member of the class of hydroquinones that is 2,5-dihydroxy-3-methoxybenzene which is substituted at position 4 by a 3-(2,5-dihydroxy-3-methoxyphenyl)allyl group (the R enantiomer). It has a role as a plant metabolite. It is a member of hydroquinones, a member of methoxybenzenes and a member of resorcinols.	N/A
46878511	The molecule is a hydrochloride obtained by combining equimolar amounts of (S)-cyclohexylhydrochloride and hydrochloride. It contains a (S)-cyclohexylhydrochloride. It is an enantiomer of a (R)-cyclohexylhydrochloride.	N/A
6918933	The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of (R,R)-tramadol. It is a conjugate acid of a (R,R)-tramadol. It is an enantiomer of a (S,S)-tramadol(1+).	N/A
86289912	The molecule is a glycosyl glycoside derivative that consists of 2-O-[(2R)-2-{16-[(2R)-2-{2-hydroxy-18-{9-[12-(2-hydroxyethyl)cyclopropyl]octadecyl}octadecyl]oxy}hexadecyl]acetyl]-alpha-D-mannopyranosyl-(1->6)-beta-D-mannopyranose in which the anomeric hydroxy group is acylated by a 2-O-[(2R)-2-{18-[(2R)-2-{2-hydroxy-16-{9-[12-(2-hydroxyethyl)cyclopropyl]octadecyl}octadecyl]oxy}octadecyl]oxy}hexadecyl]-2-hydroxyethan-1-yl group. A synthetic mycolate antigen from Mycobacterium tuberculosis. It has a role as an antigen.	N/A
45266861	The molecule is a branched hexasaccharide derivative consisting of a linear tetrasaccharide chain of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-alpha-D-galactosamine residues linked sequentially (2->8), (1->4) and (1->3), to the N-acetyl-alpha-D-galactosamine residue of which is also linked (1->3) a further alpha-sialyl residue. It is the carbohydrate portion of ganglioside GT1b. It is an amino hexasaccharide and a glucosamine oligosaccharide.	N/A
25164050	The molecule is a member of the class of dihydroquinones that is 2,3-dihydroquinone substituted by a hydroxy group at position 5, a 2-methyl-3-propylimino group at position 2 and a 3-(tert-butyl)pyrrol-3-yl group at position 6. Isolated from the culture broth of Chrysosporium merdarium, it exhibits antifungal and cytotoxic activities. It has a role as a metabolite, an antifungal agent and an antineoplastic agent. It is a member of dihydroquinones, a member of pyrroles and a biaryl.	N/A
9543177	The molecule is an amino-nitrotoluene that is 4-amino-6-nitrotoluene in which one of the hydrogens ortho- to the amino group has been replaced by an acetyl group. It is an amino-nitrotoluene and a member of acetamides. It derives from a 4-amino-6-nitrotoluene.	N/A
121232693	The molecule is a cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity. It has a role as a bacterial metabolite. It is a cyclodepsipeptide, a dithioacetal, a heterodetic cyclic peptide, a hydroxyquinoline and a peptide antibiotic.	N/A
9926791	The molecule is a member of the class of quinazolines that is 4,6-dihydro-1H-quinazolin-4-one substituted at positions 1, 3 and 6 by (2R)-2-cyano-3-methylpropyl, methyl and amino groups respectively. Used for treatment of moderately to severely active Rheumatoid Arthritis. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and an antirheumatic drug. It is a member of quinazolines, a nitrile, a primary amino compound and a tertiary amino compound.	N/A
87179336	The molecule is a fatty amide resulting from the formal condensation of the carboxy group of (9Z)-hexadecenoic acid with ammonia. It has a role as a human metabolite. It derives from a palmitoleic acid.	N/A
5282310	The molecule is a N-acylsphingosine in which the ceramide N-acyl group is specified as tetradecanoyl (myristoyl). It has a role as a mouse metabolite. It is a N-acylsphingosine and a Cer(d34:1). It derives from a tetradecanoic acid.	N/A
5366506	The molecule is a carotenoid ether that is (3E,3'E)-1,1'-dihydroxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene-2-one in which both hydroxyl hydrogens are substituted by methyl groups. It is a carotenoid ether and a carotenone.	N/A
165000	The molecule is an oxonium betaine obtained by deprotonation of the 7-hydroxy group of delphinidin 3,5-di-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a delphinidin 3,5-di-O-beta-D-glucoside.	N/A
145864724	The molecule is a phenolate anion obtained by deprotonation of the 5-hydroxy group of norrubrofusarin B. It is the major microspecies at pH 7.3. It is a conjugate base of a norrubrofusarin B.	N/A
11859618	The molecule is an organic cation that is the conjugate acid of tropine arising from protonation of the tertiary amino group; major species at pH 7.3. It has a role as a plant metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tropine.	N/A
70678637	The molecule is an inositol phosphophytoceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It is a conjugate base of an Ins-1-P-Cer(t18:0/2,3-OH-24:0).	N/A
71668320	The molecule is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z)-octadecenoic acid. It derives from a (6Z)-octadecenoic acid. It is a conjugate acid of a (6Z)-octadecenoyl-CoA(4-).	N/A
53239716	The molecule is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-galactopyranose residues joined in sequence by a (1->2) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylgalactose derivative.	N/A
6741	The molecule is a 3-oxo-Delta(1),Delta(4)-steroid that is prednisolone in which the hydrogens at the 6alpha and 16beta positions are substituted by hydroxy groups. It has a role as a metabolite and an anti-inflammatory drug. It is a 20-oxo steroid, a 17alpha-hydroxy steroid, an 11beta-hydroxy steroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone.	N/A
439217	The molecule is a D-glucosamine 6-phosphate that is the N-monophospho derivative of alpha-D-glucosamine. It is a conjugate acid of an alpha-D-glucosamine 6-phosphate(1-).	N/A
86289641	The molecule is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an N-acetylglucosamine residue to the GlcNAc residue and by addition of an acetyl group to either O-2 or O-3 of many of the Rha(III) residues (60% to O-2; 20% to O-3). The structure provided is representative of that in Shigella flexneri serotype 2a and shows the most common repeating unit. It has a role as an antigen.	N/A
53481777	The molecule is an N-hydroxytetradecadienoylsphingosine-1-phosphocholine in which the N-acyl group is specified as (9Z)-3-hydroxytetradec-9-enoyl. It has a role as a human urinary metabolite.	N/A
23677060	The molecule is an inorganic sodium salt composed from sodium cations and arsenate anions in a 1:1 ratio. It has a role as a poison, a nephrotoxin and a hepatic steatosis inducing agent. It contains an arsenate(1-).	N/A
6558437	The molecule is a piperazine-2-carboxylic acid having (R)-configuration. It is a conjugate acid of a (R)-piperazine-2-carboxylate. It is an enantiomer of a (S)-piperazine-2-carboxylic acid. It is a tautomer of a (R)-piperazine-2-carboxylic acid zwitterion.	N/A
16755646	The molecule is the conjugate acid of ornithine having an anionic carboxy group and both amino groups protonated; major species at pH 7.3. It has a role as a human metabolite. It is an ammonium ion derivative and an amino-acid cation. It is a conjugate acid of an ornithine.	N/A
57483975	The molecule is an ammonium salt resulting from the formal reaction of equimolar amounts of ammonia and chlorfenac. An obsolete herbicide. It has a role as an agrochemical, a herbicide and a synthetic auxin. It contains a chlorfenac(1-).	N/A
15222911	The molecule is a dimethoxyflavone that is flavone substituted by methoxy groups at positions 6 and 7 and hydroxy groups at positions 5 and 4' respectively. It is a dimethoxyflavone and a dihydroxyflavone. It derives from a flavone.	N/A
147311	The molecule is a member of the class of dihydroindoles that is 1,2,3,4-tetrahydroindole carrying two hydroxy substituents at positions 5 and 6. It is a member of dihydroindoles and a member of catechols. It derives from a hydride of a 1,2,3,4-tetrahydroindole.	N/A
91862037	The molecule is an oligosaccharide sulfate that is 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-O-sulfo-alpha-L-threo-hex-4-enopyranuronoxyl derivative. It is a disaccharide derivative, an oligosaccharide sulfate, a monocarboxylic acid, a member of sulfamic acids and an enol.	N/A
4125251	The molecule is a fluorescent dye derived from a benzo[a]phenoxazine. It has a role as a fluorochrome. It is an organic heterotetracyclic compound and an iminium betaine.	N/A
86289180	The molecule is a hexacosatetraenoate that is the conjugate base of (11Z,14Z,17Z,20Z)-hexacosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (11Z,14Z,17Z,20Z)-hexacosatetraenoic acid.	N/A
444796	The molecule is an oligonucleotide comprising one thymidine, one deoxyguanosine and two deoxycytidine residues connected by 3'->5' phosphodiester linkages in the sequence CTGC.	N/A
6654	The molecule is a monoterpene that is bicyclo[3.1.1]heptane substituted by methyl groups at positions 2, 6 and 6. It has a role as a plant metabolite. It is a terpenoid fundamental parent, a monoterpene and a carbobicyclic compound.	N/A
86290146	The molecule is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxodotriacontanoic acid (3-oxolacceric acid). It is a 3-oxo-fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a 3-oxodotriacontanoic acid. It is a conjugate acid of a 3-oxodotriacontanoyl-CoA(4-).	N/A
11235450	The molecule is a diterpenoid lactone isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is a cyclic ether, an enone, a tertiary alcohol, an acetate ester, a diterpenoid lactone and an aromatic ketone.	N/A
37873	The molecule is a 2-enoyl alcohol that is the 2-hydroxy derivative of acrylic acid. It derives from an acrylic acid. It is a conjugate acid of a 2-hydroxyacrylate.	N/A
70678984	The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate and phosphonate OH groups of alpha-D-ribose 1-methylphosphonate 5-phosphate; major species at pH 7.3. It is an organophosphate oxoanion and an organophosphonate oxoanion. It is a conjugate base of an alpha-D-ribose 1-methylphosphonate 5-phosphate.	N/A
73427387	The molecule is a galactosylceramide obtained by formal condensation of the carboxy group of 2-phenylacetic acid with the amino group of beta-D-galactosyl-(1<->1')-(1<->2')-N-tetradecylsphingosine. It has a role as a melanin synthesis inhibitor and an antineoplastic agent. It derives from a beta-D-galactosyl-(1<->1')-(1<->2')-N-tetradecylsphingosine and a 2-phenylacetic acid.	N/A
70678555	The molecule is a cobalt corrinoid that is the octacarboxylic acid derivative of cobalt(II)-factor IV. It is a part of the vitamin B12 biosynthetic pathway. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a cobalt(II)-factor IV(6-).	N/A
132472302	The molecule is a steroid sulfate that is (24S)-24-hydroxycholest-5-en-7-one carrying a single sulfo substituent at position 24. It has a role as a human urinary metabolite. It is a steroid sulfate, a cholestanoid, a 7alpha-hydroxy steroid, a 3-oxo-Delta(5)-steroid and a tertiary alpha-hydroxy ketone. It is a conjugate acid of a (24S)-hydroxycholest-5-en-7-one 24-sulfate(1-).	N/A
102574038	The molecule is a 26-hydroxycholesterol in which the 25-position has S-configuration. It has a role as an apoptosis inducer, a neuroprotective agent and a human metabolite. It derives from a cholesterol.	N/A
11338503	The molecule is a retinyl ester obtained by formal condensation of the carboxy group of heptanoic acid with the hydroxy group of all-trans-retinol. It is a retinyl ester and a heptanoate ester. It derives from an all-trans-retinol.	N/A
5289590	The molecule is the straight-chain keto form of D-fructose. It is a ketohexose and a deoxyfructose. It is an enantiomer of a keto-L-fructose.	N/A
11551966	The molecule is a benzoate ester obtained by the formal condensation of benzoic acid with palmityl alcohol. It is a benzoate ester and a wax ester. It derives from a hexadecan-1-ol and a benzoic acid.	N/A
135411	The molecule is a naphthoic acid that is naphthalene-1-carboxylic acid substituted by a 1,2,3,3a,4,5,8,8a-octahydronaphthalen-2-yl group at position 7 and a 2-hydroxy-1'-(1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)phenyl group at position 8. It is a metabolite of the synthetic vitamin B2, vitamin B2(20)-diol. It has a role as a marine xenobiotic metabolite. It is a member of naphthols, a naphthoic acid and a member of octahydronaphthalenes.	N/A
23723101	The molecule is the maleic acid salt of clenbuterol. It has a role as a bronchodilator agent, a beta-adrenergic agonist and a sympathomimetic agent. It contains a clenbuterol.	N/A
14057236	The molecule is a hydroperoxyoctadecatrienoic acid that is (9Z,11E,15Z)-octadecatrienoic acid in which the hydroperoxy substituent is located at position 13. It derives from an alpha-linolenic acid. It is a conjugate acid of a (9Z,11E,15Z)-13-hydroperoxyoctadecatrienoate.	N/A
71627260	The molecule is a mannooligosaccharide derivative consisting of a D-mannosyl residue beta-linked to a 5-aminopentyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl unit linked (1->6).	N/A
12473	The molecule is a pyrrolecarboxylic acid that is 1H-pyrrole substituted by a carboxy group at position 3. It has been isolated from Penicillium chrysogenum. It has a role as a metabolite and a Penicillium metabolite.	N/A
151842	The molecule is a hydroxy fatty acid that is behenic (docosanoic) acid substituted at position 13 by a hydroxy group. It is a long-chain fatty acid and a hydroxy fatty acid. It derives from a docosanoic acid. It is a conjugate acid of a 13-hydroxydocosanoate.	N/A
25245298	The molecule is a primary ammonium ion resulting from the protonation of the amino group of beta-D-galactosyl-(1<->1')-sphingosine. Major species at pH 7.3. It is a conjugate acid of a beta-D-galactosyl-(1<->1')-sphingosine.	N/A
53239801	The molecule is an organophosphate oxoanion that is the conjugate base of propanoyl-AMP, arising from deprotonation of the free OH group of the phosphate. It is a conjugate base of a propanoyl-AMP.	N/A
13344	The molecule is the potassium salt of citric acid. It has a role as a flavouring agent and a fertilizer. It contains a citrate(3-).	N/A
56927709	The molecule is an organic cation obtained by protonation of the two free amino groups of hygromycin B It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a hygromycin B.	N/A
53477664	The molecule is an organic triphosphate formed by condensation between the gamma-phospho group of thymidine 5'-triphosphate and ethanol. It derives from a dTTP and an ethanol.	N/A
5281887	The molecule is a steroid glucosiduronic acid that is 17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 17. It derives from a 17beta-estradiol. It is a conjugate acid of a 17beta-estradiol 17-glucosiduronate.	N/A
54679752	The molecule is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5, 7, 2' and 4' and a methoxy group at position 8. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a hydroxyisoflavone and a methoxyisoflavone. It derives from an isoflavone.	N/A
138911140	The molecule is a glycosyloxyflavone that is myricetin 3-O-beta-D-glucoside carrying an additional acetyl substituent at position 6 on the glucose ring. It has a role as a plant metabolite. It is a glycosyloxyflavone, a pentahydroxyflavone, a monosaccharide derivative and an acetate ester. It derives from a myricetin 3-O-beta-D-glucoside. It is a conjugate acid of a myricetin 3-O-[(6-O-acetyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](1-).	N/A
452704	The molecule is the 2',4,7-trinitrobenzofuran analogue of eosin B. It has a role as a fluorochrome and a histological dye. It is a xanthene dye, a member of benzofurans and a C-nitro compound. It derives from an eosin B. It is a conjugate acid of an eosin b(2-).	N/A
86289525	The molecule is a phenolate anion that results from the removal of a proton from the hydroxy group at position 7 of pseudobaptigenin. It is a conjugate base of a pseudobaptigenin.	N/A
97051	The molecule is a tripeptide composed of glycine, glycine and L-proline residues joined in sequence. It derives from a glycine and a L-proline. It is a tautomer of a Gly-Gly-Pro zwitterion.	N/A
131801209	The molecule is a disaccharide derivative consisting of an alpha-L-rhamnosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 an alpha-L-rhamnosyl residue. It is a disaccharide derivative and a glycoside.	N/A
72551578	The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 20-HEPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, a long-chain fatty acid anion and an HEPE(1-). It is a conjugate base of a 20-HEPE.	N/A
121232656	The molecule is a guaiacyl lignin that is sinapic acid sulfate substituted by a beta-D-hydroxymethyl group at position 4. It is isolated from the seeds of Crataegus pinnatifida. It has a role as a plant metabolite. It is a guaiacyl lignin, a monomethoxybenzene, a member of phenols, an aryl sulfate and a member of cinnamic acids. It derives from a sinapic acid.	N/A
439972	The molecule is an indole alkaloid that is (16alpha)-curan substituted by a hydroxy group at position 17 and a methoxycarbonyl group at position 18. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is an indole alkaloid, a methyl ester, a primary alcohol and an organic heterotetracyclic compound.	N/A
44389277	The molecule is a butan-4-olide that is gamma-valerolactone in which one of the methyl hydrogens is replaced by a 3,4,5-trihydroxyphenyl group. It has a role as a neuroprotective agent, a plant metabolite and a fungal metabolite. It is a butan-4-olide and a member of catechols. It derives from a gamma-valerolactone.	N/A
57339222	The molecule is a N(6)-acyl-L-lysine having (3R)-3-methyl-D-ornithyl as the N(6)-acyl group. It is a N(6)-acyl-L-lysine and a D-ornithine derivative. It is a conjugate base of a N(6)-[(3R)-3-methyl-D-ornithyl]-L-lysinium(2+).	N/A
129320291	The molecule is an indole alkaloid cation that is the conjugate acid of tabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3. It is a conjugate acid of a tabersonine.	N/A
15276226	The molecule is a monoterpenoid that is octa-2,7-dienal substituted by a hydroxy group at position 3 and methyl groups at positions 3 and 7 respectively (the 3E-stereoisomer). It has been isolated form the leaves of Citrus hystrix. It has a role as a plant metabolite. It is a monoterpenoid and an enal.	N/A
52940203	The molecule is a hexosamine that is beta-L-idopyranose in which the hydroxy groups at positions 2 and 6 are replaced by acetamido groups It derives from a beta-L-idopyranose.	N/A
135398680	The molecule is a GDP-L-galactose in which the anomeric centre of the L-galactose fragment has alpha-configuration. It is a conjugate acid of a GDP-alpha-L-galactose(2-).	N/A
129011070	The molecule is a 17beta-hydroxy steroid that is testosterone bearing an additional hydroxy substituent at the 19alpha-position. It has a role as an androgen, a Daphnia magna metabolite and a human metabolite. It is a 3-oxo-5alpha-steroid, a 17beta-hydroxy steroid and a 19-hydroxy steroid. It derives from a testosterone. It derives from a hydride of an androstane.	N/A
152841	The molecule is an organic heterotetracyclic compound that is 5,11-dihydro-6H-[1]benzofuro[3,2-b]furo[3,2-g]chromen-6-one substituted by hydroxy groups at positions 4 and 8, methyl groups at positions 5, 5, 10 and 11, chloro group at position 9 and formyl group at position 7. Isolated from Chaetomium brasiliense it exhibits cytotoxic and antimalarial activity. It has a role as an antimalarial, an antineoplastic agent and a Chaetomium metabolite. It is an organic heterotetracyclic compound, a member of phenols, an organochlorine compound, an aldehyde and a delta-lactone.	N/A
5281757	The molecule is a hydroxyisoflavone that is daidzein attached to a beta-D-glucopyranosyl residue at position 6 via a glycosidic linkage. It is used in the treatment of alcohol dependency (antidipsotropic). It has a role as a plant metabolite. It is a hydroxyisoflavone, a monosaccharide derivative and a C-glycosyl compound. It derives from a daidzein.	N/A
53357352	The molecule is a hydroxy-cannabidiol that is cannabidiol in which one of the hydrogens at position 4 of the pentyl chain has been replaced by a hydroxy group. It is a metabolite of cannabidiol by human liver microsomes, produced particularly by CYP3A. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a secondary alcohol.	N/A
9986866	The molecule is a member of the class of depsidones that is the diacetate ester of 2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-one which is substituted by hydroxy groups at positions 5 and 8, a methoxy group at position 7, and by a 2,3-dihydroxy-5-methoxy-6-(methoxyacetyl)-4-oxo-4-methyl-1,4-dihydronaphtho[2,3-h]pyran-7-yl group at position 3. It has been isolated from Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is an acetate ester, an aromatic ether, a member of phenols, a methyl ester and a member of depsidones.	N/A
10430190	The molecule is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a methyl group at position 1, methoxy groups at positions 3, 4, 6 and 7 and a (2-aminoethyl)methyl group at position 9. Isolated from the culture broth of Penicillium sp. SPF-32629, it exhibits antibacterial activity. It has a role as an antibacterial agent and a Penicillium metabolite. It is a member of dibenzofurans, an aromatic ether and a secondary amino compound.	N/A
6918840	The molecule is a rebaudioside that is rebaudioside A in which the hydroxy group at position 2 of the beta-D-glucosyl ester moiety has been converted to the corresponding beta-D-glucoside. Found in minute quantities in the leaves of Stevia rebaudiana. It has a role as a sweetening agent. It is a tetracyclic diterpenoid, a rebaudioside and a sophoroside. It derives from a rebaudioside A, a rebaudioside E and a beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->3)]-beta-D-Glcp.	N/A
6419706	The molecule is an optically active form of gluconate having D-configuration. It has a role as a human metabolite. It is a conjugate base of a D-gluconic acid. It is an enantiomer of a L-gluconate.	N/A
11127621	The molecule is a ring assembly consisting of two 3-methylpyridine-2-carboxylic acid units joined by a 4,4'-linkage. It is a member of pyridines and a monocarboxylic acid.	N/A
16599	The molecule is an iminium salt composed of 4-{4-[4-(dimethylamino)phenyl]-4-(phenylamino)naphthalen-1-yl}-N,N-dimethylcyclohexa-2,5-dien-1-iminium and chloride ions in a 1:1 ratio. It binds to nucleic acids and can be used in standardised staining techniques suitable for automated cell-pattern recognition. It has a role as a histological dye and a fluorochrome. It is an iminium salt and an organic chloride salt. It contains an ethyl green(1+).	N/A
17756116	The molecule is a cyclic ketone, a methyl ester and an organic heterotricyclic compound. It has a role as a metabolite.	N/A
25246140	The molecule is a member of the class of lipid As that is lipid A in which the free OH group on the N-hydroxytetradecanoyl group is carrying a palimitoyl group. It has a role as a bacterial metabolite. It is a member of lipid As, a dodecanoate ester, a tetradecanoate ester and a hexadecanoate ester. It is a conjugate acid of a (KDO)2-(palmitoleoyl-myristoyl)-lipid A(6-).	N/A
99642563	The molecule is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of octanoic acid (caprylic acid) with the amino group of (2S)-hydroxyglycine. It derives from an octanoic acid. It is a conjugate acid of a N-octanoyl-(2S)-hydroxyglycinate.	N/A
136249538	The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of GDP-N-acetyl-alpha-D-perosamine; major species at pH 7.3. It is a conjugate base of a GDP-N-acetyl-alpha-D-perosamine.	N/A
126456491	The molecule is the ketoaldonic acid phosphate formed formally from L-erythronic acid by oxidation of the 3-hydroxy group to an oxo group and phosphorylation at the 1-hydroxy group. It derives from a L-erythronic acid. It is a conjugate acid of a (R)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate(3-). It is an enantiomer of a (S)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid.	N/A
7368	The molecule is a member of the class of (trifluoromethyl)benzenes that is toluene in which the methyl group has been replaced by trifluorine. It is a metabolite of trifluoromethylbenzene (TFMB). It has a role as a xenobiotic metabolite.	N/A
5282317	The molecule is a hydrate that is the hemihydrate form of mupirocin calcium. Used as an antibacterial drug for the treatment of skin infections. It has a role as an antibacterial drug and a protein synthesis inhibitor. It contains a mupirocin calcium.	N/A
7269401	The molecule is a muconate that is the dianion obtained by the deprotonation of both the carboxy groups of cis,trans-muconic acid. It has a role as a human xenobiotic metabolite. It is a muconate and a dicarboxylic acid dianion. It is a conjugate base of a cis,trans-muconic acid.	N/A
111804	The molecule is an arenesulfonic acid that is naphthalene-2,7-disulfonic acid carrying additional hydroxy and 2,4-dimethylphenyldiazenyl substituents at positions 3 and 4 respectively. The disodium salt is the biological stain 'orange G'. It is an arenesulfonic acid, a member of azobenzenes, a naphthol and a member of naphthols. It is a conjugate acid of a 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate.	N/A
17756750	The molecule is the (S)-enantiomer of dihydrocamalexic acid. It is a conjugate acid of a (S)-dihydrocamalexate. It is an enantiomer of a (R)-dihydrocamalexic acid.	N/A
6755	The molecule is a member of the class of 1,4-naphthoquinones that is 1,4-naphthoquinone which is substituted at position 2 by a hydroxy group. It is used as a nutritional supplement and for the treatment of hypoprothrombinemia. It has a role as a nutraceutical. It is a conjugate acid of a 2-hydroxy-1,4-naphthoquinone(1-).	N/A
121412669	The molecule is a member of the class of ureas that is urea in which one of the amino hydrogens is replaced by a carbamoyl group. It is a conjugate acid of a 1-carboxylatobiuret.	N/A
177447	The molecule is the stable isotope of sulfur with relative atomic mass 35.9990384 and nuclear spin 3/2. The most abundant (95.02 atom percent) isotope of naturally occurring sulfur.	N/A
9883933	The molecule is a monocarboxylic acid that is butanoic acid substituted by a cyclohexyl group at position 2 and a [(2-methylpropanoyloxy)methoxy]acetyl group at position 4. It has a role as a metabolite. It is a diester, a monocarboxylic acid and a beta-amino acid ester.	N/A
5479113	The molecule is a diterpenoid of the class of daphnane-type terpenes. Isolated from Trigonostemon reidioides, it exhibits cytotoxicity against various cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a benzoate ester, a diterpenoid, an ortho ester, an epoxide and a terpene lactone.	N/A
53326128	The molecule is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a tetracyclic diterpenoid, an abietane diterpenoid and a cyclic ether.	N/A
46242512	The molecule is a sesquiterpene lactone that is (3aS,4S,7aS,7bR)-3a,4,7,7a,7b-pentahydro-1-benzofuran-2(3H)-one substituted by a hydroxy group at position 7, a methyl group at position 5, a 2-hydroxypropanoyl group at position 6, an isopropyl group at position 3 and a trans-cinnamoyloxy group at position 7b. Isolated from the whole plants of Euphorbia decipiens, it exhibits inhibitory activity against prolyl endopeptidase (EC 3.4.21.26). It has a role as a metabolite and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a sesquiterpene lactone, a 1-benzofuran, a cinnamate ester, a cyclic ether, a secondary alcohol and a primary alcohol.	N/A
724	The molecule is a monophosphoglyceric acid having the phospho group at the 3-position. It is a monophosphoglyceric acid and a tetronic acid derivative. It derives from a glyceric acid. It is a conjugate acid of a 3-phosphoglycerate(2-) and a 3-phosphoglycerate(1-).	N/A
5312586	The molecule is a nonenenoic acid with the double bond at position 2. It is a conjugate acid of an (E)-non-2-enoate.	N/A
15381	The molecule is a tetrahydropyrrolidine that is 2,3,4,5-tetrahydropyrrolidine bearing a hydroxy substituent at position 1. It is a tetrahydropyrrolidine and a secondary alcohol.	N/A
3032615	The molecule is a thiouridine in which the oxygen replaced by sulfur is that at C-3. It is a thiouridine and a nucleoside analogue.	N/A
62348	The molecule is a member of the class of benzyl alcohols that is benzyl alcohol substituted by a methoxy group at position 3 and a hydroxy group at position 4 respectively. It is a member of phenols, a monomethoxybenzene and a member of benzyl alcohols.	N/A
6436630	The molecule is a 1-acyl-sn-glycerol that is the S-enantiomer of 1-monolinolein. It is a 1-monolinolein and a 1-acyl-sn-glycerol. It is an enantiomer of a 3-linoleoyl-sn-glycerol.	N/A
118429016	The molecule is a member of the class of pyrimidones that is 5,6-dihydropyrimidine-2,4(1H,3H)-dione substituted by a 1,5-dideoxy-D-ribityl group at position 6 and a (1E)-3-oxobut-1-en-2-yl group at position 5. It is an intermediate in the biosynthesis of vitamin B12. It has a role as a bacterial metabolite. It is a member of pyrimidones, a tetrol and a secondary amino compound.	N/A
529	The molecule is a monocarboxylic acid consisting of glycolic acid having a phospho group attached at the 2-position. It has a role as a human metabolite. It derives from a glycolic acid. It is a conjugate acid of a 2-phosphoglycolate(3-).	N/A
5460953	The molecule is an optically active form of phenylalaninate having D-configuration. It is a conjugate base of a D-phenylalanine. It is an enantiomer of a L-phenylalaninate.	N/A
86290129	The molecule is an omega-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of omega-hydroxy-15-methylhexadecanoic acid. The major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of an omega-hydroxy-15-methylhexadecanoic acid.	N/A
131708362	The molecule is a heparin octasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, beta-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose joined in sequence by alpha-(	N/A
91972264	The molecule is the conjugate base of ketomycolic acid type-3 (XIII). A class of mycolic acids characterized by the presence of two proximal cis-cyclopropyl groups and a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain. It is an organic molecular entity and a mycolate.	N/A
2746	The molecule is a member of the class of benzamides that is benzamide substituted by an amino group at position 4 and an (acetylamino)methyl group at position 2. It is a metabolite of the drug aminopyrine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of benzamides, a substituted aniline, a member of acetamides and a secondary carboxamide.	N/A
49852403	The molecule is the anionic form of a pentasaccharide derivative consisting of a D-glucuronic acid residue, two L-iduronic acid residues, a N-sulfated glucosamine residue and a N-sulfated glucosamine residue linked sequentially (1->4), (1->3), (1->4) and (1->4), with sulfate groups attached to the glucosamine residues. It is an organosulfate oxoanion and an oligosaccharide sulfate polyanion.	N/A
44558527	The molecule is a member of the class of dithiocarbamate salts that is the ammonium salt of ethylenebis(dithiocarbamic acid). A fungicide, algicide and bactericide used on various crops including on cotton, capsicums, onions and rice crops, it is considered to be a carcinogen, so is not licensed for use within the European Union. Mixing nabam with zinc sulfate affords the fungicide zineb. It has a role as an antifungal agrochemical. It is an ammonium salt and a member of dithiocarbamate salts. It contains an ethylenebis(dithiocarbamate).	N/A
10880539	The molecule is a carbohydrate sulfonate that is D-glucopyranose in which the hydroxy group at position 6 is replaced by a sulfo group. It derives from a D-glucopyranose.	N/A
101659112	The molecule is a benzoate ester, a member of monochlorobenzenes, a member of monofluorobenzenes and a thiadiazolopyridazine. It derives from a fluthiacet.	N/A
10884902	The molecule is a pyridoisoquinoline comprising emetam having hydroxy groups at the 6'- and 7'-positions and methoxy substituents at the 10- and 11-positions. It derives from a hydride of an emetan.	N/A
92136127	The molecule is a xanthene dye having two fluoro substituents at the 2- and 7-positions and a 2,4-dicarboxyethyl{2-[(2,4-difluorophenoxy)methoxy]phenyl}amino moiety at the 9-position. It has a role as a fluorochrome. It is a xanthene dye, a polyphenol, a dicarboxylic acid, an aromatic ether and an organofluorine compound. It derives from a fluorescein.	N/A
86289760	The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from 9-hydroxynonanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 9-hydroxynonanoic acid.	N/A
90659808	The molecule is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is docosanoyl. It has a role as a mouse metabolite. It derives from a docosanoic acid.	N/A
445675	The molecule is a UDP-N-acetyl-D-glucosamine in which the anomeric centre of the glucosamine fragment has alpha-configuration. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of an UDP-N-acetyl-alpha-D-glucosamine(2-).	N/A
12555	The molecule is a pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine which is substituted on the nitrogen at position 1 by a benzyl group and at position 3 by a 3-(dimethylamino)propyloxy group. It is a potent, competitive, preferential dopamine D2 receptor antagonist. It has a role as a dopaminergic antagonist, an antipsychotic agent and an antidepressant. It is a pyrazolopyridine, a tertiary amino compound and an aromatic ether.	N/A
65492	The molecule is a benzenedicarboxamide compound having N-(2,3-dihydroxypropyl)carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and an L-alanyl group at the 5-position. It has a role as a radioopaque medium. It is an organoiodine compound and a benzenedicarboxamide.	N/A
12416228	The molecule is a pyrrole carrying formyl and hydroxymethyl substituents at the 2- and 3-positions respectively. It is a member of pyrroles, an arenecarbaldehyde and a primary alcohol.	N/A
45380430	The molecule is an enamide obtained by formal condensation of the carboxy group of (2E)-2-{2-[({(E)-[(3E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino}oxy)methyl]phenyl}-3-methoxyprop-2-enoic acid with the amino group of methylamine. It is an enamide, an oxime O-ether, a member of monochlorobenzenes, an aromatic ether and a monocarboxylic acid amide.	N/A
60146	The molecule is a hydrochloride obtained by combining ent-tamsulosin with one molar equivalent of hydrochloric acid. It has a role as an antineoplastic agent and an alpha-adrenergic antagonist. It contains an ent-tamsulosin(1+). It is an enantiomer of a tamsulosin hydrochloride.	N/A
42647297	The molecule is a member of the class of pyrazolopyrimidines that is 1H-pyrazolo[3,4-b]pyrimidin-7-one which is substituted at positions 1, 2, and 5 by cyclopropyl, 3,5-difluorophenyl, and acetamidino groups, respectively, and in which the pyrrole ring is substituted at positions 3 and 4 by methyl and pyridin-3-yl groups, respectively. It is a potent, cell-permeable, reversible ATP-competitive inhibitor of ATP-dependent protein kinase C (PKC) activity. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. It is a pyridopyrimidine, a difluorobenzene, a member of acetamides, a member of cyclopropanes and a ring assembly.	N/A
91851320	The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->6) and (1->2) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-D-Glcp-(1->2)-D-Glcp.	N/A
160570	The molecule is a cannabinoid that is cyclohexene which is substituted by a methyl group at position 1, a 2,6-dihydroxy-4-pentylphenyl group at position 3, and a prop-1-en-2-yl group at position 4. It has a role as a plant metabolite. It is a member of resorcinols, an olefinic compound and a phytocannabinoid.	N/A
31284	The molecule is a fatty acid methyl ester of myristic acid. It has a role as a plant metabolite. It is a fatty acid methyl ester and a tetradecanoate ester.	N/A
18706098	The molecule is a dicarboxylic acid dianion resulting from removal of a proton from both carboxy groups of 4-hydroxy-4-methyl-2-oxoglutaric acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-hydroxy-4-methyl-2-oxoglutaric acid.	N/A
656501	The molecule is a CMP-sugar having N-glycoloyl-beta-neuraminic acid as the sugar component. It has a role as an Escherichia coli metabolite. It derives from a N-glycoloylneuraminic acid. It is a conjugate acid of a CMP-N-glycoloyl-beta-neuraminate(2-).	N/A
229455	The molecule is a steroid ester resulting from the formal condensation of the carboxy group of benzoic acid with the 17-hydroxy group of estrone. It has a role as a xenoestrogen, an environmental contaminant and a xenobiotic. It is a steroid ester, a 3-oxo-Delta(4) steroid and a member of benzoates. It derives from an estrone.	N/A
440187	The molecule is a cyclitol that is 4-amino-2,3-dihydroxycyclohexan-1-one in which one of the hydrogens attached to the nitrogen is replaced by a p-nitrophenyl group, and in which the hydrogen at position 5 is replaced by a hydroxymethyl group. It is a C-nitro compound, a cyclitol, a secondary alpha-hydroxy ketone and a primary amino compound.	N/A
5459902	The molecule is an organophosphate oxoanion that is the dianion of keto-L-tagatose 6-phosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a keto-L-tagatose 6-phosphate.	N/A
71728381	The molecule is a phosphatidylethanolamine 38:5 zwitterion obtained by transfer of a proton from the phosphate to the primary amino group of 1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion and a phosphatidylethanolamine 38:5 zwitterion.	N/A
5889665	The molecule is an enamide resulting from the formal condensation of (2E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)acrylic acid with the amino group of morpholine. It is an aromatic ether, a member of morpholines, an organochlorine compound, a tertiary carboxamide and an enamide.	N/A
91845411	The molecule is a branched amino octasaccharide consisting of a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-D-glucosamine residues connected by (2->3), (1->4), (1->3), (1->4), (1->3) and (1->4) linkages respectively, to the reducing-end and proximal N-acetyl-beta-D-glucosaminyl residues of which are also (1->3)-linked alpha-L-fucose residues. It has a role as an epitope. It is an amino octasaccharide and a glucosamine oligosaccharide.	N/A
5282362	The molecule is a member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 4. It has a role as a plant metabolite and an antihypertensive agent. It is a member of chalcones and a member of phenols. It derives from a trans-chalcone.	N/A
53785916	The molecule is an alkene that is octadec-1-ene substituted by a methyl group at position 17. Metabolite observed in cancer metabolism. It has a role as a human metabolite.	N/A
5283143	The molecule is a C20 hydroxy fatty acid having (5S)-, (8Z)-, (11Z)- and (14Z)-double bonds. It has a role as a metabolite. It is a icosanoid, a long-chain fatty acid, a hydroxy polyunsaturated fatty acid and a hydroxy fatty acid. It is a conjugate acid of a 5(S)-HETE(1-).	N/A
5283574	The molecule is a dihydroceramide in which the ceramide N-acyl group is specified as eicosanoyl. It has a role as a mouse metabolite. It is a N-acylsphinganine and a Cer(d40:0). It derives from an icosanoic acid.	N/A
126456448	The molecule is an aliphatic nitroso compound that is (methylsulfanyl)methane in which the methyl group has been replaced by a nitroso group. It has a role as a trypanocidal drug. It is a nitroso compound and an aliphatic nitroso compound.	N/A
644078	The molecule is a 1,2-diacyl-sn-glycerol in which both acyl groups are palmitoyl (hexadecanoyl). It is a 1,2-diacyl-sn-glycerol and a 1,2-dipalmitoylglycerol. It is an enantiomer of a 2,3-dipalmitoyl-sn-glycerol.	N/A
10255	The molecule is a D-proline derivative that is D-proline substituted at position 5 by a methyl group and at position 3 by a 1-carboxy-2-methylbut-3-en-2-yl group. It has a role as a metabolite. It is a D-proline derivative and a dicarboxylic acid.	N/A
70679051	The molecule is a sphingoid obtained by formal oxidation of the 3-hydroxy group of tetradecasphinganine. It is a conjugate base of a 3-dehydrotetradecasphinganine(1+).	N/A
86416	The molecule is a sulfonamide that is benzoic acid which is substituted at the 2-position by (4,6-dimethyl-5-oxo-1,3,5-triazin-2-yl)carbamoyl)sulfonyl group, and in which the hydrogen at position 5 of the 1,3,5-triazine moiety is replaced by a 2-(2,2,2-trifluoroethoxy)ethoxy group. It is a herbicide used for the post-emergent control of broad-leaved weeds in corn, cereals, and sugar cane. It has a role as a herbicide, an agrochemical and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a sulfonamide, a N-sulfonylurea, a member of 1,3,5-triazines, an aromatic ketone, an organofluorine compound, an ether and a member of benzoic acids.	N/A
54675783	The molecule is tetracycline in which the hydroxy group at position 5 and the methyl group at position 6 are replaced by hydrogen, and with a dimethylamino substituent and an (S)-(dimethylamino)moronic acid group at positions 7 and 9, respectively. A glycylcycline antibiotic, it has activity against a broad range of Gram-positive and Gram-negative bacteria, including tetracycline-resistant organisms. It is used for the intravenous treatment of complicated skin and skin structure infections caused by susceptible organisms. It has a role as an antibacterial drug. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone. It is a conjugate acid of a minocycline(1-).	N/A
129011078	The molecule is an organophosphate oxoanion that is the dianion of alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol.	N/A
5719	The molecule is a pyrazolopyridazine that is 1H-pyrazolo[3,4-b]pyridazine which is substituted at positions 1 and 3 by cyano group and N-methyl-N-oxo-2-phenylpropanamido groups, respectively. It is a potent, cell permeable, metabolically stable and selective inhibitor of the deacetylase SIRT1. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a pyrazolopyridazine, a nitrile and a monocarboxylic acid amide.	N/A
42640845	The molecule is a 15-membered cyclodepsipeptide isolated from the culture broth of Penicillium sp. It exhibits significant immunosuppressive effect on T-cell activiation. It has a role as an immunosuppressive agent and a Penicillium metabolite. It is a cyclodepsipeptide and a macrocycle.	N/A
3946848	The molecule is zwitterionic form of guanidinoacetic acid having an anionic carboxy group and a protonated imino nitrogen. It is a tautomer of a guanidinoacetic acid.	N/A
65509	The molecule is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogen at position 3 has been replaced by an acetamido group. It is a monohydroxybenzoic acid and a N-acetylarylamine. It derives from a 3-amino-4-hydroxybenzoic acid. It is a conjugate acid of a 4-acetamidosalicylate.	N/A
637497	The molecule is a butane-1,3-diol of R-configuration. It is an enantiomer of a (S)-butane-1,3-diol. It derives from a hydride of a butane.	N/A
25158705	The molecule is an indolecarboxamide obtained by the formal condensation of the carboxy group of (3-phenyl-4-oxo-4H-pyridin-3-yl)carboxylic acid with the amino group of 2-amino-3-methylbutanoic acid. It has been isolated from Aspergillus niger and has been shown to exhibit inhibitory activity against aspartate protease. It has a role as an aspartate protease inhibitor and an Aspergillus metabolite. It is an indolecarboxamide, a dicarboxylic acid monoamide, a member of pyridones and a monocarboxylic acid.	N/A
129626654	The molecule is an octadecanoid that is 12,13-epoxy-(9Z)-octadecenoic acid carrying an additional hydroxy substituent at position 18. It is an omega-hydroxy fatty acid, an epoxy fatty acid and an octadecanoid. It derives from a linoleic acid. It is a conjugate acid of a 9,10-epoxy-18-hydroxy-(12Z)-octadecenoate.	N/A
14396856	The molecule is a pentacyclic triterpenoid that is olean-18-ene substituted by a carboxy group at position 28 and a hydroxy group at position 30. It has been isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an oleanane.	N/A
1483	The molecule is a member of the class of dibromobenzenes that is 1,3,5-tribromobenzene substituted by a hydroxy group at position 2. It is a member of dibromobenzenes and a member of phenols. It derives from a 1,3,5-tribromobenzene.	N/A
135398598	The molecule is a 2'-deoxyribonucleoside 5'-triphosphate(4-) arising from deprotonation of the triphosphate OH groups of 2'-deoxyguanosine 5'-triphosphate (dGTP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dGTP(3-).	N/A
132472333	The molecule is an hydroxy polyunsaturated fatty acid anion that is the conjugate base of (7E,9E,11Z,14Z,16E,19Z)-18,17-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy polyunsaturated fatty acid anion, a long-chain fatty acid anion and an omega-hydroxy fatty acid anion. It is a conjugate base of a (7E,9E,11Z,14Z,16E,19Z)-18,17-dihydroxydocosahexaenoic acid.	N/A
4044	The molecule is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 2,6-dimethylphenyl group. A non-steroidal anti-inflammatory drug, the dihydrate form of the mesylate salt is used for the treatment of musculoskeletal disorders including osteoarthritis, rheumatoid arthritis, gout, bursitis and tendinitis. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an analgesic, a non-steroidal anti-inflammatory drug, an antipyretic, a gout suppressant and a drug allergen. It is a conjugate acid of a mesylantinol(1-).	N/A
139036279	The molecule is a tripeptide composed of L-serine, L-tryptophan and L-lysine joined in sequence by peptide linkages. It derives from a L-serine, a L-tryptophan and a L-lysine.	N/A
24821	The molecule is a hydrate that is the hexahydrate form of cobalt nitrate. It is a hydrate, a cobalt coordination entity and an inorganic nitrate salt. It contains a cobalt nitrate.	N/A
2733768	The molecule is a bile acid taurine conjugate derived from deoxycholic acid. It has a role as a mouse metabolite and a human metabolite. It derives from a deoxycholic acid. It is a conjugate acid of a taurodeoxycholate.	N/A
122391230	The molecule is a steroid saponin that consists of (25R)-5alpha-spirostan-3beta-ol attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-[beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranosyl residue at position 25 via a glycosidic linkage. Isolated from Brunfelsia grandiflora, it exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It is a steroid saponin, a tetrasaccharide derivative and a spiroketal. It derives from a hydride of a (25R)-5alpha-spirostan.	N/A
7099940	The molecule is a beta-D-glucoside resulting from the formal condensation of the phenolic group of salicylic acid with the anomeric hydroxy group of beta-D-glucose. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antifungal agent, a plant metabolite and an anti-inflammatory agent. It is a member of salicylic acids, a monosaccharide derivative and a beta-D-glucoside. It derives from a salicylic acid.	N/A
122391229	The molecule is a cycloalkene consisting of cyclopentene having a 2-methylidene substituent at the 1-position. It is a cycloalkene and an olefinic compound.	N/A
25228911	The molecule is a glycophytoceramide having a 6-deoxy-6-benzamido-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It derives from a phytosphingosine.	N/A
6540644	The molecule is a galactosylceramide sulfate in which the sulfo group is located at position 3 and the ceramide N-acyl group is specified as alpha-L-galactosyl. It is a galactosylceramide sulfate and a monosaccharide sulfate.	N/A
6323266	The molecule is a pyrimidone that is uracil which is substituted at position 5 by a chloro group and at position 6 by a 1,2,4-triazol-1-ylmethyl group. It is an antineoplastic agent that acts as an inhibitor of thymidine phosphorylase, an enzyme involved in the metabolic process of thymidine. It has a role as an antineoplastic agent, an EC 2.4.2.4 (thymidine phosphorylase) inhibitor, an aryl hydrocarbon receptor antagonist and an antimetabolite. It is a pyrimidone, a member of triazoles and an organochlorine compound. It derives from a uracil. It is a conjugate base of a tipiracil(1+).	N/A
86290193	The molecule is an organophosphate oxoanion that is the dianion of lysidine 5'-monophosphate arising from deprotonation of phosphate and protonation of amino and guanidino groups; major species at pH 7.3. It is a conjugate base of a lysidine 5'-monophosphate.	N/A
10519101	The molecule is a 4-hydroxy-3-methyl-7-phenyl-2,5,6-trimethyl-1-oxo-1-lambda(5)-azaspiro[4.5]decan-7-one that has 3S,4R,5R,6S stereochemistry (the most common isomer). It has a role as an anticonvulsant, an anxiolytic drug, a GABA modulator, a neuroprotective agent and a metabolite.	N/A
14136881	The molecule is a pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by hydroxy groups at positions 3 and 23 respectively (the 3beta,12alpha stereoisomer). It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an ursane.	N/A
50994221	The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-7,23-diene substituted by a beta-hydroxy group at position 3 and a methoxy group at position 25. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is an ether, a tirucallane triterpenoid and a secondary alcohol.	N/A
86289202	The molecule is a 2-monolysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of trioleoyl 2-monolysocardiolipin; major species at pH 7.3. It is a conjugate base of a trioleoyl 2-monolysocardiolipin.	N/A
24779053	The molecule is a phosphatidylcholine 42:6 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a phosphatidylcholine 42:6 and a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl phospholipid. It derives from an icosanoic acid.	N/A
71296218	The molecule is a ceramide 1-phosphate(2-) in which the ceramide N-acyl group is specified as icosanoyl. It is a conjugate base of a N-eicosanoylsphingosine 1-phosphate.	N/A
18942842	The molecule is a C4-dicarboxylate resuting from deprotonation of both carboxy groups of 2-hydroxy-4-oxobutanedioic acid. It derives from a succinate(2-). It is a conjugate base of a 2-hydroxy-4-oxobutanedioic acid.	N/A
50909832	The molecule is an organophosphate oxoanion that is the conjugate base of fructoselysine 6-phosphate having anionic carboxy and phosphate groups and protonated amino groups; major species at pH 7.3. It is a conjugate base of a fructoselysine 6-phosphate.	N/A
151021	The molecule is an N-acyl-L-tyrosine that is L-tyrosine in which one of the hydrogens of the amino group has been replaced by a benzoyl group. It is a N-acyl-L-tyrosine and a 2-(benzoylamino)-3-phenylpropanoic acid. It is a conjugate acid of a N-benzoyl-L-tyrosinate.	N/A
1864	The molecule is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen atom is replaced by a 2-(5-hydroxy-1H-indol-3-yl)ethyl group while the other is replaced by a methyl group. It is a serotonergic agonist used as a recreational drug. It has a role as a xenobiotic, an environmental contaminant, a psychotropic drug and a serotonergic agonist. It is a member of acetamides and a member of tryptamines. It derives from a N-methyltryptamine.	N/A
97165	The molecule is an aldonolactone obtained by cyclocondensation of the carboxy group and the 4-hydroxy group of D-lyxonic acid. It has a role as a plant metabolite. It derives from a D-lyxonic acid.	N/A
2140	The molecule is a benzoic acid compound having iodo substituents at the 2-, 4- and 6-positions and acetamido substituents at the 3- and 5-positions. It has a role as a radioopaque medium. It is a member of benzoic acids and an organoiodine compound. It is a conjugate acid of an amidotrizoic acid anion.	N/A
10988200	The molecule is a tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and a keto group is located at position 11. It has a role as a metabolite. It is a sesquiterpenoid, a carbotricyclic compound, a 5-oxo monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a pentalenene. It is a conjugate acid of a 1-deoxypentalenate.	N/A
134692044	The molecule is a branched heptasaccharide consisting of seven D-mannose residues connected by alpha(1->2) linkages, with the two residues at the reducing end being linked alpha(1->6).	N/A
54728953	The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a hydroxy group at position 4, a methoxy group at position 3 and a (2E)-3-methyl-9-phenylnon-2-en-1-yl group at position 6. It has been isolated from the marine sponge of the genus Plakortis. It has a role as an animal metabolite. It is a member of 2-pyranones, an ether and a member of phenols.	N/A
70697843	The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one which is substituted at positions 3 and 8 by vinyl and methoxy groups, respectively (the 3R,3aS,8S stereoisomer). Isolated from the endophytic fungus Microdiplodia species, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a cyclic ketone, an enol, an enone and an ether.	N/A
439840	The molecule is the 1-O-phospho derivative of D-arabinitol. It is a member of arabinitols and a monosaccharide 1-phosphate. It derives from a D-arabinitol. It is a conjugate acid of a D-arabinitol 1-phosphate(2-).	N/A
441100	The molecule is a dTDP-sugar having 4-dehydro-2,6-dideoxy-alpha-D-glucose as the sugar component. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-4-dehydro-2,6-dideoxy-alpha-D-glucose(2-).	N/A
11954060	The molecule is an epoxy(hydroxy)icosatetraenoic acid consisting of (6E,8Z,10E,14Z)-icosatetraenoic acid having the epoxide group across positions 7-8 and the hydroxy substituent located at position 12. It is an epoxy(hydroxy)icosatetraenoic acid and a secondary allylic alcohol. It is a conjugate acid of a (7S,8S)-epoxy-(12R)-hydroxy-(5Z,9E,11Z,14Z)-icosatetraenoate.	N/A
138787	The molecule is a diketone that is hexane-2,5-diyldiol in which the hydrogens of the terminal methyl groups are replaced by ethyl groups and the two terminal methylene hydrogens are replaced by ethylidene groups. It has a role as a human blood serum metabolite and a human xenobiotic metabolite. It is a terminal acetylenic compound, a diol and a diketone.	N/A
25201352	The molecule is a ketoaldonate and a member of butyrates. It derives from a butyrate. It is a conjugate base of a (R)-2,4-dihydroxy-3-oxobutanoic acid.	N/A
24778900	The molecule is a phosphatidylcholine 40:6 in which the acyl groups specified at positions 1 and 2 are (11Z)-octadecenoyl and (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl respectively. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid and a cis-vaccenic acid.	N/A
24892784	The molecule is a polyunsaturated fatty acid phosphate that is (2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoic acid carrying an O-phospho group at position 10. It is an epoxide, a polyunsaturated fatty acid, a fatty acid phosphate, an olefinic phosphate and a methyl ester.	N/A
72551583	The molecule is an oxo fatty acid that is arachidonic acid bearing an oxo substituent at position 20. It is an oxo fatty acid, an icosanoid, a long-chain fatty acid and a polyunsaturated fatty acid. It is a conjugate acid of a 20-oxoarachidonate.	N/A
5288473	The molecule is a monosaccharide sulfate that is D-galactopyranose carrying a single sulfo substituent at position 3. It derives from a D-galactopyranose.	N/A
86289391	The molecule is a precorrin carboxylic acid anion that is the tetraanionic form of hydrogenobyrinic acid a,c-diamide. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a hydrogenobyrinic acid a,c-diamide(2-).	N/A
439343	The molecule is a D-fructofuranuronic acid with a beta-configuration at the anomeric center. It has a role as a bacterial xenobiotic metabolite. It derives from a beta-D-fructofuranose. It is a conjugate acid of a beta-D-fructuronate.	N/A
75	The molecule is an omega-aminoaldehyde that is butanal in which one of the hydrogens of the terminal methyl group has been replaced by an amino group. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an omega-aminoaldehyde and an aminobutanal. It is a conjugate base of a 3-ammoniopropanal.	N/A
86289571	The molecule is a 2-acyl-1-alkyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and acetyl respectively. It derives from an acetic acid. It is a tautomer of a 1-hexadecyl-2-acetyl-sn-glycero-3-phosphoethanolamine zwitterion.	N/A
65832	The molecule is a tertiary amino compound that is 3,4-dimethoxyphenylethylamine in which the hydrogens attached to the nitrogen are replaced by a methyl group and a 4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl group. It is a tertiary amino compound, an aromatic ether, a polyether and a nitrile.	N/A
42604344	The molecule is a lignan that is tetrahydro-1H,3H-furo[3,4-c]furan substituted by hydroxy groups at positions 4 and 7 and a methoxy group at position 5 respectively (the 3R,4R,7S stereoisomer). It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol and a member of guaiacols.	N/A
115255	The molecule is a steroid glucosiduronic acid that is the 3-beta-D-glucuronide of estrone. It has a role as a metabolite. It is a beta-D-glucosiduronic acid, a 17-oxo steroid and a steroid glucosiduronic acid. It derives from an estrone. It is a conjugate acid of an estrone 3-O-(beta-D-glucuronide)(1-).	N/A
5280647	The molecule is a hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 6, 7, 3' and 4' respectively. It has a role as an antioxidant, an antiviral agent and a plant metabolite. It is a member of flavonols and a hexahydroxyflavone. It derives from a quercetin.	N/A
440933	The molecule is a methyl ketone that is acetone in which one of the hydrogens is replaced by a 1-methylpyrrolidin-2-yl group (the R-enantiomer). It is a N-alkylpyrrolidine, a methyl ketone and a tertiary amino compound.	N/A
24892748	The molecule is a polyprenyl glycosyl phosphate consisting of N-acetyl-alpha-D-glucosamine attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of a N-acetyl-alpha-D-glucosaminyl trans,octacis-decaprenyl phosphate(2-).	N/A
11902903	The molecule is a tripeptide composed of one L-alanine and two L-proline units joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine and a L-proline. It is a tautomer of an Ala-Pro-Gly zwitterion.	N/A
86289347	The molecule is a cyclodepsipeptide consisting of a 13-membered macrocycle linked to a C-terminal ethyl group via an amide bond. It is isolated from the marine sponge Pseudoceratina and exhibits potent antitumour activity against both human and murine tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide, an organochlorine compound and a macrocycle.	N/A
25201298	The molecule is a flavonoid oxoanion that is a dianionic form of 3,8'-biflaviolin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3,8'-biflaviolin 2,2'-diolate.	N/A
6921820	The molecule is an organic cation obtained by protonation of the secondary amino function of (R)-tetrahydropapaverine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-tetrahydropapaverine.	N/A
51042408	The molecule is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 4, a 2-hydroxy-2-methyl-14-phenyltetradecyl group at position 5 and a methyl group at position 5 (the 4S,5S stereoisomer). It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a butan-4-olide and a diol.	N/A
56927828	The molecule is a monoterpenyl phosphate that is the O-diphospho derivative of (-)-bornyl alcohol. It is a monoterpenyl phosphate and a member of bornanes. It derives from a (-)-bornyl alcohol. It is a conjugate acid of a (-)-bornyl diphosphate(3-). It is an enantiomer of a (+)-bornyl diphosphate.	N/A
25201568	The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of oleandomycin 2'-phosphate; major species at pH 7.3. It is a conjugate base of an oleandomycin 2'-phosphate.	N/A
44224022	The molecule is a 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 3 and 5. It has a role as a Saccharomyces cerevisiae metabolite.	N/A
135543537	The molecule is a pyrazolone, a member of the class of pyrazoles and a pyrazole pesticide. It has a role as a herbicide. It derives from a hydride of a 1H-pyrazole.	N/A
90659804	The molecule is an alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide in which the ceramide N-acyl group is specified as (15Z)-tetracosenoyl. It has a role as a human blood serum metabolite.	N/A
5282241	The molecule is the dihydrate form of cefuteban. A third-generation cephalosporin antibiotic with a [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino substituent at the 7 position of the cephem skeleton, it is used for treatment of urinary-tract and respiratory-tract infections. It has a role as an antibacterial drug. It is a cephalosporin and a hydrate. It contains a cefuteban.	N/A
11741854	The molecule is a scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an organic heteropentacyclic compound, a secondary alcohol, a scalarane sesterterpenoid, a terpene lactone and a diol.	N/A
10931	The molecule is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which the hydrogen at position 3 is substituted by a methyl group. It derives from an acrylic acid. It is a conjugate acid of a methacrylate.	N/A
448751	The molecule is a primary ammonium ion that is the conjugate acid of 2-phenylethanamine; major species at pH 7.3. It is a conjugate acid of a 2-phenylethanamine.	N/A
5464097	The molecule is a dipeptide that is the active metabolite of ramipril. An angiotensin-converting enzyme (ACE) inhibitor, used to treat high blood pressure and congestive heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a drug metabolite, a cardioprotective agent, a matrix metalloproteinase inhibitor and a bradykinin receptor B2 agonist. It is a cyclopentapyrrole, an azabicycloalkane, a dipeptide and a dicarboxylic acid.	N/A
122368872	The molecule is a docosanoid that is (14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which a cysteinylglycinyl group is attached at position 13R via a sulfide linkage. An intermediate of specialised proresolving mediators It has a role as a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a docosanoid, an organic sulfide, a secondary alcohol, a dipeptide and a dicarboxylic acid. It is a conjugate acid of a (13R)-S-glycinylcysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(1-).	N/A
22824517	The molecule is a member of the class of carbapenems that is (5R,6R)-3-{[(E)-2-aminoethenyl]sulfanyl}-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid in which the two stereocentres at positions 3 and 6 both have R-configuration. It is a conjugate acid of an erythromycin(1-).	N/A
152639	The molecule is an anthracycline antibiotic that is aklavinone having a 2-deoxy-alpha-L-fucosyl-(1->4)-2-deoxy-alpha-L-rhodosaminyl moiety attached at position 4. It has a role as a metabolite. It is an aminoglycoside, an anthracycline, a deoxy hexoside, a monosaccharide derivative, a member of tetracenequinones, a methyl ester and a member of p-quinones. It derives from an aklavinone. It is a tautomer of a 2-deoxy-alpha-L-fucosylaclacinomycin S zwitterion.	N/A
5459832	The molecule is a ketoaldonic acid that is D-gluconic acid in which the hydroxy group at position 2 has been oxidised to a keto group. It has a role as a bacterial metabolite. It derives from a D-gluconic acid. It is a conjugate acid of a 3-dehydro-2-deoxy-D-gluconate.	N/A
91758	The molecule is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a 5-oxo-1,3-thiazol-2(3H)-ylmethanethiol.	N/A
86289164	The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoic acid.	N/A
71297458	The molecule is an amino nonasaccharide consisting of a D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->6)-linkage. It is an amino nonasaccharide and a glucosamine oligosaccharide.	N/A
9860333	The molecule is a member of the class of anthracenones that is 3,4-tetrahydroanthracen-1(2H)-one which is substituted by hydroxy groups at positions 2, 3, 6, 8, and 9, and a methyl group at position 3. It is an anthracenone, a member of phenols, a cyclic ketone and an aromatic ketone. It is a conjugate acid of a 2,3,4,6,8,9-hexahydroxy-3-methylanthracen-1(2H)-one(1-).	N/A
135563725	The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of (16R)-deshydroxymethyl-stemmadenine. It is a conjugate acid of a (16R)-deshydroxymethyl-stemmadenine.	N/A
135885207	The molecule is an anionic C5 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinolinium substituents at either end. It has a role as a fluorochrome.	N/A
5961	The molecule is an optically active form of glutamine having L-configuration. It has a role as a nutraceutical, a micronutrient, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a plant metabolite. It is a glutamine family amino acid, a proteinogenic amino acid, a glutamine and a L-alpha-amino acid. It is a conjugate base of a L-glutaminium. It is a conjugate acid of a L-glutaminate. It is an enantiomer of a D-glutamine. It is a tautomer of a L-glutamine zwitterion.	N/A
35023177	The molecule is a prostaglandins Falpha that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It is the 9beta-hydroxy epimer of prostaglandin F2alpha. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin F2beta(1-).	N/A
72551431	The molecule is a tirucallane triterpenoid found in Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a cyclic terpene ketone, an epoxide, a methyl ester, a tirucallane triterpenoid and a butenolide.	N/A
14187216	The molecule is a bromoamino acid that is L-tyrosine carrying a bromo- substituent at position C-3 of the benzyl group. It has a role as an antithyroid drug and a human xenobiotic metabolite. It is a bromoamino acid, a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a 3-bromo-L-tyrosine zwitterion.	N/A
25775004	The molecule is a sesquiterpenoid that is 3,4-dihydro-2H-1-benzopyran-2-carboxylic acid substituted by a hydroxy group at position 4, a hydroxymethyl group at position 3 and a 4-methylpentyl group at position 5. An Aspergillus metabolite isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a sesquiterpenoid, a member of phenols, a member of benzoic acids, a member of cyclohexenols and a secondary alcohol.	N/A
45266920	The molecule is the anion resulting from the removal of a proton from the carboxylic acid group of loracarbef. It is a conjugate base of a loracarbef.	N/A
72715788	The molecule is an organic cation obtained by deprotonation of the carboxy group and protonation of the two amino functions of vancomycin aglycone; major species at pH 7.3.	N/A
70679195	The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.	N/A
11764616	The molecule is a 2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate that has (S)-configuration. It is a selective blocker of S-type Ca(2+) channels. It has a role as a calcium channel blocker. It is an enantiomer of a (R)-efonidipine.	N/A
11136668	The molecule is a cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. A16619. It exhibits potent antitumour activity against human colon carcinoma tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide, a member of pyridines and a member of benzenes.	N/A
72193770	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-CoA(4-).	N/A
23615192	The molecule is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2-oxoadipic acid; major structure at pH 7.3. It derives from an adipate(2-). It is a conjugate base of a 2-oxoadipic acid.	N/A
132282450	The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#22, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#22.	N/A
51520704	The molecule is a marmesin with S-configuration. It has a role as a plant metabolite, a rat metabolite and a xenobiotic metabolite. It is an enantiomer of a (+)-marmesin.	N/A
56955928	The molecule is a meroterpenoid produced by Aspergillus nidulans. It has a pentacyclic structure which incorporates three lactone functionalities and a spiro union.	N/A
9912721	The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of sulindac with the hydroxy group of 4-(nitrooxy)butanol. A selective cyclooxygenase 2 inhibitor, it was used from 1999 to 2004 for the treatment of ostoarthritis, but was withdrawn following concerns about an associated increased risk of heart attack and stroke. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug, an antineoplastic agent, a non-narcotic analgesic and a prodrug. It is a sulfoxide, a carboxylic ester, an organofluorine compound and a C-nitro compound. It derives from a sulindac.	N/A
5880	The molecule is an androstanoid that is 5alpha-androstane having a hydroxy substituent at the 3beta-position and an oxo group at the 17-position. It has a role as an androgen and a human metabolite. It is a 17-oxo steroid, a 3beta-hydroxy steroid and an androstanoid. It derives from a 5alpha-androstane.	N/A
86289611	The molecule is a glycosyloxyflavone that is vitexin substituted at position 2'' on the glucosyl ring by a alpha-L-rhamnosyl residue. It has a role as a plant metabolite. It is a C-glycosyl compound, a trihydroxyflavone, a glycosyloxyflavone and a disaccharide derivative. It derives from a vitexin. It is a conjugate acid of a vitexin 2''-O-alpha-L-rhamnoside(1-).	N/A
25085695	The molecule is the stable isotope of arsenic with relative atomic mass 38.960383, 100 atom percent natural abundance and nuclear spin 3/2.	N/A
5289352	The molecule is an amino trisaccharide that consists of N-acetyl-beta-D-glucosamine having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an oligosaccharide sulfate and an amino trisaccharide.	N/A
70697809	The molecule is an organic heterotetracyclic compound found in Kadsura philippinensis. A homolignan that has been found to exhibit mild cytotoxicity against human KB and Hela tumor cells. It has a role as a plant metabolite. It is an acetate ester, a benzoate ester, a cyclic acetal, an organic heterotetracyclic compound, a polyketide and a methyl ester.	N/A
145944410	The molecule is an iminium ion obtained by selective protonation at position 4 of indole-3-ethylidene-2,3-dihydro-1H-pyrazin-1-ol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of an indole-3-ethylidene-2,3-dihydro-1H-pyrazin-1-ol(1-).	N/A
5281081	The molecule is a nitrile that is acrylonitrile in which the hydrogens at position 3 have been replaced by a 2-nitrophenyl group and a (diethylamino)carbonyl group. It is a selective inhibitor of monoamine oxidase A. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor, an antidepressant and an analgesic. It is a nitrile, a tertiary carboxamide and a member of 2-nitrophenols.	N/A
7948	The molecule is a methylcatechol carrying methyl and hydroxy substituents at positions 3 and 5 respectively. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples. It has a role as a bacterial xenobiotic metabolite.	N/A
53356689	The molecule is the conjugate base of hydroxypolyoxalate; major species at pH 7.3. It is a conjugate base of a hydroxypolyoxalic acid.	N/A
40152782	The molecule is an ammonium ion resulting from the protonation of the primary amino group of N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide. The major species at pH 7.3. It is a conjugate acid of a N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide.	N/A
457954	The molecule is a 1,3-thiazole that is 5-carbamoyl-1,3-thiazole in which the hydrogen at position 2 has been replaced by a 4,5-dideoxy-beta-D-ribofuranos-5-yl group. It is an antagonist used in the treatment of type II diabetes. It has a role as a hypoglycemic agent, an EC 4.1.1.19 (glucose-fructose phosphorylase) inhibitor and an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It is a member of 1,3-thiazoles and a monosaccharide derivative.	N/A
11831045	The molecule is a sesquiterpenoid that is 2,3,3a,4,5,6,7,8-octahydronaphthalene which is substituted at positions 1, 4, and 7 by propan-2-yl, hydroxy, and methyl groups, respectively (the 1S,3aR,4S,7R,8S-diastereoisomer). It is a sesquiterpenoid, a secondary alcohol and a member of octahydronaphthalenes.	N/A
16684434	The molecule is an organic sodium salt having thioxanthenate as the counterion. It has a role as an antisyphilitic drug. It contains a thioxanthenate.	N/A
71627215	The molecule is a member of the class of isoindoles that is 5-(2-amino-4-oxopyrrolidin-1-yl)-1H-isoindole-2,4(3H)-dione substituted at position 3 by a (3-hydroxy-4-methoxyphenyl)-1,3-dioxoalan-2-ylidene group. It is an antibiotic isolated from the fermentation broth of Penicillium sp. SPF-32629 and exhibits potent antifungal activity against the pathogenic fungal strain Candida albicans TIMM1768. It has a role as an antimicrobial agent, an antibacterial agent and an antifungal agent. It is a member of isoindoles, a pyrrolidinone, an enone, an aromatic ether, an enol, a gamma-lactam and a member of pyrrolidin-2-ones.	N/A
638011	The molecule is an enal that is 3,7-dimethyloctanal with unsaturation at positions C-2 and C-6. It has been isolated from the essential oils of plant species like lemon. It has a role as an apoptosis inducer and a plant metabolite. It is an enal and a monoterpenoid.	N/A
121596230	The molecule is a steroid sulfate oxoanion obtained by deprotonation of the sulfo groups of 4-androstene-3beta,17beta-diol disulfate. It is a conjugate base of a 4-androstene-3beta,17beta-diol disulfate.	N/A
1826	The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a 5-hydroxyindol-3-yl group. It has a role as a plant hormone, a human metabolite, a plant metabolite and a mouse metabolite. It is a monocarboxylic acid and a member of hydroxyindoles. It derives from an acetic acid. It is a conjugate acid of a (5-hydroxyindol-3-yl)acetate.	N/A
52923754	The molecule is a phosphatidylcholine O-36:2 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (11Z,14Z)-eicosadienoyl respectively. It is a phosphatidylcholine O-36:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an (11Z,14Z)-icosadienoic acid.	N/A
21895630	The molecule is 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. It is a conjugate base of a geranic acid.	N/A
636405	The molecule is a second-generation cephalosporin antibiotic having [(1H-1,2,3-triazol-4-ylsulfanyl)methyl]thio and 3-(1,3-dihydro-2H-pyrido[3,2,1-ij]quinolin-6-yl)acetamido side-groups located respectively at positions 3 and 7beta of the cephem skeleton. An antibiotic with broad spectrum activity against both Gram-positive and Gram-negative bacteria, it is used for treatment of acute and chronic infections including urinary tract infections, pneumonia and infections of the skin and of the intestine. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative, a beta-lactam antibiotic allergen and a member of pyrroles.	N/A
40572166	The molecule is a 2-hydroxy-3-methylpentanoate in which the stereocentres at positions 2 and 3 both have S-configuration. It is a (2S)-2-hydroxy fatty acid anion and a 2-hydroxy-3-methylpentanoate. It is a conjugate base of a (2S,3S)-2-hydroxy-3-methylpentanoic acid.	N/A
21520	The molecule is a naphthalenesulfonic acid that is naphthalene-1,3-disulfonic acid carrying additional hydroxy and (phenyldiazenyl)phenyldiazenyl substituents at positions 7 and 8 respectively. The disodium salt is the biological stain 'acid red 7'. It is an azo compound, a naphthalenesulfonic acid and a member of naphthols. It is a conjugate acid of a 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonate.	N/A
7541	The molecule is the monoaminotoluene derivative of 2,4-dichloro-1,3,5-triazine. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a diamino-1,3,5-triazine and a chloro-1,3,5-triazine. It derives from a 2,4-dichloro-1,3,5-triazine and a N-phenylaminotoluene.	N/A
72193679	The molecule is a glycosyloxyflavone that is apigenin substituted by a 6-O-beta-D-arabinopyranosyl-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a dihydroxyflavone, a disaccharide derivative, a glycosyloxyflavone and a C-glycosyl compound. It derives from an apigenin.	N/A
931	The molecule is a mancude carbobicyclic parent consisting of a cycloheptatriene and cyclopentadiene rings. It has a role as a plant metabolite and a volatile oil component. It is an ortho-fused bicyclic arene, a member of azulenes and a mancude carbobicyclic parent.	N/A
91666449	The molecule is a monocarboxylic acid that is (9Z)-octadec-9-enoic (elaidic) acid substituted at position 12 by a phosphonooxy group. It has a role as a human metabolite. It is a monocarboxylic acid and a monoalkyl phosphate. It is a conjugate acid of a (9Z)-12-(phosphonatooxy)octadecenoate.	N/A
29036	The molecule is a norterpene that is an acyclic saturated hydrocarbon derived from phytane by loss of its C-16 terminal methyl group. It has a role as a biomarker and an immunological adjuvant. It is a norterpene and a long-chain alkane.	N/A
135453893	The molecule is a naphtho-gamma-pyrone that is 2,3-dihydro-4H-naphtho[2,3-b]pyran-4-one substituted by a hydroxy group at position 9 and methyl groups at positions 2 and 8. It is isolated from Chaetomium globosum and exhibits antifungal and cytotoxic activities. It has a role as an antifungal agent, a Chaetomium metabolite and an antineoplastic agent. It is a naphtho-gamma-pyrone, a member of phenols and a biaryl.	N/A
131801228	The molecule is an organophosphate oxoanion obtained by global deprotonation of the phosphate and diphosphate functions of 4-O-({poly[1-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is an organophosphate oxoanion and a polyanionic polymer.	N/A
70698273	The molecule is an abietane diterpenoid that is ferruginol which has been substituted by a beta-hydroxy group at position 6. It has a role as a plant metabolite. It is an abietane diterpenoid, a carbotricyclic compound and a meroterpenoid. It derives from a ferruginol.	N/A
10509108	The molecule is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as a metabolite, an actin polymerisation inhibitor and an antineoplastic agent. It is a cyclodepsipeptide, a macrocycle, an organobromine compound and a secondary alcohol.	N/A
10932278	The molecule is a macrocycle that is a lactone obtained by cyclocondensation of the carboxy group of (Z)-hex-2-enoic acid with the hydroxy group of 5-hydroxy-cyclohex-2-en-1-one. It is isolated from the sponge Ulosa and exhibits antifungal and antimicrobial activity. It has a role as a metabolite, an antimicrobial agent and an antifungal agent. It is a macrocycle, a gamma-lactone and a delta-lactone.	N/A
7573	The molecule is an N-substituted diamine that is 1,4-phenylenediamine in which one hydrogen from each amino group is replaced by a methyl and a phenyl group respectively. It has a role as an antioxidant. It is a secondary amino compound and a N-substituted diamine. It derives from a p-aminodiphenylamine.	N/A
53493585	The molecule is a terpene lactone that is 13,28-epoxyolean-11-en-28-one substituted by an alpha-hydroxy group at position 3 and a beta-hydroxy group at position 23 (the 3beta,23beta stereoisomer). Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits antibacterial and anti-HBV activities. It has a role as a metabolite, an anti-HBV agent, an antibacterial agent and a plant metabolite. It is a terpene lactone, a diol, a hexacyclic triterpenoid and a bridged compound. It derives from a hydride of an oleanane.	N/A
5443	The molecule is a thiobenzoic acid having the thiol group at the 2-position. It is a conjugate acid of a 2-mercaptobenzoate(1-).	N/A
102571766	The molecule is a hydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,14E,16Z,19Z)-13-hydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,14E,16Z,19Z)-13-hydroxydocosahexaenoic acid.	N/A
24906335	The molecule is a pseudohalide anion and a sulfur molecular entity. It is a conjugate base of an ethanethioic S-acid. It is a conjugate acid of an ethanethioate(2-).	N/A
91825610	The molecule is an O-acyl-D-carnitine in which the acyl group specified is methylmalonyl. It is an O-methylmalonylcarnitine and an O-acyl-D-carnitine. It is an enantiomer of an O-methylmalonyl-L-carnitine.	N/A
21158461	The molecule is a hydroperoxy polyunsaturated fatty acid anion that is the conjugate base of (13S)-hydroperoxy-(11Z,13E)-icosadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroperoxy polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (13S)-hydroperoxy-(11Z,13E)-icosadienoic acid.	N/A
5283387	The molecule is a fatty amide resulting from the formal condensation of the carboxy group of oleic acid with ammonia. It derives from an oleic acid.	N/A
13267935	The molecule is a 2-hydroxy steroid that is 2-hydroxyestrone in which the hydroxy group at position 3 has been converted to the corresponding methyl ether. It is a 2-hydroxy steroid, a 17beta-hydroxy steroid and an aromatic ether. It derives from a 2-hydroxyestrone.	N/A
44419700	The molecule is a member of the class of beta-carbolines that is 9H-beta-carbolin-2-ium substituted by a hydroxy group at position 6 and a methyl group at position 2. It is isolated from a fresh water cyanobacterium Nostoc 78-12A and acts as an inhibitor of butyrylcholinesterase. It has a role as a metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor, an antimalarial and an antineoplastic agent. It is an organic cation, a member of beta-carbolines and a member of phenols. It derives from a hydride of a beta-carboline.	N/A
25105143	The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-phenyltetradecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.	N/A
45480580	The molecule is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose and 2-acetamido-2-deoxy-alpha-D-galactopyranose residues joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide and a member of acetamides.	N/A
6096946	The molecule is an inorganic sulfide salt that is the ammonium salt of thiosulfuric acid. It has a role as an antifungal drug. It is an inorganic sulfide and an ammonium salt. It contains a thiosulfate(2-).	N/A
42607530	The molecule is a member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 2', a methoxy group at position 4 and a prenyl group at position 3'. It is a member of chalcones, a monomethoxybenzene and a member of phenols. It derives from a trans-chalcone.	N/A
353908	The molecule is a guaiacyl lignin that is medioresinol in which one of the phenolic hydrogens is replaced by a guaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a dimethoxybenzene, a furofuran, a guaiacyl lignin, a primary alcohol, a secondary alcohol and a polyphenol. It derives from a guaiacylglycerol.	N/A
5315472	The molecule is a beta-diketone that is methane in which two of the hydrogens are substituted by feruloyl groups. A natural dyestuff found in the root of Curcuma longa. It has a role as a metabolite, an anti-inflammatory agent, an antineoplastic agent, a hepatoprotective agent, a flavouring agent, a biological pigment, a nutraceutical, an antifungal agent, a dye, a lipoxygenase inhibitor, a ligand, a radical scavenger, a contraceptive drug, an EC 1.1.1.21 (aldehyde reductase) inhibitor, an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor, an EC 1.1.1.205 (IMP dehydrogenase) inhibitor, an EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor, an EC 1.8.1.9 (thioredox	N/A
134814692	The molecule is an undecaprenyl phosphate having two (E)- and eight (Z)-double bonds. It is a conjugate acid of a ditrans,polycis-dodecaprenyl phosphate(2-).	N/A
241582	The molecule is a nitrile that is acetonitrile in which one of the methyl hydrogens is replaced by a 4-chlorophenyl group. It is a nitrile and a member of monochlorobenzenes. It derives from an acetonitrile.	N/A
20848964	The molecule is a bile acid anion that is the conjugate base of 3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group. The 3beta-hydroxy epimer of deoxycholate. It is the major microspecies at pH 7.3. It is a conjugate base of a 3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid.	N/A
10366713	The molecule is a tetracyclic triterpenoid that is lanosta-8,24-dien-26-al substituted by a beta-hydroxy group at position 3. Isolated from Ganoderma lucidum and Ganoderma pfeifferi, it exhibits antiviral and cytotoxic activities. It has a role as a metabolite, an antineoplastic agent and an anti-HSV agent. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a 3beta-sterol, a steroid aldehyde and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a lanostane.	N/A
58067884	The molecule is a carbobicyclic compound and sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted at positions 1, 4, and 7 by 2-methylprop-1-en-1-yl, methyl and methylidene groups, respectively (the 1R,4R,4aS-diastereoisomer). It is a sesquiterpene, a carbobicyclic compound and a polycyclic olefin.	N/A
440407	The molecule is a UDP-amino sugar having 2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose as the amino sugar component. It derives from an UDP-beta-D-glucosamine. It is a conjugate acid of an UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose(2-).	N/A
92136209	The molecule is a branched amino oligosaccharide that is a pentadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear hexasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.  Based on the above examples, analyse the similarities and differences between the examples and finally generate a caption for the molecule: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@H]6[C@H]([C@@H]([C@H](O[C@@H]6OC[C@@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)O[C@@H]8[C@H](O[C@H]([C@@H]([C@H]8O)NC(=O)C)O[C@@H]9[C@H](O[C@H]([C@@H]([C@H]9O)NC(=O)C)O)CO)CO)O)O[C@@H	N/A
135398703	The molecule is a methanopterin derivative in which the methanopterin is modified by amide formation with L-glutamic acid. It is a conjugate acid of a 5,10-methylenetetrahydromethanopterin(2-).	N/A
91854812	The molecule is an amino disaccharide that is N-acetyl-beta-D-glucosamine having a beta-L-galactosyl residue attached at position 3. It has a role as an epitope.	N/A
25245217	The molecule is the dianion resulting from the removal of a proton from each of the sulfonic acid groups of 3-sulfo-2-oxobutanoic acid. It is a conjugate base of a 3-sulfo-2-oxobutanoic acid.	N/A
193326	The molecule is a member of the class of pyrazines that is amiloride in which the amino group that is adjacent to the pyrazine ring has been substituted by a propyl group. It has a role as an anti-arrhythmia drug, a neuroprotective agent and a sodium channel blocker. It is an organochlorine compound, a member of guanidines, a monocarboxylic acid amide, an aromatic amine and a member of pyrazines. It derives from an amiloride.	N/A
439854	The molecule is an aldoxime resulting from the formal condensation of the aldehyde moiety of indole-3-acetaldehyde with hydroxylamine. It is a member of indoles and an aldoxime. It derives from an indole-3-acetaldehyde.	N/A
165435	The molecule is a methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of isovaleric acid. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A and an isovaleric acid. It is a conjugate acid of an isovaleryl-CoA(4-).	N/A
56936304	The molecule is a 1,2-diacyl-sn-glycerol that has lauroyl and oleoyl as 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol, a dodecanoate ester and a 1-lauroyl-2-oleoylglycerol. It is an enantiomer of a 2-oleoyl-3-lauroyl-sn-glycerol.	N/A
78437958	The molecule is a peptide anion that is the conjugate base of gamma-Glu-Abu, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a gamma-Glu-Abu.	N/A
3017	The molecule is an organic thiophosphate that is O,O-diethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group is replaced by a 6-methyl-2-(propan-2-yl)pyrimidin-4-yl group. It has a role as an agrochemical and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an organic thiophosphate and a member of pyrimidines.	N/A
25202011	The molecule is trianion of 5-carboxyamino-1-(5-O-phospho-D-ribosyl)imidazole arising from deprotonation of carboxylic acid and phosphate functions. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-carboxyimidazole-1-(5-O-phospho-D-ribosyl)imidazole.	N/A
60815	The molecule is the hydrochloride salt of remifentanil. It has a role as a mu-opioid receptor agonist, an opioid analgesic, an intravenous anaesthetic and a sedative. It contains a remifentanil(1+).	N/A
11954128	The molecule is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a hydroxy group at position 3 and a chloro group at position 8 respectively. It is a member of dibenzofurans, an organochlorine compound and a member of phenols. It derives from a hydride of a dibenzofuran.	N/A
52921825	The molecule is a very long-chain omega-6 fatty acid that is hexatriacontanoic acid having five double bonds located at positions 18, 21, 24, 27 and 30 (the 18Z,21Z,24Z,27Z,30Z-isomer). It is an omega-6 fatty acid and a hexatriacontapentaenoic acid. It is a conjugate acid of a (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoate.	N/A
12358829	The molecule is the NADP of nicotinamide adenine dinucleotide phosphate. It has a role as a fundamental metabolite. It is a conjugate acid of an alpha-NADP(4-).	N/A
439392	The molecule is a 2-hydroxydicarboxylic acid that is malic acid in which the carbon bearing the hydroxy group has R configuration. It is a 2-hydroxydicarboxylic acid and a secondary alcohol. It derives from a rac-malic acid. It is an enantiomer of a (S)-2-hydroxydicarboxylic acid.	N/A
70697797	The molecule is a tetracyclic triterpenoid that is 2,3-epoxy-13,28-epiminodammarane-26,22-dione bearing additional hydroxy and oxo substituents at positions 3 and 24 respectively. It has a role as a metabolite. It is a cyclic terpene ketone, a cyclic hemiketal, a tetracyclic triterpenoid, a delta-lactone and a bridged compound. It derives from a hydride of a dammarane.	N/A
76972186	The molecule is a daphnane-type orthoester diterpene with potential cholesterol-lowering activity, isolated from the roots of Thymelaeae. It has a role as a metabolite. It is a diterpene alkaloid, an ortho ester, an epoxide, a tertiary alcohol, a secondary alcohol, a member of phenols, a member of hexahydronaphthalenes and a tertiary alpha-hydroxy ketone.	N/A
71728342	The molecule is a triterpenoid saponin that is a tetrasaccharide derivative of 19-hydroxyholothurin A. Isolated from Holothuria scabra, it exhibits cytotoxic activity against human carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is a carboxylic ester, a tetrasaccharide derivative, an organic sulfate, a triterpenoid saponin and a member of cyclopentanes. It derives from a 19-hydroxyholothurin A. It is a conjugate acid of a holothurin A4(1-).	N/A
46861568	The molecule is a tripeptide consisting of citrylglutamylglutaminylglycine where the glycine moiety has its side-chain substituted by a 2-[(2S)-2-hydroxy-3-carboxy-3-oxopropyl]amino group. It derives from a citric acid.	N/A
132274131	The molecule is a hydrate that is the dihydrate form of ammonium titanate. It is a hydrate, an ammonium salt, a titanium coordination entity and a carbohydrate acid derivative. It contains an ammonium titanate.	N/A
61460	The molecule is a hydrate that is the octahydrate form of sodium arsenate. It has a role as a poison. It is a hydrate and an inorganic sodium salt. It contains a sodium arsenate.	N/A
442153	The molecule is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 3', a prenyl group at position 6 and a prenyloxy group at position 4'. Isolated from Monotes engleri, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a member of 3'-hydroxyflavanones and a trihydroxyflavanone. It derives from a (2S)-flavanone.	N/A
650	The molecule is a beta-diketone that is pentane in which the hydrogens at positions 2 and 3 are replaced by oxo groups. It derives from a hydride of a pentane.	N/A
126456439	The molecule is an iron(III) hydroxamate isolated from fungi and bacteria including Penicillium species and Neurospora crassa. It is a growth factor for coprophilous fungi. It has a role as a Penicillium metabolite. It is a Fe(III)-complexed hydroxamate siderophore and a homoallylic alcohol. It contains a desferricoprogen(3-).	N/A
86355	The molecule is an N-sulfonylurea that is N-carbamoyl-3-(4-methyl-5-oxo-4,5-dihydro-1H-pyrazol-3-yl)-1,3-dimethoxybenzene-2-sulfonamide in which the sulfonamide nitrogen has been substituted by a 5-methyl-1H-pyrazol-3-yl group. An acetolactate synthase inhibitor, it is used (generally as the corresponding ethyl ester) as a herbicide. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a member of pyrazoles, a N-sulfonylurea, a member of benzenes and an aromatic ether.	N/A
5281421	The molecule is a germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has a role as a metabolite and an antineoplastic agent. It is a diol, a primary allylic alcohol, a germacranolide and a cyclic ketone.	N/A
11103	The molecule is a member of the class of protoporphyrins obtained by formal hydroxylation at positions 3 and 18 of protoporphyrin. It has a role as a human metabolite and a mouse metabolite. It is a member of protoporphyrins and a dihydroxy monocarboxylic acid. It derives from a protoporphyrin.	N/A
6321	The molecule is an organosulfonic acid consisting of propane with two mercapto groups at the 1- and 2-positions. It is an organosulfonic acid and a thiol. It is a conjugate acid of a 1,2-dithiolsuccinate.	N/A
5319493	The molecule is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4' and a methoxy group at position 6'. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of chalcones, a monomethoxybenzene and a polyphenol. It derives from a trans-chalcone.	N/A
24848419	The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of pitavastatin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a pitavastatin.	N/A
131801242	The molecule is a polyanionic polymer obtained by deprotonation of the carboxy groups of [(1->2)-alpha-L-rhamnosyl-(1->4)-alpha-D-galacturonosyl-(1->2)-alpha-L-rhamnosyl]n; major species at pH 7.3. It is a carbohydrate acid anion and a polyanionic polymer.	N/A
10210	The molecule is a benzenedicarboxylic acid cosisting of two carboxy groups at ortho positions. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a diphenate(1-).	N/A
445091	The molecule is a member of the class of naphthalenes that is 1-methyl-2-naphthylamine in which the hydrogen attached to the nitrogen has been replaced by a 3-(p-carboxyphenyl)methyl group. It is a potent retinoic acid receptor gamma (RARbeta) agonist that acts as an antagonist against RARalpha and RARgamma. It has a role as a retinoic acid receptor beta agonist, a retinoic acid receptor gamma antagonist, a retinoic acid receptor alpha antagonist and a teratogenic agent. It is a member of naphthalenes, an amino acid amide and a member of benzoic acids. It is a conjugate acid of a N-(2-naphthyl)-3-[(4-carboxylatophenyl)amino]-3-methylbutanoate.	N/A
135884483	The molecule is a ribonucleoside triphosphate oxoanion arising from deprotonation of three of the four triphosphate OH groups of ITP; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of an ITP.	N/A
5312785	The molecule is a omega-hydroxy fatty acid that is the 26-hydroxy derivative of hexacosanoic acid. It is a straight-chain saturated fatty acid and an omega-hydroxy fatty acid. It derives from a hexacosanoic acid. It is a conjugate acid of a 26-hydroxyhexacosanoate.	N/A
379	The molecule is a C8 straight-chain saturated fatty acid which occurs naturally as esters of the oil of pelargonium. Has antifungal properties, and is also used as a herbicide as well as in the preparation of plasticisers and lacquers. It has a role as an antifeedant, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of an octanoate. It derives from a hydride of an octane.	N/A
86289243	The molecule is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as oleyl. It is a conjugate acid of a 1-oleylglycerone 3-phosphate(2-).	N/A
40490688	The molecule is a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoate.	N/A
11434515	The molecule is the quaternary ammonium ion resulting from the methylation of the tertiary amino group of 3-{2-[(2-hydroxyethoxy)phenyl]-2-(thiophen-2-yl)acetoxy}-1-methyl-1-azoniabicyclo[2.2.2]octane. A muscarinic acetylcholine M3 receptor antagonist, it is used as its bromide salt for the long-term maintenance treatment of bronchospasm associated with chronic obstructive pulmonary disease (COPD). It has a role as a muscarinic antagonist and a bronchodilator agent.	N/A
126	The molecule is a hydroxybenzaldehyde carrying a hydroxy substituent at position 4. It has a role as a nematicide and a plant metabolite.	N/A
51371330	The molecule is a 2-[(2-cyclopropyl-1-oxoethyl)amino]-1,3-benzothiazol-5-yl (R)-2-methoxyethanamide that is the (S)-enantiomer of prasugrel. It is a prodrug for the cyclohexenylmethyl-1,3-benzothiazol-5-ylmethyl-2-[(2-cyclopropyl-1-oxoethyl)amino]-5-methoxyacetamide (S-prasugrel), which is a cardiovascular drug. It has a role as a prodrug. It is an enantiomer of a (R)-prasugrel.	N/A
14105084	The molecule is a member of the class of streptothricins that is streptothricin F in which the hydrogen attached to the nitrogen at position 4 of the streptothricin nucleus has been replaced by a hydroxy group. It has a role as a bacterial metabolite. It is a member of streptothricins, a carbamate ester, a monocarboxylic acid and a member of guanidines. It derives from a streptothricin F. It is a conjugate base of a streptothricin F(3+).	N/A
10176675	The molecule is a beta-alanine derivative that is the amide obtained by formal condensation of the carboxy group of beta-alanine with the amino group of 4-nitroaniline. It has a role as a chromogenic compound. It is a C-nitro compound, a secondary carboxamide and a beta-alanine derivative. It derives from a 4-aminobenzoic acid.	N/A
71581186	The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z,14Z,17Z,20Z)-hexacosatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an (11Z,14Z,17Z,20Z)-hexacosatetraenoyl-CoA.	N/A
24744	The molecule is a carbamate ester that is phenylcarbamic acid in which the hydrogen of the hydroxy group has been replaced by a 3-methylphenyl group and in which one of the hydrogens of the free carboxy group has been converted to the corresponding methyl ester. It is a metabolite of the herbicide methylphenylcarbamic acid. It has a role as a marine xenobiotic metabolite. It is a carbamate ester and a member of benzenes. It derives from a phenylcarbamic acid.	N/A
583776	The molecule is a phenylacetic acid in which the phenyl group of phenylacetic acid is substituted at the 2-position by an amino group. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a substituted aniline, an aromatic amino acid and a member of phenylacetic acids. It derives from an anthranilic acid. It is a conjugate acid of a 2-aminophenylacetate.	N/A
122198194	The molecule is an optically active form of lysinate having L-configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a lysinate and a L-alpha-amino acid anion. It is a conjugate base of a L-lysine. It is a conjugate acid of a L-lysinate. It is an enantiomer of a D-lysinate.	N/A
545567	The molecule is a triglyceride that is glycerol in which all three hydroxy groups have been formally esterified with stearic acid. It has a role as a plant metabolite and a Caenorhabditis elegans metabolite. It derives from an octadecanoic acid.	N/A
16755619	The molecule is the conjugate base of 2-dehydropantoic acid; major species at pH 7.3. It is a conjugate base of a 2-dehydropantoic acid.	N/A
129011035	The molecule is a beta-D-galactoside that is the 4-methoxyphenyl glycoside of a disaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. It is a beta-D-galactoside and a disaccharide derivative. It is a conjugate acid of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-OMe(2-).	N/A
126456479	The molecule is a leukotriene that is the 20-hydroxy-20-oxo derivative of leukotriene B4. It is a leukotriene, a dicarboxylic acid, a beta-D-glucosiduronic acid and an oxo carboxylic acid. It derives from a leukotriene B4. It is a conjugate acid of a 20-hydroxy-20-oxoleukotriene B4-20-(beta-D-glucuronide)(2-).	N/A
440394	The molecule is a quinolinemonocarboxylic acid that is quinoline-2-carboxylic acid in which the hydrogens at positions 3 and 4 have been replaced by oxo and hydroxy groups, respectively. It has a role as a G-protein-coupled receptor agonist, a NMDA receptor antagonist, a nicotinic antagonist, a neuroprotective agent, a human metabolite and a Saccharomyces cerevisiae metabolite. It is a quinolinemonocarboxylic acid, a monohydroxypyridine and a monohydroxyquinoline. It is a conjugate acid of a 4-hydroxy-3-oxo-3,4-dihydroquinoline-2-carboxylate.	N/A
4622630	The molecule is a tembetarine obtained by methylation of the tertiary amino function of reticuline. It has a role as a plant metabolite. It is a benzylisoquinoline alkaloid and a tembetarine. It derives from a reticuline.	N/A
2175947	The molecule is a member of the class of oxindoles that is 3,5'-biphenyl-3,4'-dine-1,2-dione carrying two additional 1H-pyrrol-3-yl substituents at positions 5 and 5'. It has a role as a c-Jun N-terminal kinase inhibitor. It is a member of pyrroles, a member of oxindoles and an aromatic ketone.	N/A
24771780	The molecule is the D-enantiomer of dopachrome. It has a role as a mouse metabolite. It is a conjugate acid of a D-dopachromate. It is an enantiomer of a L-dopachrome.	N/A
135413494	The molecule is a hydrochloride resulting from the reaction of equimolar amounts of clazepine and hydrogen chloride. It has a role as an anticonvulsant, an anxiolytic drug, a sedative and a GABA modulator. It contains a clazepine(1+).	N/A
72715817	The molecule is an organic cation that is the conjugate acid of tylosin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a tylosin.	N/A
53326127	The molecule is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a tetracyclic diterpenoid, an abietane diterpenoid and a cyclic ether.	N/A
50909878	The molecule is a tetrasaccharide derivative consisting of an alpha-D-galactosyl-(1->3)-alpha-D-glucosyl-(1->3)-L-rhamnosyl moiety linked glycosidically to a 5-phospho-D-ribitol. It has a role as a hapten. It is a tetrasaccharide derivative and a glycoside phosphate. It derives from a ribitol.	N/A
5460049	The molecule is a 2-oxo monocarboxylic acid that is 2-oxopentanoic acid which is substituted at positions 4 and 5 by hydroxy groups (the 4S,5S-diastereomer). It is a 2-oxo monocarboxylic acid, a hydroxy monocarboxylic acid, a pentonic acid and an aldehyde hydrate. It derives from a D-glucuronic acid. It is a conjugate acid of a 5-dehydro-4-deoxy-D-glucuronate.	N/A
25202620	The molecule is a UDP-D-glucuronate(3-) in which the anomeric centre of the glucuronate fragment has alpha-configuration. It is a conjugate base of an UDP-alpha-D-glucuronic acid.	N/A
534994	The molecule is an epoxide substituted at position 2 by formyl and 4,8-dimethyl-2,6-heptadien-1-yl groups. It is an epoxide and an aldehyde. It derives from a hydride of a cyclopentadiene.	N/A
6443777	The molecule is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogen at position 3 is substituted by a nonaprenyl group. It is a monohydroxybenzoic acid and an olefinic compound. It is a conjugate acid of a 4-hydroxy-3-nonaprenylbenzoate.	N/A
25202158	The molecule is a 7-hydroxyisoflavone that is 7-hydroxyisoflavone which is substituted by methoxy groups at the 2', 4' , 5' and 6' positions. It has a role as a plant metabolite. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It derives from an isoflavone. It is a conjugate acid of a dalnigrein(1-).	N/A
439232	The molecule is an acetyl-L-ornithine in which the acetyl group is located at the N(2)-posiiton. It has a role as a human metabolite and an Escherichia coli metabolite. It is a tautomer of a N(2)-acetyl-L-ornithine zwitterion.	N/A
160614	The molecule is a quinolizidine alkaloid that is sparteine in which the hydrogen atom at position 6 is in the alpha-configuration. It has a role as a plant metabolite.	N/A
439403	The molecule is a quinolinemonocarboxylic acid that is kynurenic acid which is substituted by hydroxy groups at positions 4 and 8. It has a role as a metabolite, a carcinogenic agent and a mouse metabolite. It is a quinolinemonocarboxylic acid and a dihydroxyquinoline. It derives from a kynurenic acid.	N/A
40839	The molecule is a vinca alkaloid, an organic heteropentacyclic compound, a methyl ester, an acetate ester, a tertiary alcohol, a tertiary amino compound, a secondary alcohol and a secondary carboxamide.	N/A
376	The molecule is a 5-oxo monocarboxylic acid and a 3-hydroxy monocarboxylic acid. It has a role as an Escherichia coli metabolite. It derives from a hexanoic acid. It is a conjugate acid of a 3-hydroxy-5-oxohexanoate.	N/A
24900164	The molecule is an organic heteropentacyclic compound that is a mycotoxic indole alkaloid, consisting of fumitremorgin C lacking the 9-methoxy substituent. It has a role as a mycotoxin. It is an indole alkaloid and an organic heteropentacyclic compound.	N/A
5460898	The molecule is the D-enantiomer of leucinate. It has a role as a Saccharomyces cerevisiae metabolite and a bacterial metabolite. It is a conjugate base of a D-leucine. It is an enantiomer of a L-leucinate.	N/A
118796897	The molecule is a cyclic ketone and a member of indanones. It has a role as an Aspergillus metabolite. It derives from a hydride of an indane.	N/A
442630	The molecule is a macrolide antibiotic isolated from the culture broth of Streptomyces sp. QM16 with potent cytotoxic activity against the human tumor cells. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a macrolide antibiotic, a monocarboxylic acid, an organic heterobicyclic compound and a bridged compound.	N/A
7567127	The molecule is a deoxyallose that is beta-D-allopyranose in which the hydroxy group at position 6 has been replaced by a hydrogen.	N/A
11476460	The molecule is a phosphate ester, a member of pyridines and a member of tetrazoles. It has a role as a protein synthesis inhibitor and an antimicrobial agent.	N/A
25058191	The molecule is a bis(eta(5)-cyclopentadienyl)metal(II) having Ti(II) as the metal(II) species. The parent of the class of titancenes. It is a member of titancenes and a bis(eta(5)-cyclopentadienyl)metal(II).	N/A
70698315	The molecule is a high-mannose oligosaccharide consisting of three alpha-D-mannopyranose residues, a beta-D-mannopyranose residue, a 2-acetamido-beta-D-glucopyranosyl residue and a 2-acetamido-alpha-D-glucopyranosyl residues joined in sequence by (1->2), (1->2), (1->3), (1->4), and (1->4) glycosidic linkages, and in which the second mannosyl group from the chitobiose moiety is substituted at position 6 by a alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-alpha-D-mannopyranosyl group. It is a high-mannose oligosaccharide and an amino nonasaccharide.	N/A
73466	The molecule is a trisaccharide derivative that is (6aR,11aS)-6,6a,7,11a-tetrahydro-1H-11,6-ethano-1,7-benzoxepino[c]pyran-1-carboxylic acid which is substituted at positions 4, 6a, and 9 by hydroxy groups and at position 8 by a beta-D-glucosyl group. It has a role as a metabolite. It is a trisaccharide derivative, a cyclic ketal, a gamma-lactone, a beta-D-glucoside and a member of oxepines.	N/A
53356716	The molecule is 7,8-didemethyl-8-hydroxy-5-deazariboflavin carrying an adenosyl phosphate moiety at position 8. It has a role as a coenzyme. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin. It is a conjugate acid of an 8-(ADP-ribosyl)-7,8-didemethyl-8-hydroxy-5-deazariboflavin(5-).	N/A
10089677	The molecule is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by amino group at position 1 and bromo groups at positions 3 and 7 respectively. It is a member of beta-carbolines, an organobromine compound and an aromatic amine. It derives from a hydride of a 9H-beta-carboline.	N/A
70679087	The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.	N/A
6433141	The molecule is a hydrochloride obtained by combining cinanserin with one molar equivalent of hydrochloric acid. It is an inhibitor of SARS-CoV replication. It has a role as an antiviral agent and an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor. It contains a cinanserin(1+).	N/A
119058198	The molecule is a hydroperoxy fatty acid that is (5Z,8Z,10E)-icosatrienoic acid in which the hydroperoxy group is located at position 12(S). It is a conjugate acid of a (12S)-hydroperoxy-(5Z,8Z,10E)-icosatrienoate.	N/A
185639	The molecule is an ultra-long-chain primary fatty alcohol that is tetratriacontane in which one of the terminal methyl hydrogens is replaced by a hydroxy group. It has a role as a plant metabolite. It derives from a hydride of a tetratriacontane.	N/A
4277439	The molecule is a hydroxy monocarboxylic acid anion. It derives from an isobutyrate. It is a conjugate base of a 2-hydroxyisobutyric acid.	N/A
6431015	The molecule is a tricyclic sesquiterpene, a constituent of the leaf oil cubebene obtained from a variety of species of flowering plant. It has a role as a plant metabolite. It is a sesquiterpene and a carbotricyclic compound.	N/A
53792010	The molecule is a pyrimidine ribonucleoside C-glycoside that is uridine in which the hydroxy group at position 5 of the ribose moiety has been oxidised to the corresponding aldehyde. It has a role as a bacterial metabolite. It is a pyrimidine ribonucleoside C-glycoside, a pyrimidone and an aldehyde. It derives from a uridine.	N/A
38081	The molecule is a pyridinemonocarboxylic acid that is nicotinic acid substituted at position 2 by a (2-methyl-3-trifluoromethylphenyl)amino group. Used (as its lysine salt) for treatment of renal colic, muscular pain and moderately severe migraine attacks. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, a platelet aggregation inhibitor, a vasodilator agent, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a lipoxygenase inhibitor. It is a pyridinemonocarboxylic acid, an aminopyridine and an organofluorine compound. It derives from a nicotinic acid. It is a conjugate acid of a flunixin(1-).	N/A
25245840	The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (6Z,9Z,12Z,15Z)-octadecatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion and an octadecatetraenoate. It is a conjugate base of an all-cis-octadeca-6,9,12,15-tetraenoic acid.	N/A
11363	The molecule is an alpha-diketone that is ethane-1,2-dione substituted by a phenyl group at position 1. It is an aromatic ketone and an alpha-diketone.	N/A
70788998	The molecule is an L-glutamine derivative in which one of the side-chain amide hydrogens of L-glutamine has been replaced by a 2,4,6-trinitrophenyl group. It is a C-nitro compound, a L-glutamine derivative and a non-proteinogenic L-alpha-amino acid.	N/A
53477563	The molecule is a polyprenyl phospho oligosaccharide that consists of an alpha-D-mannosyl-(1->3)-beta-D-glucosyl-(1->4)-alpha-D-glucosyl moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of an alpha-D-mannosyl-(1->3)-beta-D-glucosyl-(1->4)-alpha-D-glucosyl-1-diphospho-ditrans,polycis-undecaprenol(2-).	N/A
5317750	The molecule is a methoxyisoflavone that is isoflavone substituted at positions 4' and 7 by hydroxy and methoxy groups respectively. It has a role as a metabolite, a bone density conservation agent and an apoptosis inhibitor. It is a hydroxyisoflavone and a member of 7-methoxyisoflavones. It derives from a daidzein.	N/A
447568	The molecule is the alpha-anomer of D-mannose 6-phosphate. It has a role as an epitope. It derives from a beta-D-mannose. It is a conjugate acid of an alpha-D-mannose 6-phosphate(2-).	N/A
92434	The molecule is a benzoate ester resulting from the formal condensation of the carboxy group of tolyl fluoromethylphthalic acid with the hydroxy group of 4-[({2-methyl-6-(trifluoromethoxy)pyrimidin-4-yl)amino](methyl)carbamoyl]-N,N-dimethyl-1,3,5-triazine-2,4-diamine. A protoporphyrinogen oxidase inhibitor, it is used for the control of weeds in soya, peanuts, and a variety of vegetable and fruit crops. It has a role as a herbicide, an agrochemical, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a teratogenic agent. It is a benzoate ester, a pyrimidone, a member of triazines, an aromatic amide, an organofluorine compound, a secondary amino compound and a methyl ester. It derives from	N/A
71464681	The molecule is a tetrapeptide composed of L-glutamine, L-phenylalanine, L-tryptophan, and L-tyrosine units joined in sequence. It derives from a L-glutamine, a L-phenylalanine, a L-tryptophan and a L-tyrosine.	N/A
24802447	The molecule is a 1,3-diglyceride with oleoyl and palmitoyl as the two acyl groups. It derives from an oleic acid and a hexadecanoic acid.	N/A
86289484	The molecule is a naphthoate that is the conjugate base of 1-methyl-5-naphthoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 1-methyl-5-naphthoic acid.	N/A
6276	The molecule is a pentanol consisting of methane in which one of the hydrogens is substituted by a hydroxy group. It has been isolated from Triatoma brasiliensis and Triatoma infestans. It has a role as an animal metabolite.	N/A
5243870	The molecule is an organic cation obtained by protonation of the tertiary amino group of ketotifen. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a ketotifen.	N/A
73064	The molecule is an alpha-amino dicarboxylic acid that is adipic acid bearing a single amino substituent at position 3. An intermediate in the formation of lysine. It has a role as a mammalian metabolite and a Caenorhabditis elegans metabolite. It is an alpha-amino dicarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from an adipic acid. It is a conjugate acid of an isoglutamate(1-).	N/A
5464032	The molecule is an indolylmethylglucosinolic acid that is glucosinolic acid in which the the hydrogen attached to the carbon bearing the keto group has been replaced by a 2-phenylethyl group. It has a role as an Arabidopsis thaliana metabolite and an antineoplastic agent. It is an indolyl carbohydrate and an indolylmethylglucosinolic acid.	N/A
440064	The molecule is a 3-methyl-L-aspartic acid in which the methyl group at position 3 has R-configuration. It is a conjugate acid of a threo-3-methyl-L-aspartate(1-).	N/A
10257566	The molecule is a steroid glucosiduronic acid that is calcitriol in which the hydroxy hydrogen at position 3 has been replaced by a beta-D-glucuronyl residue. It has a role as a human xenobiotic metabolite. It is a steroid glucosiduronic acid, a member of D3 vitamins and a beta-D-glucosiduronic acid. It derives from a calcitriol. It is a conjugate acid of a calcidiol 3-O-(beta-D-glucuronide)(1-).	N/A
11825433	The molecule is a 1-alkyl-sn-glycerol 3-phosphate in which the alkyl group is specified as hexadecyl. It is a conjugate acid of a 1-palmityl-sn-glycerol 3-phosphate(2-).	N/A
24178773	The molecule is a scalarane sesterterpenoid lactone, a metabolite of marine sponges of the family dictyoceratidae. It has a role as a metabolite.	N/A
25058109	The molecule is a polyprenol that is dolichol in which the terminal methyl hydrogens have been replaced by hydroxy groups. It is a dolichol and a polyprenol. It derives from a dolichol.	N/A
50908214	The molecule is a tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone and a gamma-lactone.	N/A
5282452	The molecule is a (6E)-7-[3-(4-fluorophenyl)-2-methyl-1,2,4-triazol-5-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which both chiral centres have S configuration. It is an enantiomer of a (3R,5R,6E)-7-[3-(4-fluorophenyl)-2-methyl-1,2,4-triazol-5-yl]-3,5-dihydroxyhept-6-enoic acid.	N/A
126843487	The molecule is a member of the class of choloyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,12-dihydroxy-5-oxocholan-24-oic acid. It has a role as a human metabolite. It is a 3-oxo bile acid CoA thioester, a choloyl-CoA and a C24-steroid. It derives from a 12alpha,13alpha-dihydroxy-5-oxocholan-24-oic acid.	N/A
45266877	The molecule is a butan-4-olide having a [(4-methylphenylsulfonyl)oxy]methyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a benzenesulfonate ester.	N/A
449688	The molecule is a quaternary ammonium ion that is choline in which one of the hydrogens attached to the nitrogen is replaced by a (11)C-chloro group. It is an (11)C-modified compound and a quaternary ammonium ion.	N/A
5328	The molecule is a sulfonamide consisting of 1,3,4-thiadiazole having a 4-aminobenzenesulfonamido group at the 2-position and a methyl substituent at the 4-position. It has a role as an antiinfective agent, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and a drug allergen. It is a member of thiadiazoles, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide.	N/A
91855781	The molecule is an amino trisaccharide consisting of alpha-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-galactopyranose and alpha-D-galactopyranose residues joined in sequence by (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-D-GalpNAc-(1->3)-beta-D-Galp.	N/A
40488288	The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin B2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin B2.	N/A
244285	The molecule is a phenol that is the propyl ester of hydroquinone. It is a member of phenols and a benzoate ester. It derives from a hydroquinone.	N/A
50909829	The molecule is an anthocyanin cation that is cyanidin(1+) carrying two beta-D-glucosyl residues at positions 3 and 5. It has a role as a plant metabolite. It is a beta-D-glucoside, an anthocyanin cation and a dicarboxylic acid monoanion. It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3,5-di-O-beta-D-glucoside betaine. It is a conjugate acid of a cyanidin 3,5-di-O-beta-D-glucoside(1-).	N/A
5283960	The molecule is a 3-oxo steroid that is chenodeoxycholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone. It has a role as a human metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid, a 7beta-hydroxy steroid and a 3-oxo-5beta-steroid. It is a conjugate acid of a 7beta-hydroxy-3,12-dioxo-5beta-cholanate.	N/A
104794	The molecule is an organic heterotricyclic compound resulting from the formal condensation of the enoic carboxy group of maleimide with the secondary amino group of (5R,12S)-5-(1-aminoethyl)-12-methoxy-7,8-dihydronaphtho[2,3-c]pyridin-3(2H)-one. It is a potent, cell permeable and selective inhibitor of c-Jun N-terminal kinase (JNK). It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a secondary amino compound, an organic heterotricyclic compound, an aromatic ether, a member of maleimides and a member of pyrrolidin-2-ones.	N/A
228491	The molecule is a 3-hydroxy-5alpha-pregnan-20-one in which the hydroxy group at position 3 has alpha-configuration. It is a metabolite of the sex hormone progesterone and used for the treatment of postpartum depression in women. It has a role as a human metabolite, an antidepressant, a GABA modulator, an intravenous anaesthetic and a sedative.	N/A
30231	The molecule is a disaccharide derivative that is 2'-O-methyltricetin substituted by a neohesperidosyl residue at position 7. Isolated from the leaves of Heavelya heterophylla, it exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It is a neohesperidoside, a trihydroxyflavanone, a monomethoxyflavanone, a disaccharide derivative and a member of 4'-methoxyflavanones. It derives from a tricetin.	N/A
50901029	The molecule is a resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. Isolated from Ipomoea batatas, it exhibits inhibitory activity against COX-1 and COX-2. It has a role as a metabolite, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is a cinnamate ester, a macrocyclic lactone, a resin glycoside, a tetrasaccharide derivative, a dodecanoate ester and a decanoate ester. It derives from a trans-cinnamic acid and a jalapinolic acid.	N/A
118796909	The molecule is an organic cation obtained by protonation at position 5 in the oxazole ring of indolmycin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of an indolmycin.	N/A
16114919	The molecule is a member of the class of xanthones that is 1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one substituted by hydroxy groups at positions 1, 4 and 8 and a methyl group at position 3 (the 1S,3S,4S,4aS,9aS stereoisomer). Isolated from Chaetomium globosum, it exhibits cytotoxicity towards human tumour cell lines. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a member of xanthones, a member of phenols and a secondary alcohol.	N/A
43708	The molecule is a first-generation cephalosporin antibiotic having [(dimethylamino)methyl]methyl and {[(5-amino-1,3-thiazol-2-yl)carbonyl]amino}methyl side-groups located respectively at positions 3 and 7beta of the cephem skeleton. It has a role as an antibacterial drug. It is a cephalosporin and a beta-lactam antibiotic allergen.	N/A
70697744	The molecule is a sesquiterpenoid that is perillol in which the hydrogen at position 6 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a sesquiterpenoid, a gamma-lactone, a peroxol and a carbobicyclic compound. It derives from a perillol.	N/A
126456484	The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 11-oxo-ETE-CoA. It is a conjugate base of an 11-oxo-ETE-CoA.	N/A
18343309	The molecule is an organosulfonate oxoanion that is the conjugate base of 2-(methylthio)ethanesulfonic acid. It is a conjugate base of a 2-(methylthio)ethanesulfonic acid.	N/A
136163229	The molecule is an organic cation that is the conjugate acid of tenofovir alafenamide, obtained by protonation of the imidazole group. It is a conjugate acid of a tenofovir alafenamide.	N/A
70678811	The molecule is a cationic sphingoid that is the conjugate acid of 1-deoxymethylsphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a 1-deoxymethylsphinganine.	N/A
54177449	The molecule is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-alanine. It is an acetamide and a dipeptide.	N/A
57404333	The molecule is a tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tetracyclic triterpenoid, a diol and a tertiary alcohol.	N/A
12444628	The molecule is a member of the class of resorcinols carrying an additional (8E,11E)-hexadeca-8,11-dien-1-yl substituent at position 5. It has a role as a plant metabolite. It is a member of resorcinols and a secondary allylic alcohol.	N/A
6347578	The molecule is a dipeptide formed from L-proline and L-alanine residues. It has a role as a metabolite. It derives from a L-proline and a L-alanine. It is a tautomer of a Pro-Ala zwitterion.	N/A
25244039	The molecule is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A14. It is a dicarboxylic acid dianion and a gibberellin carboxylic acid anion. It is a conjugate base of a gibberellin A14.	N/A
71627264	The molecule is an anthocyanin cation consisting of pelargonidin having a beta-D-xylosyl-(1->2)-beta-D-glucosyl residue attached at the 3-hydroxy position. It is an anthocyanin cation and a disaccharide derivative. It derives from a pelargonidin. It is a conjugate acid of a pelargonidin 3-O-(beta-D-xylosyl-(1->2)-beta-D-glucoside) betaine.	N/A
52926014	The molecule is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are palmitoyl and stearoyl respectively. It derives from an octadecanoic acid and a hexadecanoic acid. It is a conjugate acid of a 1-palmitoyl-2-stearoyl-sn-glycero-3-phospho-L-serine(1-).	N/A
5358363	The molecule is a fatty acid ethyl ester obtained by the formal condensation of 3-nonenoic acid with ethanol. It has a role as a metabolite.	N/A
24597	The molecule is a potassium salt composed of potassium and chromium ions in a 2:1 ratio. It has a role as a mordant, a catalyst and an astringent. It contains a chromate(2-).	N/A
71464513	The molecule is an amino acid zwitterion resulting from the transfer of a proton from the carboxy to the amino group of O-ureido-L-serine. It is a tautomer of an O-ureido-L-serine.	N/A
86290125	The molecule is a UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-D-lysine having alpha-configuration at the anomeric centre of the muramoyl moiety. It is a conjugate acid of a N(6)-(UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl-D-lysine(3-).	N/A
11954140	The molecule is a C21-steroid hormone in which a pregnane skeleton carries oxo substituents at positions 3 and 20 and is unsaturated at C(4)-C(5). As a hormone, it is involved in the female menstrual cycle, pregnancy and embryogenesis of humans and other species. It has a role as a contraceptive drug, a progestin, a progesterone receptor agonist, a human metabolite and a mouse metabolite. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid and a C21-steroid hormone. It derives from a hydride of a pregnane.	N/A
5280693	The molecule is a polyprenyl phospho oligosaccharide where D-galactose is linked via a diphospho group to undecaprenol. It is a conjugate acid of a D-galactosyl-diphospho-undecaprenol(2-).	N/A
72193813	The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxystearoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxyoctadecanoyl-CoA.	N/A
86583354	The molecule is a lipid A derivative that consists of a linear tetrasaccharide phosphate comprising an N-acetyl-alpha-D-glucosamine residue, an L-glycero-alpha-D-manno-heptose residue phosphoethanolamine-substituted on O-3, another L-glycero-alpha-D-manno-heptose residue and a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) in a (1->2), (1->3), (1->5) sequence, with the Kdo residue at the reducing end connected via an alpha(2->6) linkage to a de-O-acylated lipid A. Corresponds to the de-O-acylated lipid A conjugate of the lgtB mutant of the core oligosaccharide of Neisseria meningitidis. It is a member of lipid As and a dodec	N/A
53477615	The molecule is a glycopeptide that consists of phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-AlaPsi[(E)-CH=CH]Gly tripeptoid unit attached to the amino terminus.	N/A
9281	The molecule is an organic chloride salt having tetrazolium blue(1+) as the counterion. It has a role as a dye. It contains a tetrazolium blue(2+).	N/A
5283137	The molecule is a thromboxane B that is thromboxane B2 in which the double bond at position 5-6 has been reduced to a single bond. It is a thromboxanes B and a monocarboxylic acid.	N/A
131841573	The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 6,7-dichloro-L-tryptophan; major species at pH 7.3. It is a tautomer of a 6,7-dichloro-L-tryptophan.	N/A
129011085	The molecule is a steroid glucosiduronic acid that is 5alpha-dihydrotestosterone having two beta-D-glucuronic acid residues attached at positions 17 and 21. It is a beta-D-glucosiduronic acid, a dicarboxylic acid and a steroid glucosiduronic acid. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It is a conjugate acid of a 5alpha-dihydrotestosterone 17,21-disaccharide(2-).	N/A
87	The molecule is a 3-hydroxy monocarboxylic acid that is isobutyric acid bearing a hydroxy substituent at position 3. It is a metabolite of methyl tertiary-butyl ether. It has a role as a human xenobiotic metabolite. It derives from an isobutyric acid. It is a conjugate acid of a 3-hydroxyisobutyrate.	N/A
92139	The molecule is a sesquiterpene that is cyclohexa-1,3-diene which is substituted by a methyl group at position 1 and a 4-methylphenyl group at position 4. It has been isolated from plants such as Braucium laevigatum and Salvia multicaulis. It has a role as a plant metabolite. It is a sesquiterpene and an olefinic compound.	N/A
10237010	The molecule is a tripeptide composed of one L-glutamic acid and two L-cysteine units joined by peptide linkages. It derives from a L-glutamic acid and a L-cysteine.	N/A
644065	The molecule is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxybutanoic acid. It is a hydroxy fatty acyl-CoA and a short-chain fatty acyl-CoA. It derives from a 3-hydroxybutyric acid. It is a conjugate acid of a 3-hydroxybutanoyl-CoA(4-).	N/A
56927861	The molecule is a tetrahydronicotinamide adenine dinucleotide obtained by formal stereo- and regioselective hydration across the 5,6-double bond in the nicotinyl ring of NADH, with the hydroxy group located at position 6, having (R)-configuration. It is a tetrahydronicotinamide adenine dinucleotide and a hemiaminal. It derives from a NADH. It is a conjugate base of a (R)-NADHX(1+). It is a conjugate acid of a (R)-NADHX(1-).	N/A
3334	The molecule is a carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate in which the hydrogen at position 5 on the benzimidazole ring is substituted by a phenylsulfanyl group. It is a potent, cell-permeable, reversible ATP-competitive inhibitor of EGFR tyrosine kinase activity [IC50 values of 0.008, 49 and 52 nM for EGFR, ErbB2 (HER2) and Erb4 (HER4)]. It does not inhibit FGF or PDGF-mediated tyrosine phosphorylation. Induces G1 cell cycle arrest in MCF10A cells and is antiproliferative in A431 human epidermal carcinoma cells. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of benzimidazoles, a carbamate ester and	N/A
70679193	The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.	N/A
5288907	The molecule is an amino disaccharide consisting of N-acetyl-beta-D-glucosamine having a beta-D-glucuronosyl residue attached at the 3-position. It is an amino disaccharide and a glucosamine oligosaccharide. It is a conjugate acid of a hyaluronate.	N/A
129320392	The molecule is an ammonium ion resulting from the protonation of the amino group of (2E,6E,8E,10E)-12-amino-1,3,5,7,9,11-hexamethyldodeca-2,6,8,10-tetraen-1-ol. Major species at pH 7.3. It is a conjugate acid of a (2E,6E,8E,10E)-12-amino-1,3,5,7,9,11-hexamethyldodeca-2,6,8,10-tetraen-1-ol.	N/A
8813	The molecule is a guanidinium salt obtained by combining dantrolene dihydrochloride with two molar equivalents of isethionic acid. A muscle relaxant, it is used to treat or prevent muscle spasms or stiffness associated with rheumatoid arthritis, osteoarthritis, and ankylosing spondylitis. It has a role as a muscle relaxant and a calcium channel blocker. It is a guanidinium salt and an organosulfonate salt. It contains a dantrolene hydrochloride(2+).	N/A
13586798	The molecule is a pyridine alkaloid that is 2,2'-bipyridine substituted at positions 4 and 6 by methoxy and cyano groups respectively. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is a member of bipyridines, a monomethoxypyridine, a nitrile and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.	N/A
16061104	The molecule is a prostaglandins J. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin J2(1-).	N/A
3008318	The molecule is an N-(2-hydroxy-1-phenylpropan-1-yl)-2-hexadecanoyl-3-(morpholin-4-yl)propanamide in which the stereocentre attached to the amino group has S-configuration, while that attached to the alcoholic hydroxy group has R-configuration. It is an enantiomer of a N-[(2R)-2-hydroxy-1-phenylpropan-1-yl]-2-hexadecanoyl-3-(morpholin-4-yl)propanamide.	N/A
12118082	The molecule is a sesquiterpene lactone that is 3a,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-b]furan-2(3H)-one substituted by an oxo group at position 6, a methyl group at position 6a, a 5-oxohexyl group at position 3 and a 3-methylbutanoyl group at position 8. Isolated from the leaves of Eremophila mitchellii, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a gamma-lactone, a cyclic ketone, a sesquiterpene lactone and an organic heterotricyclic compound.	N/A
9884262	The molecule is a naphthochromene that is 4H-naphtho[2,3-g]chromene-4,6,11-trione substituted by hydroxy groups at positions 5, 7 and 9 and a methyl group at position 2. It is isolated from fungal strains Phoma and Penicillium and acts as an inhibitor of the enzyme topoisomerase I. It has a role as an antimicrobial agent, an antineoplastic agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a Penicillium metabolite. It is a naphthochromene, a member of phenols and a member of p-quinones.	N/A
91847513	The molecule is a glycosylgalactose that is D-galactopyranose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-glucoside. It is an alpha-D-glucoside and a glycosylgalactose. It derives from a D-galactopyranose.	N/A
45480615	The molecule is a branched pentasaccharide consisting of a linear tetrasaccharide unit of beta-L-rhamnose, beta-D-glucose, and two alpha-L-rhamnose residues, linked sequentially (1->4), (1->3) and (1->3), to the non-reducing-end alpha-L-rhamnose residue is also linked (1->2) an alpha-D-galactose residue, the whole linked glycosidically to a methyl group. It is a pentasaccharide derivative and a glycoside.	N/A
72144	The molecule is a sesquiterpenoid that is 1a,2,3,3a,4,5,8,8a-octahydronaphthalene substituted by methyl groups at positions 1, 1, 3a and 8 and a hydroxy group at position 4. It is isolated from the Hainan soft coral Lobophytum cristatum and exhibits anti-angiogenic activity. It has a role as a metabolite and an angiogenesis modulating agent. It is a sesquiterpenoid, a member of phenols and a member of octahydronaphthalenes.	N/A
66679550	The molecule is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->4)-beta-D-Glc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-yl group. It derives from an oct-7-en-1-ol.	N/A
16212738	The molecule is a member of indoles, an organic perchlorate salt and a cyanine dye. It has a role as a fluorochrome. It contains a diIC18(7)(1+).	N/A
41368	The molecule is a member of the class of triazoles that is 4-hydroxy-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one in which the hydroxyl hydrogen is replaced by a 4-chlorophenyl group. It is a member of triazoles, a member of monochlorobenzenes, a tertiary alcohol and a secondary alcohol.	N/A
440638	The molecule is a dipeptide consisting of a beta-alanyl residue attached to the epsilon-nitrogen of L-lysine. It has a role as a metabolite. It is a conjugate base of a beta-alanyl-L-lysinium(1+).	N/A
2952	The molecule is a 1,3-oxazole which is substituted by a 4-nitrophenyl group at position 2 and by an oxo group and an imino group at position 5. It is an imine, a member of 1,3-oxazoles, a C-nitro compound and a delta-lactam.	N/A
91855999	The molecule is an amino trisaccharide consisting of alpha-L-fucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.	N/A
246983	The molecule is a tetracyclic triterpenoid that is 4,9-cyclo-9,10-secocholesta-5,24-diene substituted by methyl groups at the 9beta, 10, and 14 positions, and by a hydroxy group at position 1. It derives from a hydride of a cucurbitane.	N/A
25791064	The molecule is a monosaccharide derivative that is sinapyl alcohol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It has a role as a hepatoprotective agent and a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a member of 3-phenylprophenols and an enal. It derives from a trans-sinapyl alcohol.	N/A
440717	The molecule is a pyruvic acid compound having a 3-sulfo substituent. It derives from a pyruvic acid. It is a conjugate acid of a 3-sulfolactate.	N/A
70679053	The molecule is a cationic sphingoid that is the conjugate acid of tetradecasphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a tetradecasphinganine.	N/A
102318041	The molecule is a beta-D-glucoside that is (27R)-1,27-dihydroxyoctacosan-3-one on which the hydroxyl hydrogen at position 1 has been replaced by a beta-D-glucosyl residue. It has a role as a marine metabolite. It is a beta-D-glucoside, a ketone and a monosaccharide derivative.	N/A
45266800	The molecule is a benzylpenicillin (penicillin) in which the side-chain amino group is substituted with a 5-amino-5-[(2R)-2-amino-2-carboxyethyl]-2-oxopropyl group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate base of a mecillinam(1+).	N/A
70678750	The molecule is an organic heterotetracyclic compound isolated from the marine sponge Crambe crambe. It has a role as a marine metabolite. It is a spiro compound, an organic heterotetracyclic compound, a cyclic hemiketal, a cyclic acetal, a cyclic ketone and a member of phenols.	N/A
5320053	The molecule is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone with an additional hydroxy group at position 3' and a prenyl group at position 4'. Isolated from the roots of Psorothamnus arborescens, it exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent.	N/A
441187	The molecule is the 5-phospho derivative of D-ribose. It has a role as an Escherichia coli metabolite. It derives from a D-ribose. It is a conjugate acid of a D-ribose 5-phosphate(2-).	N/A
52924479	The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as nonadecanoyl and (9Z,12Z,15Z)-octadecatrienoyl respectively. It derives from an alpha-linolenic acid and a nonadecanoic acid.	N/A
237	The molecule is an aminoquinoline that is 8-chloroquinoline in which the hydrogen at position 4 is replaced by a [5-(diethylamino)pentan-2-yl]amino group. It is used for the treatment of malaria, hepatic amoebiasis, lupus erythematosus, light-sensitive skin eruptions, and rheumatoid arthritis. It has a role as an antimalarial, an antirheumatic drug, a dermatologic drug, an autophagy inhibitor and an anticoronaviral agent. It is an aminoquinoline, a secondary amino compound, a tertiary amino compound, an aromatic ether and an organochlorine compound.	N/A
91666336	The molecule is a nucleoside 3',5'-cyclic phosphorothioate having 8-bromoadenine as the nucleobase (the Rp-stereoisomer). It has a role as a protein kinase agonist. It is a nucleoside 3',5'-cyclic phosphorothioate, a member of purines and an organobromine compound. It derives from a 3',5'-cyclic AMP.	N/A
785	The molecule is a benzenediol comprising of a benzene core carrying two hydroxy substituents ortho to each other. It has a role as a genotoxin, an allelochemical and a plant metabolite. It is a conjugate acid of a catecholate(1-).	N/A
25195431	The molecule is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a NIR-3(2-).	N/A
6957671	The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of amodiaquine. It is a conjugate acid of an amodiaquine.	N/A
439774	The molecule is a 6-oxo monocarboxylic acid that is shikimic acid in which the 3- and 5-hydroxy groups are replaced by oxo and hydroxy groups respectively. It is a 6-oxo monocarboxylic acid, a 4-hydroxy monocarboxylic acid, an enone and a secondary alpha-hydroxy ketone. It derives from a shikimic acid. It is a tautomer of a 5-dehydro-4-deoxy-shikimic acid zwitterion.	N/A
68275	The molecule is an organic chloride salt having 3-amino-7-(dimethylamino)phenothiazin-5-ium as the counterion. It is used in making azure eosin stains for blood smear staining. It has a role as a histological dye and a fluorochrome. It contains a 3-amino-7-(dimethylamino)phenothiazin-5-ium.	N/A
227613	The molecule is an organic heteropentacyclic compound that is 1,2,3,4,5,6-hexahydro-7H-isoindolo[4,5-f]isoquinoline which is substituted at positions 1, 3, and 7 by ethyl, methyl, and oxo groups, respectively, and at position 6 by a methoxy group (the 1R,3S,6R,7S diastereoisomer). It is a methyl ester, an organic heteropentacyclic compound, a tertiary amino compound, an alkaloid and a hemiaminal ether.	N/A
90658838	The molecule is a carotenoid ether that is spirilloxanthin substituted at position 2 by hydroxy groups. It is a carotenoid ether and a carotenol. It derives from a spirilloxanthin.	N/A
13624	The molecule is a member of the class of benzimidazoles that is 1H-benzimidazole substituted at position 4 by an amino group. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a primary amino compound and a member of benzimidazoles. It derives from a hydride of a 1H-benzimidazole.	N/A
2730	The molecule is an organic thiophosphate that is the diethyl ester of S-[3,5,6-trichloropyridin-2-yl]oxyethyl phosphorothioate. A toxic nerve agent developed by the former Soviet Union. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a neurotoxin. It is an organic thiophosphate, a chloropyridine and an organothiophosphate insecticide.	N/A
16070014	The molecule is a 3beta-hydroxy steroid, a 14beta-hydroxy steroid, a 16alpha-hydroxy steroid, a 20-oxo steroid, a 22-oxo steroid, a 23-oxo steroid, a 5beta-hydroxy steroid and a steroid aldehyde. It derives from a bufadienolide.	N/A
12314983	The molecule is a catechin that is a flavan substituted by hydroxy groups at positions 3, 3', 4', 5, 5' and 7 (the trans isomaer). It is isolated from Acacia mearnsii. It has a role as a metabolite. It is a catechin and a flavan-3,3',4',5,5',7-hexol.	N/A
10434409	The molecule is a cyclic ketone that is 3,4-dihydro-2H-cyclobuta[b]chromen-2-one substituted by a 4,8-dimethyltrideca-1,3,5,9-tetraen-1-yl group at position 4 and a phenyl group at position 7. Isolated from the culture broth of the fungus Penicillium paneum, it exhibits inhibitory activity against cholesterol 3-beta-hydroxylase. It has a role as a metabolite and an EC 1.14.13.39 (cholesterol 3-beta-hydroxylase) inhibitor. It is an organic heterotricyclic compound, a cyclic ketone and an aromatic ketone.	N/A
16854	The molecule is a member of the class of phenylureas that is urea in which a hydrogens attached to one nitrogen is substituted by a 3,4-dichlorophenyl group, and a hydrogen attached to the other nitrogen is substituted by a methyl group. It is a metabolite of diuron. It has a role as a marine xenobiotic metabolite. It is a dichlorobenzene and a member of phenylureas.	N/A
71581248	The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl derivative. It is a conjugate base of an (all-cis-docosa-4,7,10,13,16,19)-docosahexaenoyl-CoA.	N/A
71296220	The molecule is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as tetradecanoyl (myristoyl); major species at pH 7.3. It is a conjugate base of a 1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).	N/A
130418	The molecule is the 1-O-phospho derivative of D-mannitol. It derives from a D-mannitol. It is a conjugate acid of a D-mannitol 1-phosphate(2-).	N/A
9543115	The molecule is a monocarboxylic acid anion that is the conjugate base of 4-(methylamino)butyric acid. It has a role as a human metabolite. It is a conjugate base of a 4-(methylamino)butyric acid.	N/A
9548817	The molecule is a ferriheme consisting of a tetraporphyrin derivative coordinated to a central iron. It is a ferriheme and a heme a. It is a conjugate acid of a ferriheme a3(1-).	N/A
118797910	The molecule is a glucosinolic acid that is glucobrassicanapin in which the sulfur atom attached to the alkyl chain has been oxidised to the corresponding sulfoxide. It derives from a glucobrassicanapin. It is a conjugate acid of a glucocleomin(1-).	N/A
70679211	The molecule is a piperidinecarboxylate ester that is the methyl ester of 3-hydroxypiperidine-1-carboxylic acid. It has a role as a metabolite. It is a piperidinecarboxylate ester, a secondary alcohol and a carbamate ester.	N/A
12803277	The molecule is the (S)-enantiomer of the racemic drug proglumide. It is a N(2)-benzoyl-N,N-dipropyl-alpha-glutamine and a D-glutamic acid derivative. It is an enantiomer of a (R)-proglumide.	N/A
10816628	The molecule is a tricyclic triterpenoid of the isomalabaricane group. It has a role as an antineoplastic agent and a metabolite. It is a tricyclic triterpenoid, an acetate ester, an enone, an ether and an oxo monocarboxylic acid. It is a conjugate acid of a globostellatate B(1-).	N/A
11584214	The molecule is an organic heterotetracyclic compound resulting from cyclocondensation of the 4- and 5-hydroxy groups of (2S,4S)-2-(4-methoxyphenyl)-6,8-dimethylchromane-4,5,7-triol across the 1- and 2-positions of 1,2-didehydro-D-glucose. A natural product found in Abacopteris penangiana. It has a role as a plant metabolite. It is a carbohydrate derivative, an organic heterotetracyclic compound and a polycyclic ether. It derives from a beta-D-glucose.	N/A
3799953	The molecule is a primary ammonium ion that is the conjugate acid of cysteamine, obtained by protonation of the primary amino group. It is a conjugate acid of a cysteamine.	N/A
108109	The molecule is a 3beta-sterol that is 5alpha-cholest-7-en-3beta-ol carrying an additional hydroxy substituent at position 6alpha. It has a role as a human metabolite. It is a 3beta-sterol, a 6alpha-hydroxy steroid and a cholestanoid.	N/A
20849413	The molecule is a steroid acid anion that is the conjugate base of 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bile acid metabolite. It is a conjugate base of a 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid.	N/A
440113	The molecule is an aldehyde that is phenylacetaldehyde substituted by a hydroxy group at position 4. It has a role as a mouse metabolite and a human metabolite. It is a member of phenols and an alpha-CH2-containing aldehyde. It derives from a phenylacetaldehyde.	N/A
54405360	The molecule is a glycosyl alditol resulting from the formal condensation of beta-D-glucopyranose with the hydroxy group at position 3 of galactitol. It is a beta-D-glucoside and a glycosyl alditol. It derives from a galactitol.	N/A
11204813	The molecule is a hopanoid that is beta-sphinganine having a (2R,3R,5S,7S,12R,15S)-3,5,7,12,15-pentahydroxy-2-methylhexadecyl group attached at position 14. It has a role as a Saccharomyces cerevisiae metabolite. It is a hopanoid and an amino cyclitol. It derives from a beta-sphinganine.	N/A
6453839	The molecule is a tricyclic labdane diterpenoid that is an intermediate in the biosynthesis of forskolin by Coleus forskohlii. It has a role as a plant metabolite. It is a labdane diterpenoid, an organic heterotricyclic compound, a cyclic ether and a tricyclic diterpenoid.	N/A
5352715	The molecule is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of all-trans-retinol. It is a dodecanoate ester and an all-trans-retinyl ester. It derives from an all-trans-retinol.	N/A
53262846	The molecule is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a plant metabolite and an antibacterial agent. It is a diol, a triterpenoid and a methyl ester.	N/A
122198262	The molecule is a class I yanuthone that is 5,6-epoxy-cyclohex-2-en-1-one which is substituted at positions 3, 4, and 6 by hydroxy, hydroxymethyl, and trans,trans-farnesyl groups, respectively (the 4R,5S,6R stereoisomer). Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 17.0 +-1.9 muM). It has a role as an antifungal agent and an Aspergillus metabolite. It is a class I yanuthone, a secondary alcohol and a primary alcohol. It derives from a (2-trans,6-trans)-farnesol and a 7-deacetoxyyanuthone A.	N/A
72193830	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA(4-).	N/A
16122585	The molecule is a N-acyl-L-homoserine lactone having 3-oxodecananoyl as the acyl substituent. It has a role as a bacterial metabolite. It is a N-(3-oxodecananoyl)-L-homoserine lactone and a N-acyl-L-homoserine lactone. It is an enantiomer of a N-(3-oxodecananoyl)-D-homoserine lactone.	N/A
9983303	The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3'-(5-cyclopentyl-1,2-oxazol-3-yl)-4'-methylbenzoic acid with the anilino group of 3-methylpyrrolidin-1-amine. It has a role as an antidepressant and an antiemetic. It is a N-alkylpyrrolidine, a member of 1,2-oxazoles and a member of benzamides.	N/A
91825651	The molecule is a member of the class of phosphonic acids that is phosphonic acid in which one of the hydrogens attached to the phosphorus is substituted by a 1-hydroxy-2-thioxyethyl group (the 1R,2S stereoisomer). It has a role as an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor. It is a member of phosphonic acids, a thiol and a secondary alcohol. It derives from a phosphonic acid. It is a conjugate acid of a [(1R,2S)-2-hydroxy-1-thiopropyl]phosphonate(2-).	N/A
50909836	The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of gamma-butyrobetain. It has a role as a mouse metabolite. It is an acyl-CoA and a quaternary ammonium ion. It derives from a gamma-butyrobetain. It is a conjugate acid of a gamma-butyrobetainyl-CoA(3-).	N/A
71464679	The molecule is a tetrapeptide composed of L-cysteine, L-phenylalanine and L-phenylalaninyl residues joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-cysteine, a L-phenylalanine and a L-phenylalaninyl-L-phenylalanine.	N/A
2916	The molecule is a phosphonic acid in which the hydrogen attached to the phosphorus of phosphonic acid is substituted by a 2-aminoethyl group. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a member of phosphonic acids and a primary amino compound. It derives from a phosphonic acid. It is a tautomer of a 2-aminoethylphosphonic acid zwitterion.	N/A
86289416	The molecule is a steroid ester that is 24-heptanoylcholesta-5,24-diene substituted by a beta-hydroxy group at position 3. It is isolated from Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite. It is a steroid ester and a cholestanoid. It derives from a heptanoic acid.	N/A
15454172	The molecule is a cardenolide glycoside that is strophanthidin attached to a 2-O-methyl-beta-D-digitalopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Crossosoma bigelovii, it exhibits cytotoxic activity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a cardenolide glycoside, a monosaccharide derivative and a steroid saponin. It derives from a strophanthidin.	N/A
91861068	The molecule is a branched amino oligosaccharide that is an undecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage] and two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear trisaccharide units [linked (1->3) and (1->6)], while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino oligosaccharide and a glucosamine oligosaccharide.  Based on the above examples, analyse the similarities and differences between the examples and finally generate a caption for the molecule: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=	N/A
2724275	The molecule is a trifluoroacetamide having a tert-butylsilyl substituent at the nitrogen atom. It is a trifluoroacetamide and a tert-butylsilyl compound.	N/A
15061532	The molecule is a lysophosphatidylcholine 16:0 in which the acyl group at position 2 is (R)-2-hydroxypalmitoyl and the acyl group at position 1 is unspecified. It is a lysophosphatidylcholine 16:0 and a 2-acyl-sn-glycero-3-phosphocholine.	N/A
239	The molecule is an alpha-amino acid that consists of propionic acid bearing an amino substituent at position 3. It has a role as a fundamental metabolite. It derives from a propionic acid. It is a conjugate base of a beta-alaninium. It is a conjugate acid of a beta-alaninate. It is a tautomer of a beta-alanine zwitterion.	N/A
4488496	The molecule is a gamma-lactone that is oxolan-2-one substituted by a methyl group at position 5 and a prop-1-en-2-yl group at position 6. It has a role as a flavouring agent, a food additive and an anticonvulsant. It is a gamma-lactone and a tetrahydrofuranone.	N/A
9548795	The molecule is a monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of cis-2-hexenoic acid. The major species at pH 7.3. It is a conjugate base of a cis-2-hexenoic acid.	N/A
11391975	The molecule is a sulfuric ester obtained by the formal condensation of (4Z,7Z)-dodeca-4,7-dien-1-ol with sulfuric acid. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (4Z,7Z)-dodeca-4,7-dien-1-yl sulfate.	N/A
134930	The molecule is a hydrate that is the pentahydrate form of sodium selenate. It has a role as an anticonvulsant and a neuroprotective agent. It is a hydrate and an inorganic sodium salt. It contains a sodium selenate.	N/A
46173162	The molecule is a hydroxy fatty acid anion that is the conjugate base of 12-hydroxyoctadec-9-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It is a conjugate base of a 12-hydroxyoctadec-9-enoic acid.	N/A
6857599	The molecule is a platinum coordination entity that is the monohydrogen maleate salt of cis-diamine platinum. It has a role as an antineoplastic agent and an apoptosis inducer. It contains a cis-diamine platinum and a maleate(2+).	N/A
14211805	The molecule is an alkyl-gibberellin that is gibberellin A1 carrying an extra methyl substituent at position 1beta (2beta using gibbane skeletal numbering).	N/A
91862576	The molecule is a trisaccharide consisting of beta-D-mannopyranose, alpha-D-glucopyranose and beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It derives from an alpha-D-Glcp-(1->4)-beta-D-Glcp.	N/A
25201398	The molecule is a member of the class of ethanolamines that is 2-aminoethanol in which one of the hydrogens of the amino group is replaced by an acetyl group. It has a role as a metabolite. It is a member of ethanolamines, a member of acetamides and a monocarboxylic acid amide.	N/A
53469059	The molecule is a quinoxaline derivative, a member of pyrimidines and an organofluorine compound. It has a role as an antineoplastic agent.	N/A
70680316	The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is an amino sugar, an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.	N/A
135421845	The molecule is an organic chloride salt having 3-amino-7-(methylamino)phenothiazin-5-ium as the counterion. It is used in making azure eosin stains for blood smear staining. It has a role as a histological dye and a fluorochrome. It contains a 3-amino-7-(methylamino)phenothiazin-5-ium.	N/A
25244632	The molecule is a zwitterion that is derived from 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate by deprotonation of the phosphate OH groups and protonation of the guanidino groups. It is a tautomer of a 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate.	N/A
91825738	The molecule is a 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-hydroxyoctanoyl-CoA. It is a 3-hydroxy fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxyoctanoyl-CoA.	N/A
25244685	The molecule is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A15 (diacid form). It is a gibberellin carboxylic acid anion and a dicarboxylic acid dianion. It is a conjugate base of a gibberellin A15 (diacid form).	N/A
16059194	The molecule is uDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine having an L-alanyl residue at the 6-position of the pyranose ring. It has a role as a mouse metabolite. It is a conjugate acid of an UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alaninate(3-).	N/A
676034	The molecule is a monomethoxyflavone that is apigenin in which the hydroxy group at position 7 is methylated. It has a role as a metabolite. It is a monomethoxyflavone and a dihydroxyflavone. It derives from an apigenin.	N/A
73416455	The molecule is a methyl-branched fatty acid that is heptadecanoic acid (margaric acid) bearing a methyl substituent at position 2. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from a heptadecanoic acid.	N/A
5362376	The molecule is a hydrochloride obtained by reaction of tamsulosin with one equivalent of hydrochloric acid (the racemic salt is used for treatment of prostatic hyperplasia, chronic prostatitis, and help with the passage of kidney stones). It is a conjugate acid of a tamsulosin(1+). It is an enantiomer of an ent-tamsulosin hydrochloride (anhydrous).	N/A
445963	The molecule is a butan-4-olide obtained by formal condensation of the carboxy group of L-homoserine with the alcoholic hydroxy group of methanol. It is an organic molecular entity and a butan-4-olide. It derives from a L-homoserine. It is a conjugate base of a L-homoserinium lactone.	N/A
5281692	The molecule is a tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 7 and 3'. It is a tetrahydroxyflavone and a 7-hydroxyflavonol. It is a conjugate acid of a 3',5-dihydroxy-7-hydroxyflavon-7-olate.	N/A
70789051	The molecule is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as hexacosanoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 44:0(1-).	N/A
91828291	The molecule is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA.	N/A
160556	The molecule is an L-lysine derivative that is L-lysine in which one of the amino hydrogens at position N(6) is substituted by a carboxymethyl group. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a N(6)-carboxylatomethyl-L-lysine(2-).	N/A
45266658	The molecule is conjugate base of N(1)-(5-O-phosphono-D-ribosyl)formamidine. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a N(1)-(5-O-phosphono-D-ribosyl)formamidine.	N/A
91854390	The molecule is a glucotriose consisting of two beta-D-glucopyranose residues and a D-glucopyranose residue joined in sequence by (1->6) and (1->2) glycosidic bonds. It derives from a sophorose and a beta-D-Glcp-(1->6)-beta-D-Glcp.	N/A
16139605	The molecule is a polypeptide consisting of the first 14 amino acids at the N-terminus of the Bacterial Toxin (Btx). It is a member of guanidines, a polypeptide and a peptidyl amide.	N/A
22873440	The molecule is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and isopentenyl alcohol. It derives from an UTP and an isopentenyl alcohol.	N/A
44542228	The molecule is a member of the juvenile hormone family of compounds obtained by formal oxidation of the side-chain methyl group of juvenile hormone I. It is a juvenile hormone, an epoxide, an enoate ester, a fatty acid methyl ester and a cyclic acetal. It derives from a juvenile hormone I.	N/A
9853053	The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 2'-(trifluoromethyl)biphenyl-2-carboxylic acid with the secondary amino group of 2-{[4-(4-{[2-(3-aminopropyl)cyclohexyl]amino}phenyl)biphenyl-2-yl]methyl}piperidin-1-amine. Used as a complement to a low-fat diet and other lipid-lowering treatments in patients with homozygous familial hypercholesterolemia. It has a role as an anticholesteremic drug and a MTP inhibitor. It is a member of piperidines, an aromatic amide, a biphenylylpiperidine, a member of (trifluoromethyl)benzenes, a tertiary amino compound and a secondary carboxamide. It is a conjugate base of a lomitapide(1+).	N/A
89216	The molecule is the N-acetyl derivative of tyrosine. It has a role as an EC 2.1.1.4 (acetylserotonin O-methyltransferase) inhibitor. It is a conjugate acid of a N-acetyltyrosinate.	N/A
91760	The molecule is an aromatic ketone that is cyclohexa-1,3-dione in which one of the hydrogens at position 2 is substituted by a 4-(methanesulfonyl)-2-chlorobenzoyl group. It has a role as a herbicide, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor, a xenobiotic, an environmental contaminant and a carotenoid biosynthesis inhibitor. It is a sulfone, an aromatic ketone, a member of monochlorobenzenes and a beta-triketone. It derives from a benzophenone.	N/A
135567475	The molecule is a glycophytoceramide having a 4-O-[3-(4-methylphenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.	N/A
86289949	The molecule is an organic cation obtained by protonation of the four primary amino groups of N(4)-bis(aminopropyl)spermidine. It has a role as a bacterial metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N(4)-bis(aminopropyl)spermidine.	N/A
21158466	The molecule is a hydroperoxyicosatetraenoate that is the conjugate base of (5S)-hydroperoxy-(6E,8Z,11Z,14Z)-icosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5(S)-HPETE.	N/A
68911	The molecule is an artemisinin derivative in which the lactone of (+)-artemisinin has been converted into the corresponding lactol 2-methoxyethyl ether. It derives from a (+)-artemisinin.	N/A
72193672	The molecule is a glycosyloxyflavone that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by an aryl beta-D-glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a dihydroxyflavone, a glycosyloxyflavone, a monomethoxyflavone and a monosaccharide derivative. It derives from an isovitexin.	N/A
50909875	The molecule is a glycoside formed by successive (1->3) linkage of glucose, rhamnose and ribitol, which is then converted to its 2-deoxy derivative. It has a role as a hapten. It is a glycoside and a tetrasaccharide. It derives from a ribitol.	N/A
440033	The molecule is the L-enantiomer of 3-oxobutanoic acid. It has a role as an Escherichia coli metabolite, a human metabolite and a mouse metabolite. It derives from a butyric acid. It is a conjugate acid of a L-3-oxobutanoate. It is an enantiomer of a D-3-oxobutanoic acid. It is a tautomer of a L-2-amino-3-oxobutanoic acid zwitterion.	N/A
58891638	The molecule is an organic cation obtained by protonation of the pyridine nitrogen of dabigatran etexilate. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a dabigatran etexilate.	N/A
5287939	The molecule is a cholesterol ester obtained by the formal condensation of cholesterol with palmitoleic acid. It has a role as a mouse metabolite. It derives from a palmitoleic acid.	N/A
1292	The molecule is a 2-hydroxy monocarboxylic acid that is phenylacetic acid in which one of the benzylic hydrogens has been replaced by a hydroxy group. It is a 2-hydroxy monocarboxylic acid and a member of benzyl alcohols. It derives from an acetic acid. It is a conjugate acid of a mandelate.	N/A
70678883	The molecule is an amino trisaccharide consisting of alpha-L-fucopyranosyl, 2-acetamido-2-deoxy-3-O-alpha-L-rhamnopyranosyl and 2-acetamido-2-deoxy-D-glucopyranosyl residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is a member of acetamides, an amino trisaccharide and a glucosamine oligosaccharide.	N/A
92136174	The molecule is a branched amino oligosaccharide (tetracosasaccharide) consisting of a linear trisaccharide unit of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-beta-D-glucosamine residues, connected by (1->3) linkages, to the beta-D-mannose residue of which are linked (1->3) and (1->6) alpha-D-mannose residues, the one at O-2 being substituted at O-2 by a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl hexasaccharide unit and the one at O-6 being substituted also at both O-2 and O-6 by beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl hexasaccharide units, while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino oligosaccharide and a glucosamine oligosaccharide.  Based on the above examples, analyse the similarities and differences between the examples and finally generate a caption for the molecule: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C	N/A
56927824	The molecule is an iminium ion obtained by protonation of the imino group of 2-methyl-6-(phenylethynyl)pyridine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a 2-methyl-6-(phenylethynyl)pyridine.	N/A
91855664	The molecule is a trisaccharide consisting of beta-D-galactopyranose, beta-D-galactopyranose and D-glucopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds in which the hydroxy group at position 3 of the D-glucopyranose moiety has been glycosylated by a D-glycero-alpha-D-manno-heptopyranosyl group. It has a role as an Escherichia coli metabolite.	N/A
240	The molecule is a hydroxybenzaldehyde carrying a hydroxy substituent at position 2. It has a role as a nematicide and a plant metabolite.	N/A
10931377	The molecule is an epoxide that is oxirane substituted by a but-1-en-2-yl and a methyl group at positions 2 and 3 respectively (the 2R,3R-stereoisomer). It derives from a hydride of a but-2-ene.	N/A
75734	The molecule is an oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a tautomer of a 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one, a 9H-purine-2,6,8-triol, a 7H-purine-2,6,8-triol, a 1H-purine-2,6,8-triol and a 5,7-dihydro-1H-purine-2,6,8(9H)-trione.	N/A
86289750	The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (9R)-9-hydroxynonanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (9R)-9-hydroxynonanoic acid and an ascr#16.	N/A
118797913	The molecule is an L-lysine derivative in which the epsilon-amino group of L-lysine is substituted with a (2-amino-4-oxo-3,4-dihydropteridin-6-yl)oxy group. It has a role as a Mycoplasma genitalium metabolite. It is a monocarboxylic acid, a L-lysine derivative, a member of pyrimidines, an aromatic ether and a secondary carboxamide. It derives from a 2-aminopteridin-4(3H)-one.	N/A
3016406	The molecule is a oxazolidinone that is 1,3-oxazolidin-2-one substituted at position 4 by an amino(2-morpholinylethyl)methyl group. An antibacterial, it is used in the treatment of urinary tract infections and skin infections. It has a role as an antibacterial drug, an EC 2.5.1.6 (glutamate--ammonia ligase) inhibitor and a drug allergen. It is a member of morpholines, a oxazolidinone and a primary amino compound.	N/A
72715779	The molecule is a branched decasaccharide consisting of two repeating tetrasaccharide units; isolated from phage P22 endo-rhamnosidase cleaved S. typhimurium O-polysaccharide chains. It has a role as an epitope.	N/A
5424	The molecule is the pentahydrate of tetrahydroxy-1,4-benzoquinone. The number of water molecules of crystallization (w) is variable, although most commonly the pentahydrate is formed in the solid phase. It contains a tetrahydroxy-1,4-benzoquinone.	N/A
91997555	The molecule is an organic chloride salt that is the monochloride salt of methyl violet 2B. It has a role as an antineoplastic agent, a fluorochrome and a histological dye. It contains a methyl violet 2B(1+).	N/A
480859	The molecule is a member of the class of 1-benzofurans that is 2,3-dihydro-1-benzofuran substituted by a hydroxy group at position 6, a methoxy group at position 4, a prenyl group at position 5 and a 2,4-dihydroxyphenyl group at position 2 (the S stereoisomer). Isolated from Cecilia tinctoria and Glycyrrhiza uralensis, it exhibits anti-HSV-1 activity. It has a role as a metabolite and an anti-HSV-1 agent. It is a member of 1-benzofurans, a member of resorcinols and an aromatic ether.	N/A
65858	The molecule is a naphthalenesulfonic acid that is 1-naphthalenesulfonic acid substituted by an ethyl, isopropyl and a methyl group at positions 3, 7 and 8 respectively. It has a role as an anticoronaviral agent and an EC 3.4.23.46 (memapsin 2) inhibitor. It is a naphthalenesulfonic acid and a member of naphthalenes. It is a conjugate acid of an egualen(1-).	N/A
16441	The molecule is a heteroarenecarbaldehyde that is cyclohex-1-ene substituted by a methyl group at position 4 and a prop-1-en-1-yl group at position 1 which in turn is substituted by a formyl group at position 3. It is a metabolite of citronellal. It has a role as a xenobiotic metabolite. It is a heteroarenecarbaldehyde and a cycloalkene.	N/A
34230	The molecule is a polyketide and macrolide antibiotic produced by the fermentation broth of Streptomyces sp. KORDI-5117. It exhibits antifungal and antitumour activity against the human colon adenocarcinoma. It has a role as a metabolite, an antimicrobial agent, an antifungal agent and an antineoplastic agent. It is a polyketide, a macrolide, a glycoside and an ether.	N/A
146672232	The molecule is a member of the class of xanthones that is (1S,2S)-2,3,4,9-tetrahydro-1H-xanthene-1-carboxylic acid substituted by hydroxy groups at positions 1 and 8, a methyl group at position 6 and an oxo group at position 9. It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of xanthones, a carboxylic acid, a member of phenols and a secondary alcohol.	N/A
129626820	The molecule is a N-acylglycinate that is the conjugate base of 7-oxoglycolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7-oxoglycolithocholic acid.	N/A
185588	The molecule is a 2-(4-chloro-2-methylphenoxy)propanoic acid that is the (R)-enantiomer of mecoprop. It is a conjugate acid of a (R)-2-(4-chloro-2-methylphenoxy)propanoate. It is an enantiomer of a (S)-mecoprop.	N/A
440192	The molecule is the benzyl ester of methyl-2-oxobutanoic acid. It derives from a methyl-2-oxobutanoic acid.	N/A
442333	The molecule is a bisbenzylisoquinoline alkaloid that is (1beta)-berbaman which has been substituted by methoxy groups at positions 6, 6', and 12 and by a hydroxy group at position 7. Isolated from Stephania tetrandra, it has been found to possess neuroprotective and anti-tumour activity. It has a role as an antineoplastic agent, an anti-inflammatory agent, an antioxidant, an anti-HIV-1 agent, a neuroprotective agent and a plant metabolite. It is a macrocycle, a bisbenzylisoquinoline alkaloid and an aromatic ether.	N/A
56927916	The molecule is a hydroxy fatty acid anion that is the conjugate base of 6-hydroxy-3,7-dimethyloctanoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 6-hydroxy-3,7-dimethyloctanoic acid.	N/A
135398513	The molecule is an oxopurine that is guanine substituted at position 9 by a 2-(2-hydroxyethoxy)ethoxy group. Ganciclovir is an antiviral drug used to treat or prevent AIDS-related cytomegalovirus infections. It has a role as an antiinfective agent and an antiviral drug. It is an oxopurine and a member of 2-aminopurines. It derives from a guanine.	N/A
135103	The molecule is a tripeptide composed of L-alanine, glycine, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a glycine and a L-serine.	N/A
4687	The molecule is a trimethylxanthine in which the three methyl groups are located at positions 1, 3, and 7. A purine alkaloid that occurs naturally in tea and coffee. It has a role as a central nervous system stimulant, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an adenosine receptor antagonist, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, a ryanodine receptor agonist, a fungal metabolite, an adenosine A2A receptor antagonist, a psychotropic drug, a diuretic, a food additive, an adjuvant, a plant metabolite, an environmental contaminant, a xenobiotic, a human blood serum metabolite, a mouse metabolite and a mutagen. It is a purine alkaloid and a trimethylxanthine.	N/A
3083930	The molecule is a triterpenoid that is 2,3-dihydronalasten-3-ol substituted by an additional hydroxy group at position 16 (3beta,20S stereoisomer). Isolated from the roots of Breynia fruticosa, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a secondary alcohol, a triterpenoid and a diol. It derives from a hydride of a nalastenane.	N/A
5281674	The molecule is a trihydroxyflavone that consists of flavone substituted by hydroxy groups at positions 5, 6 and 8. It has a role as a plant metabolite.	N/A
14016224	The molecule is a steroid glucosiduronic acid that is 2-hydroxyestrone having a single beta-D-glucuronic acid residue attached at position 2. It is a beta-D-glucosiduronic acid, a 2-hydroxy steroid, a steroid glucosiduronic acid and a 17-oxo steroid. It derives from a 2-hydroxyestrone. It is a conjugate acid of a 2-hydroxyestrone 2-O-(beta-D-glucuronide)(1-).	N/A
16091524	The molecule is an O-acyl carbohydrate that is beta-D-glucose attached to (3,4,5-trihydroxyphenyl)acetyl residue at position 6 via a glycosidic linkage. Isolated from Acacia mearnsii, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a monosaccharide derivative, a member of catechols and an O-acyl carbohydrate. It derives from a 3-(3,4,5-trihydroxyphenyl)acetic acid.	N/A
71728437	The molecule is a 2,3-diacyl-sn-glycerol that has oleoyl and stearoyl as 2- and 3-acyl groups respectively. It is a 2,3-diacyl-sn-glycerol and a 1-stearoyl-2-oleoylglycerol. It is an enantiomer of a 1-stearoyl-2-oleoyl-sn-glycerol.	N/A
45266859	The molecule is a branched twelve-membered oligosaccharide phosphate consisting of three galactose residues, two glucose residues, three L-glycero-alpha-D-manno-heptose residues (two of which are phosphoethanolamine-substituted on O-3), two 3-deoxy-D-manno-oct-2-ulosonic acid residues and two glucosamine residues, one of which is at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F470.	N/A
92136184	The molecule is a mycolate ester formed by esterification of (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid with the 6-OH of beta-D-glucose. It has a role as an antigen. It derives from a beta-D-glucose and a (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid.	N/A
8691	The molecule is a hydrochloride that is the monohydrochloride salt of phenazopyridine. It has a role as an anticoronaviral agent and a local anaesthetic. It contains a phenazopyridine(1+).	N/A
5460822	The molecule is the dihydrate of the sodium salt of L-tyrosine. It has a role as a nutraceutical. It contains a sodium L-tyrosinate(1-).	N/A
445408	The molecule is a pyrimidine nucleoside in which thymine is attached to ribofuranose via a beta-N(1)-glycosidic bond. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a thymine.	N/A
24857881	The molecule is an azaphilone that is the 5'-epimer of chaetoviridin A. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a beta-hydroxy ketone, a delta-lactone, an enone, an organic heterotetracyclic compound, an oxacycle, an organochlorine compound and an azaphilone.	N/A
643965	The molecule is a 1-phosphatidyl-1D-myo-inositol 4-phosphate in which both phosphatidyl acyl groups are specified as hexadecanoyl (palmitoyl). It is a 1-phosphatidyl-1D-myo-inositol 4-phosphate and a 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-4'-phosphate). It derives from a hexadecanoic acid.	N/A
46931145	The molecule is an organophosphate oxoanion obtained by removal of the proton from the phosphate group of 5-hydroxybenzimidazolylcob(I)amide. It is a conjugate base of a 5-hydroxybenzimidazolylcob(I)amide.	N/A
11860154	The molecule is an organic cation that is the conjugate acid of salutaridine, obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a salutaridine.	N/A
24970705	The molecule is a tricyclic diterpenoid that is a carboxylic ester obtained by the formal condensation of the carboxy group of malonic acid with the hydroxy group of the tricyclic diterpenoid isolated from the roots of Rubia yunnanensis. It has been shown to exhibit cytotoxicity against human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a cyclic ether, a tricyclic diterpenoid, a dicarboxylic acid monoester and an olefinic compound. It derives from a malonic acid.	N/A
12574	The molecule is a member of the class of 3-nitrobenzenes that is 3-nitrobenzene in which one of the hydrogens that is meta to the nitro group has been replaced by an iodine atom. It is a member of 3-nitrobenzenes and an organoiodine compound.	N/A
545690	The molecule is a triacyl-sn-glycerol in which the which the acyl groups at positions 1 and 2 are specified as hexadecanoyl, while that at position 3 is specified as octadecanoyl It has a role as a human blood serum metabolite and a Caenorhabditis elegans metabolite. It is a triacylglycerol 52:0 and a triacyl-sn-glycerol.	N/A
10009567	The molecule is a member of the class of tetracenomycins that is tetracenomycin F1 in which the methoxy group attached to the phenyl ring is replaced by a beta-D-apiosyl group. It has a role as a bacterial metabolite. It is an enol ether, a member of phenols, a tetracenomycin, a cyclic ketone, an enone, an aromatic ether and a beta-D-apioside. It derives from a tetracenomycin F1.	N/A
5651756	The molecule is a monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of N-cinnamoylglycine. It has a role as a metabolite. It is a conjugate base of a N-cinnamoylglycine.	N/A
480787	The molecule is a member of the class of coumarins that is coumarin substituted by methoxy groups at positions 5 and 7, a prenyl group at position 6 and a 2,4-dihydroxyphenyl group at position 3. Isolated from Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite. It is a member of coumarins, an aromatic ether and a member of resorcinols. It derives from a coumarin.	N/A
121232664	The molecule is a polyunsaturated fatty acid that is deca-2,4,8-trienoic acid substituted by hydroxy groups at positions 3 and 10 (the 2E,4Z,8E stereoisomer). It has been isolated from Zanthoxylum piperitum. It has a role as a metabolite and a plant metabolite. It is a polyunsaturated fatty acid, a dihydroxy fatty acid and a medium-chain fatty acid.	N/A
6438398	The molecule is the all-trans-isomer of 8-palmitoylretinol. It has a role as a human metabolite. It is an 8-palmitoylretinol and a retinyl palmitate.	N/A
6971050	The molecule is a D-alpha-amino acid zwitterion that is D-threonine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-threonine.	N/A
6443013	The molecule is a 13-HODE in which the stereocentre at position 13 has S-configuration. It is a conjugate acid of a 13(S)-HODE(1-).	N/A
22642043	The molecule is an aryl sulfate that is 3-hydroxypyridine in which the hydroxy group has been replaced by a sulfooxy group. It has a role as a human xenobiotic metabolite. It is an aryl sulfate and a member of pyridines. It derives from a 3-hydroxypyridine. It is a conjugate acid of a 3-hydroxypyridine sulfate(1-).	N/A
146672236	The molecule is a phenolate anion resulting from the deprotonation of the phenolic hydroxy group that is ortho to the aromatic ketone group of (3-chloro-2,4,6-trihydroxyphenyl)hexan-1-one. The major species at pH 7.3. It is a conjugate base of a (3-chloro-2,4,6-trihydroxyphenyl)hexan-1-one.	N/A
104730	The molecule is a nickel group element atom and a metal allergen. It has a role as a micronutrient and an Escherichia coli metabolite.	N/A
5357283	The molecule is an alkyl cinnamate obtained by the formal condensation of carboy group of trans-ferulic acid with methanol. It has a role as a plant metabolite. It is an alkyl cinnamate, a member of phenols and an aromatic ether. It derives from a trans-ferulic acid.	N/A
87206149	The molecule is a 2-hydroxy fatty acid that is trans-2-dodecenoic acid in which one of the methyl hydrogens at position 10 has been replaced by a hydroxy group. It is a 2-hydroxy fatty acid, a medium-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid, an enol and a hydroxy monounsaturated fatty acid. It derives from a trans-2-dodecenoic acid. It is a conjugate acid of a 2-hydroxydodec-2-enoate. It is a tautomer of a 2-oxododecanoic acid.	N/A
5282432	The molecule is a hydrochloride resulting from the formal reaction of equimolar amounts of neticonazole and hydrogen chloride. An inhibitor of P450-dependent C-14alpha-demethylation of lanosterol (preventing conversion to ergosterol and inhibiting cell wall synthesis in fungi), it is used in Japan as an antifungal drug for the treatment of superficial skin infections. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal drug. It contains a neticonazole(1+).	N/A
9830520	The molecule is a fourth-generation cephalosporin antibiotic having {[2-(2-morpholin-4-yl)-1H-pyrazol-1-ylmethyl]methyl}-[2-(methoxyimino)acetyl]amino and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. It is a cephalosporin, a member of thiadiazoles, an imidazopyrazole and an oxime O-ether.	N/A
6420241	The molecule is a fatty nitrile obtained by formal condensation of the carboxy group of oleic acid with ammonia. It has a role as a plant metabolite. It derives from an oleic acid.	N/A
12304609	The molecule is a eudesmane sesquiterpenoid in which the eudesmane skeleton carries a hydroxy substituent at C-11 and has a double bond between C-4 and C-5. It has a role as a volatile oil component.	N/A
91845897	The molecule is a linear amino pentasaccharide comprising one unit of N-acetyl-alpha-D-galactosamine, two units of alpha-D-galactose, and two units of beta-D-glucose, linked sequentially (1->3), (1->3) and (1->4). It is an amino pentasaccharide and a galactosamine oligosaccharide.	N/A
72193723	The molecule is an acyl-CoA oxoanion that is the pentaanion of (S)-3-hydroxydecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxydecanedioyl-CoA.	N/A
13475120	The molecule is a brassinosteroid, a 2alpha-hydroxy steroid, a 3alpha-hydroxy steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a 6-oxo steroid. It has a role as a plant growth stimulator.	N/A
12835430	The molecule is a phenylpropanoid that is trans-p-coumaryl alcohol in which the hydrogen from the allylic hydroxy group is replaced by an acetyl group. It is a phenylpropanoid, a member of phenols and an acetate ester. It derives from a trans-p-coumaryl alcohol.	N/A
86289524	The molecule is a phenolate anion that is the conjugate base of 5-hydroxyxanthotoxin, obtained by deprotonation of the phenolic hydroxy group; major species at pH 7.3. It is a conjugate base of a 5-hydroxyxanthotoxin.	N/A
52925127	The molecule is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid. It is a tautomer of a 1-(1Z-hexadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion.	N/A
131953084	The molecule is a steroid glucuronide anion that is the conjugate base of calcitriol 25-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from a calcitriol. It is a conjugate base of a calcitriol 25-O-(beta-D-glucuronide).	N/A
42603598	The molecule is the stable isotope of magnesium with relative atomic mass 24.979684, 99.8 atom percent natural abundance and nuclear spin 5/2.	N/A
16203739	The molecule is a hydrate that is the monohydrate form of irinotecan hydrochloride. Used (in the form of the hydrate) for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. It has a role as an antiemetic and a neurokinin-1 receptor antagonist. It contains an irinotecan hydrochloride.	N/A
9543319	The molecule is dicarboxylate anion of cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid.	N/A
1865	The molecule is a pyrimidone that is thymine which is substituted at position 6 by a 3-hydroxypropyl group. It is a primary alcohol and a pyrimidone. It derives from a thymine.	N/A
11546620	The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4-{2-[3-(morpholin-4-yl)ethyl]phenyl}benzoic acid with the amino group of L-threonine amide. An inhibitor of teichoic acid biosynthesis. It has a role as a teichoic acid biosynthesis inhibitor. It is a member of morpholines, a monocarboxylic acid amide, a nitrile and a L-threonine derivative.	N/A
124079383	The molecule is a beta-D-glucosylceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of beta-D-glucosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from a sphinga-4E,14Z-dienine and an icosanoic acid.	N/A
115245	The molecule is a bile acid glycine conjugate having lithocholic acid as the bile acid component. It has a role as a human metabolite. It derives from a lithocholic acid and a glycolithocholic acid. It is a conjugate acid of a glycolithocholate.	N/A
135956784	The molecule is a tripeptide consisting of AcTyrGlyGly with a (4-carboxyphenyl)diazenyl group at the 3-position on the tyrosine phenyl ring. It is a tripeptide and a monoazo compound.	N/A
132282128	The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#11-CoA; major species at pH 7.3. It is a conjugate base of an oscr#11-CoA.	N/A
51041098	The molecule is a sesquiterpene lactone that is a 3alpha-hydroxy epimer of arbusculin A. Isolated from Saussurea lappa, it exhibits inhibitory activity against melanogenesis. It has a role as a metabolite and a melanin synthesis inhibitor. It is an organic heterotetracyclic compound, a spiro compound, a cyclic ether and a sesquiterpene lactone.	N/A
5288076	The molecule is an anthracycline that is the 4'-epi-isomer of aclacinomycin A. It has a role as an antineoplastic agent and a metabolite. It is an aminoglycoside, an anthracycline, a deoxy hexoside, a monosaccharide derivative, a member of phenols, a tertiary alcohol, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from an aklavinone. It is a conjugate base of a 4'-epi-aclacinomycin A(1+). It is a tautomer of a 4'-epi-aclacinomycin A zwitterion.	N/A
5459811	The molecule is a squalene triterpenoid obtained by formal epoxidation across the 2,3 C=C bond of squalene. It is an epoxide and a squalene triterpenoid. It derives from a hydride of a squalene.	N/A
90470232	The molecule is a hydrate that is the dihydrate form of manganese(II) chloride. It has a role as a nutraceutical and a MRI contrast agent. It is a hydrate, an inorganic chloride and a manganese coordination entity. It contains a manganese(II) chloride.	N/A
86289431	The molecule is a cationic sphingoid that is the conjugate acid of L-erythro-sphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a L-erythro-sphingosine.	N/A
119249	The molecule is the cation of rare earth metal niobium(III) with an atomic number 43. It is a niobium cation and a trivalent inorganic cation.	N/A
22563	The molecule is a diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by an isopropyl group at the amino nitrogen and a chloro group at position 6. It is metabolite of the herbicide isoproturon. It has a role as a marine xenobiotic metabolite. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine.	N/A
52922491	The molecule is a phosphatidylcholine 35:2 in which the acyl groups specified at positions 1 and 2 are heptadecanoyl and (9Z,12Z)-octadecadienoyl respectively. It derives from a heptadecanoic acid and a linoleic acid.	N/A
6994839	The molecule is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the two amino groups of (5S)-5-hydroxy-L-lysine: major species at pH 7.3. It is a conjugate acid of a (5S)-5-hydroxy-L-lysine.	N/A
71464625	The molecule is a tetrapeptide composed of L-aspartic acid, two L-leucine units, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine and a L-serine.	N/A
18596452	The molecule is a purine ribonucleoside 5'-monophosphate that is IMP in which the hydrogen at position 7 on the purine fragment is replaced by a methyl group. It derives from an IMP. It is a conjugate acid of a 7-methyl-IMP(2-).	N/A
121490127	The molecule is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 13(S)-HPODE with methanol. It derives from a methyl linoleate and a 13(S)-HPODE.	N/A
92729	The molecule is an alpha-tocopherol that has R,R,R configuration. The naturally occurring stereoisomer of alpha-tocopherol, it is found particularly in sunflower and olive oils. It has a role as an antioxidant, a nutraceutical, a vitamin, an antiatherogenic agent, an EC 2.7.11.13 (protein kinase C) inhibitor, an anticoagulant, an immunomodulator, an antiviral agent, a micronutrient and an algal metabolite. It is an enantiomer of a (-)-alpha-tocopherol.	N/A
135510207	The molecule is an aminopyrimidine that is pyrimidin-2-ol having amino and isopropylamino groups at positions 4 and 6 respectively. It has a role as a metabolite. It is an aminopyrimidine, a pyrimidone and a secondary amino compound.	N/A
440349	The molecule is a N-acyl-L-glutamic acid and a tricarboxylic acid. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a N-(3-carboxylatopropanoyl)-L-glutamate(3-).	N/A
16061132	The molecule is a hydroxyicosapentaenoic acid that consists of 5Z,8Z,11Z,14Z,16E-icosapentaenoic acid bearing an additional 18-hydroxy substituent. It has a role as a mouse metabolite. It is a HEPE and a hydroxy polyunsaturated fatty acid.	N/A
44229184	The molecule is an organophosphate oxoanion that is a trianion arising from deprotonation of the carboxylic acid and diphosphate groups of N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate. It is a conjugate base of a N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate.	N/A
6570	The molecule is an enone that is prop-2-ene substituted by an oxo group at position 1. It has a role as a toxin, a human xenobiotic metabolite and a herbicide.	N/A
52928818	The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and myristoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a tetradecanoate ester. It derives from a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-myristoyl-sn-glycero-3-phosphate(2-).	N/A
251590	The molecule is a 3-hydroxy steroid that is 17alpha-estradiol substituted at position 16 by an allyloxy group. It has a role as a xenobiotic metabolite and an estrogen. It is a 3-hydroxy steroid, a 16alpha-hydroxy steroid, a 17alpha-hydroxy steroid and an aromatic ether. It derives from a 17alpha-estradiol.	N/A
44140558	The molecule is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an organic cation.	N/A
135420630	The molecule is an oxopurine in which the purine ring is substituted by oxo groups at positions 2 and 6, and by an amino group at position 8. It is a purine nucleobase and an oxopurine. It is a tautomer of a 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one, a 9H-purine-2,6,8-triol, a 7H-purine-2,6,8-triol, a 1H-purine-2,6,8-triol and a 5,7-dihydro-1H-purine-2,6,8(9H)-trione.	N/A
637090	The molecule is a but-2-enoic acid having a trans-double bond at position 3. It is a conjugate acid of an isocrotonate.	N/A
16722151	The molecule is an organic heterooctacyclic compound that is 1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of 1-(2,5-dimethoxyethyl)-4-(methylamino)-2-oxopiperidine-3-carboxylic acid (the 2R,5R,2'R diastereoisomer). It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor, an antineoplastic agent and an apoptosis inducer. It is an indolocarbazole, an organic heterooctacyclic compound, a piperidinecarboxamide, a tertiary amino compound and a hemiaminal ether.	N/A
91825677	The molecule is a lipid A derivative that consists of a branched nonasaccharide phosphate made up from three D-galactose residues, three N-acetyl-D-glucosamine residues, a D-glucose residue and two L-glycero-D-manno-	N/A
440333	The molecule is an alpha-glutamylpeptide consisting of two L-glutamic acid residues linked by a peptide bond with the amino group of the second residue being substituted on nitrogen by a succinyl group. It is an intermediate in the microbial metabolism of glutamine. It has a role as a bacterial metabolite. It is a conjugate acid of a N-succinyl-LL-2,6-diaminopimelate(2-).	N/A
52927246	The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively. It is a conjugate acid of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).	N/A
6559	The molecule is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by an isopropyl group. It has a role as a pheromone and a flavouring agent. It derives from an acetonitrile.	N/A
91825679	The molecule is a heterodetic cyclic peptide that is an intermediate in the biosynthesis of nosiheptide by Streptomyces actuosus. It has a role as a bacterial metabolite. It is an azamacrocycle, a heterodetic cyclic peptide and an oxaspiro compound.	N/A
53239742	The molecule is a fifteen-membered glycopeptide comprising glycyl, cyclopropylglycyl, alanyl, glycyl, 4-pyridylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.	N/A
6537198	The molecule is an indolylmethylglucosinolic acid that is glucobrassicin bearing a hydroxy substituent at position 3 on the indole ring. It is an indolyl carbohydrate and an indolylmethylglucosinolic acid. It derives from a glucobrassicin. It is a conjugate acid of a 3-hydroxyglucobrassicin(1-).	N/A
52921890	The molecule is a member of the class of resolvins that is (6Z,8E,10E,14Z,16E)-icosapentaenoic acid carrying three hydroxy substituents at positions 5, 12, and 18 (the 5S,12R,18S stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a nonclassic icosanoid, a triol, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (18S)-resolvin E1(1-).	N/A
11629084	The molecule is a cinnamate ester obtained by the formal condensation of the hydroxy group at position 1 of (-)-epigallocatechin with the carboxy group of trans-caffeic acid. It is isolated from Acacia mearnsii and exhibits significant inhibitory activity against alpha-amylase. It has a role as a metabolite and an EC 3.2.1.1 (alpha-amylase) inhibitor. It is a cinnamate ester, a polyphenol, a member of flavans and a member of 3'-hydroxyflavanones. It derives from a (-)-epigallocatechin and a trans-caffeic acid.	N/A
129626825	The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of S-polyprenyl-L-cysteine; major species at pH 7.3. It is an amino acid zwitterion and a S-polyprenyl-L-cysteine zwitterion. It is a tautomer of a S-polyprenyl-L-cysteine.	N/A
2911	The molecule is a piperidine substituted at position 1 by a 3-hydroxy-3,3-diphenylpropyl group. It has a role as a muscle relaxant and an antiparkinson drug. It is a tertiary alcohol and a member of piperidines.	N/A
129011031	The molecule is conjugate base of 2-[(3S)-3-hydroxy-3-{[(2S)-2-amino-2-carboxyethyl]amino}propanoyl]glutaric acid. It is a conjugate base of a 2-[(3S)-3-hydroxy-3-{[(2S)-2-amino-2-carboxyethyl]amino}propanoyl]glutaric acid.	N/A
8174	The molecule is a fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of ten carbon atoms. It has been isolated as a component of volatile oils from plants like Hordeum vulgare. It has a role as a plant metabolite and a volatile oil component. It derives from a hydride of a decane.	N/A
44587217	The molecule is a 3-oxo Delta(4)-steroid that is 3-oxo-5beta-pregn-4-en-20-one in which the pro-S hydrogen at position 20 has been replaced by a N-formylamino group. It has a role as a human metabolite. It is a 3-oxo-Delta(4) steroid, an amino acid amide and a tertiary amino compound. It derives from a progesterone.	N/A
8316	The molecule is a naphthalenesulfonic acid that is naphthalene-2-sulfonic acid substituted by an amino and a hydroxy group at positions 1 and 4 respectively. It has a role as a metabolite. It is an aminonaphthalene, a naphthalenesulfonic acid and a member of naphthols.	N/A
57339289	The molecule is an organic cation obtained by protonation of the amino groups of 2'-N-acetylparomamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2'-N-acetylparomamine.	N/A
10334284	The molecule is a member of the class of anthracenones that is 3,4-dihydroanthracen-1(2H)-one which is substituted by hydroxy groups at positions 3, 6, 8, and 9, a methoxy group at position 7, and methyl groups at positions 3 and 8 (the 3S enantiomer). It has a role as an antifungal agent, a fungal metabolite and an antimicrobial agent. It is an anthracenone, a member of phenols, an aromatic ether and a member of methoxybenzenes.	N/A
9810996	The molecule is a dipeptide composed of N-benzoyl-L-phenylalanine and N-tert-butyl-L-alpha-aspartyl residues joined by a peptide linkage. It is a dipeptide, a carboxylic acid, a methyl ester and a carboxamide.	N/A
51351812	The molecule is the linear tetrapyrrole anion that is dinoflagellate luciferin protonated to pH 7.3. It is a conjugate base of a dinoflagellate luciferin.	N/A
5461136	The molecule is an arsenite ion resulting from the removal of a proton from two of the hydroxy groups of methylarsonic acid. It is an arsenite ion and a one-carbon compound. It is a conjugate base of a methylarsonic acid. It is a conjugate acid of a methylarsonate(3-).	N/A
54749447	The molecule is a tricarboxylic acid trianion resulting from deprotonation of the three carboxy groups of 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid; major species at pH 7.3. It is a conjugate base of a 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid.	N/A
70697865	The molecule is a steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a benzoate ester, a cholestanoid and a steroid saponin. It derives from a 3,4,5-trimethoxybenzoic acid.	N/A
331383	The molecule is a 3-oxo Delta(4)-steroid that is cortisone in which the hydroxy group at position 11 has been oxidised to the corresponding aldehyde. It is an 11-oxo steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a steroid aldehyde, a 21-hydroxy steroid and a tertiary alpha-hydroxy ketone. It derives from a cortisone.	N/A
10316307	The molecule is an imidazobenzodiazepine that is midazolam which is substituted by a hydroxy group at position 4. It is the minor hydroxylated metabolite of the anesthetic, midazolam. It has a role as a drug metabolite, a human blood serum metabolite and a human urinary metabolite. It is an imidazobenzodiazepine, an organochlorine compound, a member of monofluorobenzenes and an organic hydroxy compound. It derives from a midazolam.	N/A
11954144	The molecule is an androstanoid that is testosterone in which the hydrogen at the 16alpha position is replaced by a fluoro group. A potent and selective inhibitor of aromatase (EC 1.14.14.14), it is used in the treatment of advanced breast cancer. It has a role as an EC 1.14.14.14 (aromatase) inhibitor, an antineoplastic agent, an androgen and an antihypertensive agent. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, an androstanoid, a fluorinated steroid and a tertiary alpha-hydroxy ketone. It derives from a testosterone.	N/A
2531	The molecule is an organic cation that is imidazolium substituted at positions 1 and 4 by 2-[2-(2,4-dichlorophenoxy)ethyl]-2-(4-chlorophenyl)ethyl and 4-chlorobenzyl groups respectively. It is an imidazolium ion, an organic cation and a dichlorobenzene.	N/A
6726	The molecule is an N-alkylpiperazine that is piperazine substituted by a diphenylmethyl group at position 1 and a methyl group at position 4. It has a role as an antiemetic, a H1-receptor antagonist, a cholinergic antagonist and a central nervous system depressant.	N/A
134814695	The molecule is an organophosphate oxoanion that is the dianion resulting from the removal of a proton from the phosphate group as well as deprotonation of the carboxy group of ditrans,polycis-dodecaprenyl phospho-beta-D-galactopyranuronic acid. It is an organophosphate oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of a ditrans,polycis-dodecaprenyl phosphate-GalA.	N/A
522689	The molecule is a metal fluoride salt with a K(+) counterion. It has a role as a fertilizer. It is a potassium salt and a fluoride salt.	N/A
53344620	The molecule is a member of the class of quinazolines that is quinazoline which is substituted by a (2,6-dimethylpyrrolidin-1-yl)carbonyl group and a [(2S)-2-(pyrrolidin-1-ylcarbonyl)ethyl]nitrilo group at positions 4 and 7, respectively. It is an inhibitor of tyrosine kinases FLT3, PDGFR and KIT. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of quinazolines, a member of pyrrolidines, a tertiary carboxamide, a N-acylpyrrolidine and a secondary carboxamide.	N/A
21976318	The molecule is a 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 3-hydroxy fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 3-hydroxydecanoic acid.	N/A
53860028	The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-proline with the amino group of L-threonine. It derives from a L-proline and a L-threonine.	N/A
70698333	The molecule is a pentacyclic triterpenoid that is beta-amyrin carrying an oxo group at position 28 as well as a hydroxy group at position 30. It is a pentacyclic triterpenoid, a cyclic terpene ketone and an aldehyde. It derives from a beta-amyrin.	N/A
25203302	The molecule is a dibromobenzoate that is the dianion obtained by the deprotonation of the carboxy group as well as the phenolic hydroxy group of 3,5-dibromo-4-hydroxybenzoic acid (dibromohydroquinone). It is a member of benzoates and a dibromobenzoate. It derives from a benzoate and a 2,6-dibromophenol. It is a conjugate base of a 3,5-dibromo-4-hydroxybenzoic acid.	N/A
5941539	The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of (2E)-3-cyano-4-[(2-methylphenyl)(methyl)methyl]-3-methylbut-2-enoic acid with the amino group of 4-amino-2-methylphenol that is substituted at positions 2, 4, and 5 by isopropyl, methyl, and 2-aminovinyl groups, respectively. It is an inhibitor of histone deacetylase isoform 1 (HDAC1) and isoform 3 (HDAC3). It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a nitrile, a secondary carboxamide, a member of phenols, a substituted aniline, an olefinic compound and a primary carboxamide.	N/A
5280891	The molecule is a thromboxane B that is thromboxane B2 in which the double bond at position 5-6 has been reduced to a single bond. It is a thromboxanes B and a hydroxy monocarboxylic acid.	N/A
70698002	The molecule is a pentacyclic triterpenoid that is lup-20(29)-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 23 (the 2alpha,3beta stereoisomer). Isolated from Symplocos lancifolia and Juglans sinensis, it exhibits antioxidant and antimicrobial activities. It has a role as a metabolite, an antibacterial agent, an antifungal agent and an antioxidant. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of a lupane.	N/A
6440428	The molecule is a long chain fatty alcohol that is tetradecanol containing a double bond located at position 12 (the Z-geoisomer). It is a fatty alcohol 14:1 and a long-chain primary fatty alcohol.	N/A
53239710	The molecule is an organophosphate oxoanion that is the trianion of 2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosaminyl undecaprenyl diphosphate arising from deprotonation of carboxy and diphosphate functions; major species at pH 7.3. It is a conjugate base of a 2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosaminyl undecaprenyl diphosphate.	N/A
70679075	The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 18 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.	N/A
5281671	The molecule is an extended flavonoid that consists of a pyranochromane skeleton that is 2H,6H-pyrano[3,2-g]chromen-6-one substituted by geminal methyl groups at position 2, a prenyl group at position 8, hydroxy groups at positions 5 and 8 and a 2,4-dihydroxyphenyl group at position 3. Isolated from Morus alba and Morus species it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is an extended flavonoid, a pyranochromane and a trihydroxyflavone.	N/A
86289120	The molecule is a carbohydrate sulfonate that is D-fructofuranose in which the hydroxy group at position 6 is replaced by a sulfo group. It derives from a D-fructofuranose. It is a conjugate acid of a 6-deoxy-6-sulfo-D-fructofuranose(1-).	N/A
13633097	The molecule is a 2-(2,4-dimethylthiophen-3-yl)-N-[(1-methoxypropan-2-yl)methyl]-N-chloroacetamide that has S configuration. It is the enantiomer of the herbicide (R)-tolclofenac. It is an enantiomer of a (R)-tolclofenac.	N/A
10105842	The molecule is a L-histidine derivative that is N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine in which the hydrogen attached to the imidazole nitrogen has been replaced by a methylsulfanediyl group. A naturally occurring metabolite of histidine synthesized by bacteria and fungi with antioxidant properties. It is found ubiquitously in plants and animals and is present in many human foodstuffs. It has a role as an antioxidant, a fungal metabolite, a plant metabolite, a xenobiotic metabolite and a chelator. It is an amino-acid betaine, a L-histidine derivative and a sulfur-containing amino acid. It is a conjugate base of an ergothioneine(1+). It is a tautomer of an ergothioneine thione form.	N/A
5018	The molecule is a benzazepine that is 6,7-dihydro-1,2,3,4-tetrahydro-1-benzazepine substituted at positions 2, 6 and 7 by phenyl, hydroxy and chloro groups respectively. It is a benzazepine, a member of monochlorobenzenes and a member of phenols.	N/A
70678902	The molecule is a 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the acyl groups at positions 1 and 2 are palmitoyl (hexadecanoyl) and cis-vaccenoyl [(11Z)-octadec-11-enoyl] respectively. Found in Streptococcus pneumoniae. It has a role as a Streptococcus pneumoniae metabolite.	N/A
10465927	The molecule is a tripeptide composed of one glycine and two L-alanine units joined in sequence. It has a role as a metabolite.	N/A
3858	The molecule is a dicarboxylic acid that is malonic acid substituted by a benzyl group at position 3. It has a role as a plant metabolite. It derives from a malonic acid.	N/A
11953899	The molecule is an anthemis glycoside that is found in the cyanogenic achenes of Anthemis altissima. It is an anthemis glycoside, a disaccharide derivative, a nitrile and a cinnamate ester. It derives from a trans-cinnamic acid.	N/A
23706902	The molecule is an organic sodium salt that is a monosodium salt of eurysterol B sulfonic acid. Isolated from an undescribable marine sponge of the genus Euryspongia collected in Palau, it is cytotoxic and exhibits antifungal activity against both amphotericin B-resistant and wild-type strains of Candida albicans. It has a role as a metabolite, an antifungal agent and an antineoplastic agent. It contains a eurysterol B(1-). It derives from a hydride of a 5alpha-cholestane.	N/A
70679234	The molecule is a phenolate anion that is the conjugate base of 2-(2-hydroxyethyl)-3-hydroxy-1,4-naphthoquinone, obtained from the deprotonation of the phenolic hydroxy group at position 3; major species at pH 7.3. It is a conjugate base of a 2-(2-hydroxyethyl)-3-hydroxy-1,4-naphthoquinone.	N/A
12309527	The molecule is a 3beta-hydroxy steroid, a 5beta-hydroxy steroid, an 11alpha-hydroxy steroid and a member of cardenolides. It derives from a hydride of a 5beta-cardanolide.	N/A
5320946	The molecule is a monomethoxyflavone that is quercetin methylated at position 7. It has a role as a metabolite, an antioxidant and an anti-inflammatory agent. It is a 7-hydroxyflavonol, a monomethoxyflavone and a tetrahydroxyflavone. It derives from a quercetin.	N/A
90658487	The molecule is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA.	N/A
25113191	The molecule is a fatty acyl-AMP(1-) obtained by deprotonation of the phosphate OH group of dodecanoyl-AMP; major species at pH 7.3. It is a saturated fatty acyl-AMP(1-) and a medium-chain fatty acyl-AMP(1-). It is a conjugate base of a dodecanoyl-AMP.	N/A
6436173	The molecule is a member of the class of rifamycins that is rifamycin SV lacking the O-methyl group at position 27. It has a role as a bacterial metabolite. It is an acetate ester, a cyclic ketal, a lactam, a macrocycle, a member of rifamycins and a member of pyrroloquinolines. It is a conjugate acid of a 27-O-demethylrifamycin SV(1-).	N/A
97142	The molecule is a tetramethoxyflavone that is flavone substituted by methoxy groups at positions 7, 3', 4' and 5' and a hydroxy group at position 2'. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a tetramethoxyflavone and a monohydroxyflavone. It derives from a flavone.	N/A
136041719	The molecule is the penta-cation resulting from protonation of the five amino groups and deprotonation of the carboxylic acid group of streptothricin D acid. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a streptothricin D acid.	N/A
72193820	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoyl-CoA(4-).	N/A
761520	The molecule is a member of the class of pyridines that is pyridine which is substituted by a (4-methoxyphenyl)sulfanediyl group at position 2. It is a member of pyridines, an aromatic ether and an organic sulfide. It is a conjugate base of a GS4012 free base(1+).	N/A
2723810	The molecule is the sodium salt of formic acid. It has a role as a prodrug, a metabolite, an antidote and a poison. It is an inorganic sodium salt and a one-carbon compound. It derives from a formic acid.	N/A
91819816	The molecule is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (R)-2-hydroxyglutaryl-CoA; major species at pH 7.3. It is a conjugate base of a (R)-2-hydroxyglutaryl-CoA.	N/A
440236	The molecule is an aminoacyl phosphate consisting of N-acetyl-L-gamma-glutamyl phosphate having the phosphate group located at the 4-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a N-acetyl-L-gamma-glutamyl phosphate(3-).	N/A
86583397	The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-epi-5-epi-valiolone 7-phosphate; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2-epi-5-epi-valiolone 7-phosphate.	N/A
9875401	The molecule is a 2-[(4-{1,3-oxazolidin-2-yl}-4-phenylpyridin-3-yl)methyl]-5-[(2-chlorothiophen-3-yl)carbamoyl]pyrrolidine-3-carboxamide that is the (S)-enantiomer of prasugrel. It has a role as a platelet aggregation inhibitor and a cardiovascular drug. It is an enantiomer of a (R)-prasugrel.	N/A
440834	The molecule is a catechin that is a flavan substituted by hydroxy groups at positions 3, 3', 4', 5, 5' and 7 (the trans isomaer). It is isolated from Acacia mearnsii. It has a role as a metabolite. It is a catechin and a flavan-3,3',4',5,5',7-hexol.	N/A
86289455	The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 12(S)-HPE(8,10,14)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion, a hydroperoxy fatty acid anion, a hydroperoxyoctadecatrienoate and a hydroperoxy polyunsaturated fatty acid anion. It is a conjugate base of a 12(S)-HPE(8,10,14)TrE.	N/A
5353	The molecule is a member of the class of imidazopyridines that is 5,6-dihydro-imidazo[1,2-a]pyridine substituted at positions 2 and 3 by 6-methoxy-2-sulfanylphenyl and pyridin-4-yl groups respectively. It is a member of imidazopyridines, an aromatic ether, an aryl sulfide and a member of pyridines.	N/A
5283468	The molecule is a 1-monoglyceride resulting from the formal condensation of the carboxy group of oleic acid with one of the primary hydroxy groups of glycerol. It has a role as a plant metabolite and an algal metabolite. It derives from an oleic acid.	N/A
69602	The molecule is a member of the class of imidazoles that is histamine bearing an acetyl substituent on the side-chain nitrogen. It has a role as a metabolite and a histamine agonist. It is a member of imidazoles and a member of acetamides. It derives from a histamine.	N/A
441005	The molecule is a member of the cadinene family of sesquiterpenes in which the double bonds are located at the 4-4a and 7-8 positions, and in which the isopropyl group at position 1 is cis to the hydrogen at the adjacent bridgehead carbon (position 8a). It is a cadinene and a member of hexahydronaphthalenes.	N/A
5707	The molecule is a member of the class of thiadiazoles that is 2,1,3-thiadiazole which is substituted on nitrogen by a 2,5-dimethylphenyl group and at position 4 by a 3-aminopropyl group. It is a member of thiadiazoles, a secondary amino compound and a primary amino compound. It is a conjugate base of a xylazine(1+).	N/A
133052557	The molecule is a member of the class of benzoic acids that is benzoic acid substituted by an acetoxy group at position 3 and a (pentadecyl) group at position 4. Isolated from Acacia mearnsii, it exhibits inhibitory activity against COX-1 and COX-2. It has a role as a metabolite, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is a member of benzoic acids, a member of methoxybenzenes and an acetate ester.	N/A
45480588	The molecule is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.	N/A
10400369	The molecule is a D-fructofuranose 1-phosphate with a beta-configuration at the anomeric position. It has a role as a mouse metabolite. It derives from a beta-D-fructofuranose. It is a conjugate acid of a beta-D-fructofuranose 1-phosphate(2-).	N/A
21625899	The molecule is a tetracyclic triterpenoid isolated from Aglaia foveolata and Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a tertiary alcohol and a member of oxolanes. It derives from a hydride of a dammarane.	N/A
24778881	The molecule is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (15Z)-tetracosenoyl respectively. It derives from an octadecanoic acid and a (15Z)-tetracosenoic acid.	N/A
213043	The molecule is a member of the class of chromenes that is 2H-1-benzopyran-7,8-diol substituted by methoxy groups at positions 2 and 3, a cyclopropyl group at position 5 and a 5,6-diamino-2-(pyrimidin-2-yl)pentan-1-yl group at position 4. It is a member of pyrimidines, a member of chromenes, an aromatic ether, a member of cyclopropanes and an aminopyrimidine.	N/A
10447175	The molecule is a HOTrE that is (10E,12Z,15Z)-octadecatrienoic acid in which the hydroxy substituent is located at position 9. It has a role as a plant metabolite. It is a conjugate acid of a 9-HOTrE(1-).	N/A
5270765	The molecule is an alkaloid of the class of beta-carbolines isolated from Haliclona and Acanthostrongylophora. It exhibits inhibitory activity against Glycogen Synthase Kinase-3 (EC 2.7.11.26). It has a role as an antimalarial, an antineoplastic agent, an anti-HSV-1 agent, an animal metabolite, a marine metabolite and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of beta-carbolines, an alkaloid and a member of isoquinolines.	N/A
49866464	The molecule is a purine ribonucleoside 5'-monophosphate that is AMP substituted at position N-6 by a methyl group. It derives from an adenosine 5'-monophosphate.	N/A
6736	The molecule is an indole alkaloid that is 3,4-dihydroindole substituted by a methyl group at position 3. It has a role as a plant metabolite.	N/A
53354908	The molecule is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3 and 7 and methoxy groups at positions 5 and 6 respectively. 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. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a dihydroxyflavanone, a dimethoxyflavanone and a member of dihydroflavonols. It derives from a (2S)-flavanone.	N/A
54675756	The molecule is the cis,cis-isomer of 2-hydroxymuconic acid. It is a 2-hydroxymuconic acid and a ketodicarboxylic acid. It is a conjugate acid of a (2E,4Z)-2-hydroxymuconate(2-).	N/A
18618641	The molecule is a hydrate that is the dihydrate form of vanadyl sulfate. It is a hydrate, a vanadium coordination entity and a metal sulfate. It contains a vanadyl sulfate.	N/A
146026564	The molecule is a peptide cation obtained from the deprotonation of the carboxy groups of L-alpha-glutamyl and L-leucine residues, and protonation of the side chains of L-lysyl and L-arginyl residues of neurotensin. It is the major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a neurotensin.	N/A
49859698	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z,11Z,14Z)-icosatrienoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a (5Z,11Z,14Z)-icosatrienoic acid. It is a conjugate acid of a (5Z,11Z,14Z)-icosatrienoyl-CoA(4-).	N/A
45480624	The molecule is an amino oligosaccharide that is a branched octasaccharide derivative	N/A
70680319	The molecule is an amino octasaccharide in which two tetrasaccharide branches, each formed from alpha-L-fucose, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) alpha-D-mannose residues linked sequentially (1->2), (1->4) and (1->2), are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. It is an amino octasaccharide and a glucosamine oligosaccharide.	N/A
91851125	The molecule is an amino trisaccharide consisting of alpha-L-fucopyranose, 3-O-methyl-beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-D-GlcpNAc.	N/A
25203591	The molecule is dicarboxylate anion of 4-carboxy-2-hydroxymuconic semialdehyde; major species at pH 7.3. It is a conjugate base of a 4-carboxy-2-hydroxymuconic semialdehyde.	N/A
594	The molecule is an alpha-amino acid that is alanine substituted at position 3 by a sulfanyl group. It has a role as a fundamental metabolite. It is an alpha-amino acid and a thiol. It contains a methylthio group. It is a conjugate base of a cysteinium. It is a conjugate acid of a cysteinate(1-). It is a tautomer of a cysteine zwitterion.	N/A
485851	The molecule is a tetracyclic diterpenoid consisting of sordaricin in which the primary hydroxy hydrogen has been replaced by a 6-deoxy-beta-D-tyrosyl residue. It has a role as a fungal metabolite. It is a tetracyclic diterpenoid, a monosaccharide derivative, a glycoside, an aldehyde, a bridged compound and a 3-oxo monocarboxylic acid. It derives from a sordaricin. It is a conjugate acid of a sordarin(1-).	N/A
121225529	The molecule is a polyprenyl phospho oligosaccharide where 4-O-[(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl comprises the oligosaccharide component and the polyprenyl chain consists of eleven prenyl units. It is a conjugate acid of a 4-O-[(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(3-).	N/A
170404	The molecule is an ortho-fused heteroarene that is a benzopyridine in which the N atom not directly attached to the benzene ring. It is a mancude organic heterobicyclic parent, an ortho-fused heteroarene and a member of isoquinolines.	N/A
6428178	The molecule is a dibenzoazepine that is 3H-dibenzo[b,f]azepine substituted by a methylene group at position 3. It has a role as an anxiolytic drug.	N/A
11794029	The molecule is an organic heterotetracyclic compound that is 5,10-dioxo-5,10-dihydroanthraceno[2,3-e][1]benzofuran substituted by a hydroxy group at position 7, a methyl group at position 6 and a 2-methylbutyl group at position 3. Isolated from the culture broth of Penicillium sp. SPF-32629, it exhibits antibacterial activity. It has a role as a Penicillium metabolite and an antibacterial agent. It is an organic heterotetracyclic compound, a member of phenols, a cyclic ketone and a polyketide.	N/A
126843499	The molecule is an aldonolactone phosphate that is D-xylono-1,4-lactone carrying a single phospho substituent at position 5. It is a gamma-lactone and an aldonolactone phosphate. It derives from a D-xylono-1,4-lactone. It is a conjugate acid of a D-xylono-1,4-lactone 5-phosphate(2-).	N/A
92389	The molecule is an aminotoluene that is 2-amino-6-chlorotoluene carrying an additional (4-nitrophenoxy)methyl substituent at position 4. It is an aromatic ether, a C-nitro compound, a member of aminotoluenes and a member of monochlorobenzenes.	N/A
51351667	The molecule is a methyl glycoside comprising methyl beta-D-glucoside having a 15-(ethyldisulfanyl)pentadecanoyl group attached at the 6-position. It is a methyl glycoside, an organic disulfide and a monosaccharide derivative.	N/A
51351799	The molecule is the cyclic tetrapyrrole anion that is ferroheme c protonated to pH 7.3. It is a conjugate base of a ferroheme c.	N/A
51351700	The molecule is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man6GlcNAc2 branched decasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha	N/A
25127112	The molecule is a phosphate salt obtained by reaction of (R)-veratrol with one equivalent of phosphoric acid. It contains a (R)-veratrol(1+). It is an enantiomer of a (S)-veratrol phosphate.	N/A
7918	The molecule is an acetate ester obtained by condensation of two molecules of acetic acid with one molecule of methanol. It has a role as a metabolite and an insect attractant. It is a methyl ester and an acetate ester.	N/A
24792125	The molecule is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(3-trifluoromethylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine It has a role as a P450 inhibitor. It is a N-acylpiperidine, an aromatic amide, an aromatic ether, a member of isoxazoles, a member of pyridines and a member of (trifluoromethyl)benzenes.	N/A
47472	The molecule is a member of the class of imidazoles that carries a 2-[(2,4-dichlorophenyl)sulfanyl]ethyl group at position 1 and a 4-chlorobenzyl group at position 4. It is an aryl sulfide, a member of imidazoles, a dichlorobenzene and a member of monochlorobenzenes. It is a conjugate base of a butoconazole(1+).	N/A
4474580	The molecule is a tripeptide composed of two glycine residues and a glutamic acid residue joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a glycine and a glutamic acid.	N/A
3081970	The molecule is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of lactic acid. It has a role as a mouse metabolite. It is a hydroxy fatty acyl-CoA and a short-chain fatty acyl-CoA. It derives from a rac-lactic acid. It is a conjugate acid of a lactoyl-CoA(4-).	N/A
53262295	The molecule is the anhydrous form of the hydrochloride salt of (S)-ropivacaine. It has a role as a local anaesthetic. It contains a (S)-ropivacaine.	N/A
11883	The molecule is a dinitrotoluene in which the methyl group is ortho to one of the nitro groups and para to the other. It is the most common isomer of dinitrotoluene.	N/A
12009	The molecule is a pyrimidone that is uracil with a methyl group at position 1. It has a role as a metabolite. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.	N/A
4383090	The molecule is a methyl-branched fatty acid that is arachidic acid substituted by a methyl group at position 18. It has a role as a mammalian metabolite. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from an icosanoic acid.	N/A
91819843	The molecule is a short-chain, methyl-branched fatty acyl-CoA having 4-methylpent-2-enoyl as the S-acyl group. It is a short-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It derives from a coenzyme A and a 4-methylpent-2-enoic acid. It is a conjugate acid of a 4-methylpent-2-enoyl-CoA(4-).	N/A
66633409	The molecule is an aryl sulfate that is 4-hydroxystyrene in which the hydroxy group has been replaced by a sulfooxy group. It has a role as a human xenobiotic metabolite. It is an aryl sulfate and a member of styrenes. It derives from a 4-hydroxystyrene. It is a conjugate acid of a 4-vinylphenol sulfate(1-).	N/A
4095	The molecule is a propanoate ester that is propyl propanoate substituted by a benzyl and phenyl group at position 1, a methyl group at position 2 and a dimethylamino group at position 3. It is a propanoate ester and a tertiary amine.	N/A
20846129	The molecule is the (S)-enantiomer of 3-hydroxy-3-methyl-2-oxopentanoic acid. It is a conjugate acid of a (S)-3-hydroxy-3-methyl-2-oxopentanoate. It is an enantiomer of a (R)-3-hydroxy-3-methyl-2-oxopentanoic acid.	N/A
441321	The molecule is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by hydroxy groups at positions 3 and 4. It has a role as a xenobiotic metabolite and a mouse metabolite. It is a member of dibenzofurans and a member of catechols. It derives from a hydride of a dibenzofuran.	N/A
5702546	The molecule is a daphnane-type orthoester diterpene with potential cholesterol-lowering activity, isolated from several plants of the family Thymelaeaceae. It has a role as a plant metabolite. It is a diterpene alkaloid, an ortho ester, an epoxide, a member of phenols, an aromatic ether, a tertiary alcohol and a tertiary alpha-hydroxy ketone.	N/A
643966	The molecule is a 1-phosphatidyl-1D-myo-inositol 4-phosphate in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl). It is a 1-phosphatidyl-1D-myo-inositol 4-phosphate and a 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-4'-phosphate). It derives from a hexadecanoic acid.	N/A
521280	The molecule is a butanediol compound having two hydroxy groups in the 1- and 2-positions. It is a butanediol and a glycol. It derives from a hydride of an isobutane.	N/A
895	The molecule is a monocarboxylic acid amide resulting from the formal condensation of the terminal amino group of 6-aminohexanoic acid with the carboxy group of 6-aminohexanoic acid. It is a monocarboxylic acid amide and a primary amino compound. It derives from a 6-aminohexanoic acid. It is a conjugate acid of a N-(6-aminohexanoyl)-6-aminohexanoate.	N/A
72715759	The molecule is a cyclic peptide antibiotic that is A41030A in which the phenolic hydroxy group that is meta to the heterodetic cyclic ring has been converted into the corresponding hydrogen sulfate. It is produced by a strain of Streptomyces toyocaensis. It has a role as a fungal metabolite. It is a peptide antibiotic, a heterodetic cyclic peptide, a polyphenol, an organochlorine compound, a sulfate ester and a cyclic ether. It derives from an A41030A. It is a conjugate acid of an A41030B(1-).	N/A
24502	The molecule is a potassium salt that is the dipotassium salt of dichromic acid. It has a role as an oxidising agent and a catalyst. It contains a dichromate(2-).	N/A
46931172	The molecule is a 7Fe-Mo-9S-X-homocitryl cluster, the structure of which is assumed to be analogous to the 7Fe-Mo-9S-X-homocitryl cluster. The identity of the X atom is not known, possibly carbon or oxygen. It has a role as a cofactor.	N/A
20849182	The molecule is a steroid glucosiduronic acid that is chenodeoxycholic acid having a single beta-D-glucuronic acid residue attached at position 3. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a dicarboxylic acid and a steroid glucosiduronic acid. It derives from a chenodeoxycholic acid. It is a conjugate acid of a chenodeoxycholate 3-O-(beta-D-glucuronide)(2-).	N/A
86289920	The molecule is an organic bromide salt of 1-(2-bromo-1-phenyl-3,4-dihydroisoquinolin-7-yl)-2-(benzylmethyl)pyrrolidin-3-ium. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It contains a CK1 delta- and epsilon-isomer specific kinase inhibitor (CK1d/e).	N/A
49859611	The molecule is trianion of (R)-4-phosphopantothenic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-4-phosphopantothenic acid.	N/A
10363838	The molecule is a tripeptide composed of two L-glutamic acid and one L-glutamine residues joined in sequence. It derives from a L-glutamic acid and a L-glutamine.	N/A
44224035	The molecule is an N-acyl-amino acid that consists of 6-aminohexanoic acid bearing an N-(3-bromo-4-hydroxy-5-nitrophenyl)acetyl substituent. It is a N-acyl-amino acid, an organoiodine compound and a member of 2-nitrophenols. It derives from a 6-aminohexanoic acid.	N/A
129900403	The molecule is an indole alkaloid cation that is the conjugate acid of (3R)-3-hydroxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino function; major species at pH 7.3. It is a conjugate acid of a (3R)-3-hydroxy-2,3-dihydrotabersonine.	N/A
440624	The molecule is a 17-oxo steroid that is estrone in which the hydrogen at position 4 has been replaced by a methoxy group. It has a role as an estrogen, a human metabolite, a genotoxin and a biomarker. It is a 17-oxo steroid, a 3-hydroxy steroid, an aromatic ether and a member of phenols. It derives from an estrone.	N/A
72715796	The molecule is a peptide anion obtained by deprotonation of the four carboxy groups of N-acetyl-Asp-Glu-Glu; major species at pH 7.3. It is a conjugate base of an Ac-Asp-Glu-Glu.	N/A
86290138	The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (25S)-3beta-hydroxycholest-5-en-26-oic acid. It is a conjugate acid of a (25S)-3beta-hydroxycholest-5-en-26-oyl-CoA(4-).	N/A
129626801	The molecule is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (12S)-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoyl. It has a role as a human xenobiotic metabolite. It is a 2-acyl-sn-glycero-3-phosphocholine and a polyunsaturated fatty acyl-sn-glycero-3-phosphocholine. It derives from a 12(S)-HPETE.	N/A
5281665	The molecule is a tetrahydroxyflavone in which the four hydroxy groups are located at positions 4', 5, 6 and 7. It is thought to play an important role in the human body as an antioxidant, a free radical scavenger, an inflammatory agent and an immune system modulator as well as being active against several cancers. It has a role as an EC 2.3.1.85 (fatty acid synthase) inhibitor, an antineoplastic agent, a vascular endothelial growth factor receptor antagonist, a plant metabolite, a nephroprotective agent, an angiogenesis inhibitor, a c-Jun N-terminal kinase inhibitor, an antioxidant, an anti-inflammatory agent and an apoptosis inducer. It is a 7-hydroxyflavonol and a tetrahydroxyflavone. It is a conjugate acid of a tetrahydroxyflavonol 7-oxoanion.	N/A
9900771	The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-tyrosine. It derives from a L-asparagine and a L-tyrosine.	N/A
3536342	The molecule is a dicarboxylic acid monoanion that is the conjugate base of naptalamide. It is a conjugate base of a naptalamide. It is a conjugate acid of a naptalamide(2-).	N/A
8485	The molecule is a member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 4 of the phenyl ring is substituted by a dodecyl group.	N/A
25203688	The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2-amino-5-oxocyclohex-1-enecarbonyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-amino-5-oxocyclohex-1-enecarbonyl-CoA.	N/A
91666397	The molecule is an N-acylphosphatidylethanolamine in which the N-acyl group and the phosphatidyl acyl group are both specified as oleoyl (9Z-octadecenoyl). It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-).	N/A
94332	The molecule is an organic sodium salt that is the disodium salt of CMP. It has a role as a flavouring agent. It contains a cytidine 5'-monophosphate(2-).	N/A
45357453	The molecule is an N-acylglycine with an acyl group that is tridecanoyl. It has a role as a metabolite. It is a fatty amide and a N-acylglycine 13:0. It derives from a glycine and a tridecanoic acid.	N/A
7059387	The molecule is an organophosphate oxoanion that is the dianionic form of O-phospho-L-serine having anionic phosphate and carboxy functions and a protonated amino group. It is a conjugate base of an O-phospho-L-serine.	N/A
9917420	The molecule is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is an enoate ester, a lactam and an organosulfur heterocyclic compound.	N/A
107909	The molecule is a phosphorus oxoacid that consists of one oxo and three hydroxy groups joined covalently to a central phosphorus atom. It has a role as a solvent, a human metabolite, an algal metabolite and a fertilizer. It is a conjugate acid of a dihydrogenphosphite and a phosphite ion.	N/A
40425339	The molecule is an N-acyl-L-alpha-amino acid anion that is the conjugate base of S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine.	N/A
44260119	The molecule is a dolichyl glycosyl phosphate having D-xylose as the glycosyl component. It is a dolichyl glycosyl phosphate and a member of xyloses. It is a conjugate acid of a dolichyl D-xylosyl phosphate(1-).	N/A
40490669	The molecule is an 11,12-EET(1-) that is the conjugate base of (11R,12S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (11R,12S)-EET. It is an enantiomer of an (11S,12R)-EET(1-).	N/A
11796121	The molecule is a zwitterion obtained by transfer of a proton from the sulfo group to the nitrogen at position 3 of the cyanotoxin cylindrospermopsin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a cylindrospermopsin.	N/A
49831950	The molecule is a diarylheptanoid that is heptan-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and an acetate ester.	N/A
86289732	The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of dihydromonacolin L acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a dihydromonacolin L acid.	N/A
193513	The molecule is an acylcholine obtained by formal condensation of the carboxy group of hexanoic acid with the hydroxy group of choline. It derives from a hexanoic acid.	N/A
10389717	The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 5 and 7, prenyl groups at positions 2 and 8, and a methyl group at position 4. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.	N/A
152119	The molecule is a phosphorothioic acid. It is a conjugate acid of a thiophosphate(2-). It is a tautomer of a phosphorothioic O,O,S-acid.	N/A
46184995	The molecule is an organic heteropentacyclic compound that is alstonine in which the hydrogen at position 10 is replaced by a methoxy group. It has a role as a plant metabolite. It is an organic heteropentacyclic compound, an alkaloid, an aromatic ether, a cyclic ketone, a delta-lactam and an indole alkaloid. It derives from an alstonine.	N/A
72193664	The molecule is a C-glycosyl compound that is isoscoparin in which the hydroxyl hydrogen at position 7 is replaced by a 6-sinapoylglucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a cinnamate ester, a dihydroxyflavone, a dimethoxyflavone and a glycosyloxyflavone. It derives from an isoscoparin and a trans-sinapic acid.	N/A
132282533	The molecule is an epoxydocosapentaenoate that is the conjugate base of (7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoic acid.	N/A
56668492	The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata and has been shown to exhibit neuroprotective activity. It has a role as a plant metabolite and a neuroprotective agent. It is a butenolide, an acetate ester, a diterpene lactone, an enoate ester and a spiro-epoxide.	N/A
70678533	The molecule is a heparan sulfate composed of a backbone of repeating alpha-L-iduronosyl-(1->4)-N-sulfonyl-alpha-D-glucosamine units joined by (1->4)-linkages. It has a role as a mouse metabolite. It derives from a L-idopyranuronic acid. It is a conjugate acid of a heparosan N-sulfate L-iduronate.	N/A
10988713	The molecule is a tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and a hydroxy substituent is located at position 11. It has a role as a metabolite. It is a sesquiterpenoid, a carbotricyclic compound and a 5-hydroxy monocarboxylic acid. It derives from a pentalenene. It is a conjugate acid of a 1-deoxy-11beta-hydroxypentalenate.	N/A
71297364	The molecule is an amino tetrasaccharide consisting of alpha-D-mannopyranose, beta-D-mannopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->3), (1->4), and (1->4) glycosidic bonds. It is a glucosamine oligosaccharide, an amino tetrasaccharide and a member of acetamides.	N/A
1982	The molecule is an organic thiophosphate that is N-acetyl-O-methylphosphorothioate in which the hydrogen attached to the phosphorus has been replaced by a methylsulfanyl group. An organophosphate insecticide, it is used as a molluscicide, acaricide and nematicide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, a nematicide and an insecticide. It is an organic thiophosphate and an organothiophosphate insecticide. It derives from a methyl phosphonothioate.	N/A
10245190	The molecule is an O-acylcarnitine having decanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine and a decanoate ester.	N/A
9543050	The molecule is the S-(trans-4-carboxybut-2-enoyl) derivative of coenzyme A. It derives from a but-2-enoyl-CoA and a trans-4-carboxybut-2-enoic acid. It is a conjugate acid of a trans-4-carboxylatobut-2-enoyl-CoA(5-).	N/A
8028	The molecule is a saturated organic heteromonocyclic parent that is cyclopentane in which one of the carbon atoms has been replaced by an oxygen atom. It is a saturated organic heteromonocyclic parent and a member of oxanes.	N/A
3634	The molecule is a thioxanthen-9-one compound having a methyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position. It has a role as an antineoplastic agent, a photosensitizing agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a prodrug, an adjuvant and a mutagen. It is a member of thioxanthenes and a member of aminophenols.	N/A
6971058	The molecule is the R-enantiomer of 3-hydroxybutyrate. It has a role as a human metabolite. It is a conjugate base of a (R)-3-hydroxybutyric acid. It is an enantiomer of a (S)-3-hydroxybutyrate.	N/A
7124	The molecule is a quinolinecarboxylic acid in which the carboxy group is located at position 2. It is a conjugate acid of a quinoline-2-carboxylate.	N/A
45266580	The molecule is a multi-methyl-branched fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 4,8,12-trimethyltridecanoyl-CoA. It is a multi-methyl-branched fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 4,8,12-trimethyltridecanoyl-CoA.	N/A
46878520	The molecule is the anion resulting from the removal of a proton from the carboxylic acid group of 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid. It is a monocarboxylic acid anion and a cyclohexadienediol. It is a conjugate base of a 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid.	N/A
11705034	The molecule is a hydrochloride salt that is obtained by reaction of pipamperone with two equivalents of hydrogen chloride. A first generation antipsychotic, its properties are generally similar to those of haloperidol. It has a role as a dopaminergic antagonist, an antipsychotic agent and a serotonergic antagonist. It contains a pipamperone(2+).	N/A
454202	The molecule is an indolocarbazole alkaloid and an organic heterooctacyclic compound. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. It is a conjugate base of a staurosporinium.	N/A
52941750	The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z-octadecenoyl (oleoyl) respectively. It is a conjugate acid of a 1-hexadecanoyl-2-[(9Z)-octadec-9-enoyl]-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).	N/A
1045	The molecule is an alkane-alpha,omega-diamine comprising a butane skeleton with amino substituents at positions 1 and 4. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a putrescinium(2+).	N/A
49859737	The molecule is a phosphatidylserine 34:0 that is the conjugate base of 1,2-dihexadecanoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a phosphatidylserine 34:0(1-) and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphoserine(1-). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-L-serine.	N/A
56928103	The molecule is the methyl ester of malonyl-CoA. It has a role as a Brassica napus metabolite. It is a CoA ester and a methyl ester. It derives from a malonyl-CoA. It is a conjugate acid of a malonyl-CoA methyl ester(4-).	N/A
131708325	The molecule is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA(2SO4)-Glc	N/A
4771	The molecule is a phenylethylamine that is ethylamine substituted by a phenyl group at position 1 and a methyl group at position 3. It has a role as a human blood serum metabolite.	N/A
9547172	The molecule is a phosphatidic acid in which both phosphatidyl acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a dioleoyl phosphatidate(2-).	N/A
5702692	The molecule is a C5 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is an organic iodide salt, a cyanine dye and a member of 1,3-benzoxazoles. It contains a C5-oxacyanine cation.	N/A
71464685	The molecule is a tetrapeptide composed of L-glutamic acid, L-leucine, L-phenylalanine and L-alanine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-leucine, a L-phenylalanine and a L-alanine.	N/A
11099168	The molecule is a sphingoid that is the C16 analogue of L-erythro-sphingosine. It is a sphingoid and an amino alcohol. It is a conjugate base of a L-erythro-sphing-4-enine(1+). It is an enantiomer of a L-erythro-sphinganine.	N/A
118634407	The molecule is an N-sulfonylcarboxamide that is N-(benzothiazol-2-ylsulfonyl)benzamide in which the hydrogen at position 2 of the benzothiazole ring has been replaced by a [(2S)-3-(2-furylmethyl)-2-(thiophen-3-yl)propyl]nitrilo group. It is an inhibitor of protein tyrosine phosphatase. It has a role as a protein tyrosine phosphatase inhibitor. It is a member of furans, a member of thiophenes, a member of benzothiazoles, a N-sulfonylcarboxamide, a tertiary carboxamide and a secondary carboxamide.	N/A
4205	The molecule is a hydrochloride salt consisting of equimolar amounts of mirtazapine and hydrogen chloride. It has a role as an antidepressant, a histamine agonist, a serotonergic antagonist, a H1-receptor antagonist and an alpha-adrenergic antagonist. It contains a mirtazapine(1+).	N/A
16061140	The molecule is a hydroxy polyunsaturated fatty acid that is (4Z,9E,11E,13Z,15E,19Z)-docosahexaenoic acid carrying an epoxy group across positions 7 and 8 as well as a hydroxy substituent at position 17 (the 7S,8E,11Z,13Z,15E,19Z-stereoisomer). An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is an epoxy fatty acid, a hydroxy polyunsaturated fatty acid, a long-chain fatty acid and a docosanoid. It is a conjugate acid of a (4Z,9E,11E,13Z,15E,17S,19Z)-7,8-epoxy-17-hydroxydocosahexaenoate.	N/A
11966128	The molecule is an aminobutanoyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of L-3-aminobutanoic acid. It derives from a butyryl-CoA and a L-3-aminobutanoic acid. It is a conjugate acid of a L-3-aminobutanoyl-CoA(3-).	N/A
18529	The molecule is a polybromodiphenyl ether that is diphenyl ether in which all of the hydrogens have been replaced by bromines. It has a role as a neurotoxin.	N/A
135398618	The molecule is trianion of GDP arising from deprotonation of all three OH groups of the diphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a GDP.	N/A
127601	The molecule is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 7alpha and 24S. It has a role as a human xenobiotic metabolite. It is a 7alpha-hydroxy steroid, a 24-hydroxy steroid, a cholestanoid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid.	N/A
5003059	The molecule is an organosulfate oxoanion that is the conjugate base of decyl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite, a kairomone and a marine metabolite. It is a conjugate base of a decyl hydrogen sulfate.	N/A
70788954	The molecule is an optically active form of monosodium glutamate having L-configuration. It contains a L-glutamate(2-). It is an enantiomer of a D-monosodium glutamate.	N/A
6432223	The molecule is a sesquiterpenoid that is cyclopentanecarbaldehyde substituted by methyl groups at positions 2, 2 and 5 and a 2-methylprop-1-en-1-yl group at position 5 (the 2R,5R stereoisomer). It is isolated from the leaves of Eremophila mitchellii and exhibits cytotoxicity against a panel of human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a sesquiterpenoid, a carbobicyclic compound and an aldehyde.	N/A
177338	The molecule is a member of the class of hydroxyindoles that is 1H-indole substituted by hydroxy groups at positions 4 and 5. It is a member of hydroxyindoles and a dihydroxyindole.	N/A
2801	The molecule is a dibenzoazepine that is 5H-dibenzo[b,f]azepine substituted by a chloro group at position 8 and a 3-(dimethylamino)propyl group at position 1. It is used as an antidepressant. It has a role as an antidepressant, an environmental contaminant and a xenobiotic. It is a dibenzoazepine, an organochlorine compound and a tertiary amino compound. It derives from an imipramine.	N/A
70698381	The molecule is a type-A lantibiotic containing 34 amino acid residues (including lanthionine (Lan), methyllanthionine (MeLan), didehydroalanine (Dha) and didehydroaminobutyric acid (Dhb)) and five thioether bridges. It is obtained from Bacillus sp. HIL Y-85,54728 and is active in vivo against methicillin-resistant Staphylococcus aureus (MRSA). It has a role as a metabolite and an antibacterial agent. It is a macrocycle and a type A lantibiotic.	N/A
5469424	The molecule is a beta-diketone that is methane in which two of the hydrogens are substituted by feruloyl groups. A natural dyestuff found in the root of Curcuma longa. It has a role as an antineoplastic agent, a hepatoprotective agent, a flavouring agent, a biological pigment, a nutraceutical, an anti-inflammatory agent, a histological dye, an EC 3.5.1.98 (histone deacetylase) inhibitor, an immunomodulator, an iron chelator, a neuroprotective agent, a food colouring, an EC 1.1.1.21 (aldehyde reductase) inhibitor, an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor, an EC 1.1.1.205 (IMP dehydrogenase) inhibitor, an EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor, an EC	N/A
16078994	The molecule is a phosphatidylglycerol (18:1/0:0) in which the phosphatidyl acyl group at C-1 is specified as oleoyl while that at C-2 is specified as methyl. It derives from an oleic acid.	N/A
122391349	The molecule is a epoxydocosatetraenoic acid obtained by formal epoxidation across the 10,11-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has a role as a human xenobiotic metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,13Z,16Z,19Z)-10,11-epoxydocosatetraenoate.	N/A
72205182	The molecule is a polyunsaturated fatty acid that is (4Z,7Z,10Z,12E,16Z)-docosapentaenoic acid carrying a hydroxy substituent at the 14S-position. It has a role as a human xenobiotic metabolite. It is a secondary allylic alcohol, a long-chain fatty acid, a polyunsaturated fatty acid and a hydroxy docosapentaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosapentaenoate. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z)-14-hydroxydocosapentaenoic acid.	N/A
782	The molecule is a member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted by a carboxymethyl group at position 5 and by an aminocarbonyl group at position 3. It is a N-acylurea and a monocarboxylic acid.	N/A
25183872	The molecule is a member of the class of benzamides resulting from the formal condensation of the primary amino group of (2R)-2-amino-3-methylbutan-2-ol with the carboxy group of 2,5-dichlorobenzoic acid and with the carboxy group of 1-[(2R)-2-hydroxy-3-methylbutan-2-yl]-1-oxobutane-2,4-diol. It is a member of benzamides, a dichlorobenzene, a secondary alcohol, a tertiary alcohol and a secondary carboxamide.	N/A
5284566	The molecule is a member of the class of pyrazolopyridazines that is 3-methyl-5-(pyrazol-1-yl)pyrazolo[1,5-a]pyridazine-4-carboxamide in which one of the hydrogens of the amide group is replaced by a 3-methyl-8-oxo-8,9-dihydroquinolin-1-yl group. A dual-kinase inhibitor with anti-cancer properties. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, a mTOR inhibitor and an antineoplastic agent. It is a pyrazolopyridazine, a quinolone, a member of methylquinolines, a member of pyrazoles, a secondary carboxamide and a tertiary amino compound.	N/A
3077216	The molecule is an organofluorine compound, a phosphinamidate and a member of morpholines. It has a role as a nonionic surfactant.	N/A
441730	The molecule is a diterpenoid having an aconitane skeleton bearing multiple substituents. It is a dicarboximide, a diterpenoid, an organic heteropolycyclic compound and a tertiary amino compound. It derives from a hydride of an aconitane.	N/A
3731	The molecule is an organoiodine compound that is N-methylisophthalamide substituted by iodo groups at positions 2, 4 and 6, a carboxymethyl group at position 5 and a 2,3-dihydroxypropyl group at the amide nitrogen. It is used (as its dihydrochloride salt) as a water soluble radioopaque medium for intravascular administration. It has a role as a radioopaque medium. It is a benzamide, an organoiodine compound, a member of benzamides and a primary alcohol. It is a conjugate base of a N-[(2,4,6-triiodo-3-oxo-1-carboxybenzoyl)amino]-2,3-dihydroxypropyl.	N/A
440432	The molecule is a tetrahydro-4-hydroxyphenylpyruvic acid with (1S,4S)-stereochemistry. It has a role as a bacterial metabolite. It is a conjugate acid of a (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate.	N/A
987	The molecule is a thiol comprising a pantetheine 4'-phosphate moiety linked via an amide bond to a Cys-Gly tripeptide unit. It has a role as a prosthetic group. It is a member of pantetheines and a thiol. It is a conjugate acid of a pantetheine 4'-phosphate(2-).	N/A
9856996	The molecule is a non-proteinogenic L-alpha-amino acid that is L-tryptophan in which the hydrogen at position 6 on the indole ring has been replaced by a bromo group. It is a bromoindole, a bromoamino acid, a L-tryptophan derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a L-6'-bromotryptophan zwitterion.	N/A
167489	The molecule is a maltose phosphate having the phosphate group placed at the 1-position. It has a role as an Escherichia coli metabolite. It derives from a maltose. It is a conjugate acid of a maltose 1-phosphate(2-).	N/A
122164848	The molecule is a leukotriene that is leukotriene B4 bearing an additional oxo substituent at position 12. It has a role as a metabolite. It is a leukotriene, a dihydroxy monocarboxylic acid, a hydroxyaldehyde, a polyunsaturated fatty acid, a long-chain fatty acid and an omega-oxo fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of a 12,20-dioxoleukotriene B4(1-).	N/A
9882094	The molecule is a fatty amide obtained from linolenic acid. It has a role as a human metabolite. It derives from an alpha-linolenic acid.	N/A
24798687	The molecule is a cysteine zwitterion derived from two cysteine residues joined by a disulfide bond. It is a cysteine zwitterion, an organic disulfide and a sulfur-containing amino acid zwitterion.	N/A
54900	The molecule is a hydrochloride obtained by reaction of raloxifene with one equivalent of hydrochloric acid. It has a role as an estrogen receptor antagonist, an estrogen receptor modulator and a bone density conservation agent. It contains a raloxifene(1+).	N/A
14016228	The molecule is a steroid glucosiduronic acid that is 2-hydroxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 2. It is a beta-D-glucosiduronic acid, a 17beta-hydroxy steroid, a steroid glucosiduronic acid and a 2-hydroxy steroid. It derives from a 2-hydroxy-17beta-estradiol. It is a conjugate acid of a 2-hydroxy-17beta-estradiol 2-O-(beta-D-glucuronide)(1-).	N/A
135402057	The molecule is an N-oxo monocarboxylic acid that is 4-methylpentanamide in which the amide nitrogen has been substituted by a 3-hydroxy-1-(isopropylamino)-1-oxotriazan-5-yl group. It has a role as a bacterial metabolite. It is a N-oxo monocarboxylic acid, a member of triazanes and a secondary amino compound.	N/A
441157	The molecule is a cyclic hydroxy carboxylic acid consisting of cyclohexa-2,4-dienecarboxylic acid having two hydroxy substituents placed at the 1- and 6-positions. It is a cyclic hydroxy carboxylic acid and a hydroxy monocarboxylic acid. It is a conjugate acid of a 1,6-dihydroxy-2-methylcyclohexa-2,4-dienecarboxylate.	N/A
53262867	The molecule is a para-terphenyl that is the 4''-deoxy derivative of terphenyllin. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a para-terphenyl, a dimethoxybenzene and a member of catechols. It derives from a terphenyllin.	N/A
702	The molecule is a primary alcohol that is ethane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It has a role as a protic solvent and a metabolite. It is a primary alcohol and an alkyl alcohol. It derives from a hydride of an ethane.	N/A
53480667	The molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as octadecanoyl (stearoyl). It is a lysophosphatidylethanolamine 18:0 and a 2-acyl-sn-glycero-3-phosphoethanolamine. It derives from an octadecanoic acid. It is a tautomer of a 2-octadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.	N/A
91666321	The molecule is a teicoplanin A2 that has (4Z)-8-heptenoyl as the variable N-acyl group. It has a role as a bacterial metabolite.	N/A
19081934	The molecule is a hydrochloride salt obtained by reaction of RS 39604 with one equivalent of hydrochloric acid. A potent and selective 5-HT4 antagonist, with a pKi of 9.1 at 5-HT4 receptors in guinea pig striatal membranes and greater than 1000-fold selectivity over 5-HT1A, 2C, 3 and D1, D2, M1, M2, AT1, B1 and alpha1C receptors. The ketone group gives RS 39604 a relatively long half life; it is also orally active and so suitable for in vivo studies. It has a role as a serotonergic antagonist. It contains a RS 39604(1+).	N/A
49859576	The molecule is the conjugate base of hesperetin arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a hesperetin.	N/A
8800	The molecule is a member of the class of phenylureas that is urea in which both of the hydrogens attached to one nitrogen are substituted by methyl groups, and one of the hydrogens attached to the other nitrogen is substituted by a p-chlorophenyl group. It has a role as a herbicide, a photosystem-II inhibitor, a xenobiotic and an environmental contaminant. It is a member of monochlorobenzenes and a member of phenylureas.	N/A
16888	The molecule is an iminium ion that is the free acid form of Fast green FCF. It is a conjugate acid of a Fast green FCF(2-).	N/A
5312	The molecule is a dioxo monocarboxylic acid comprising hexanoic acid with the two oxo groups placed at the 4- and 6-positions. It is a dioxo monocarboxylic acid and a beta-diketone. It is a conjugate acid of a 4,6-dioxohexanoate.	N/A
44073	The molecule is a member of the class of benzoic acids that is salicylic acid in which the phenolic hydrogen is replaced by a 2-(4-chloro-3,3,3-trifluorophenoxy)phenyl group while the carboxy group is protonated. A protoporphyrinogen oxidase inhibitor, it was specially developed for use (generally as the corresponding sodium salt, fomesafen-sodium) for post-emergence control of broad-leaf weeds in soya. It has a role as a herbicide, an agrochemical and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is an aromatic ether, a C-nitro compound, a member of monochlorobenzenes, a member of benzoic acids and a member of (trifluoromethyl)benzenes. It is a conjugate acid of a fomesafen(1-).	N/A
90658186	The molecule is a ketoaldonic acid phosphate consisting of 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid having a phospho group at the 9-position. It has a role as a bacterial metabolite. It is a carbohydrate acid derivative and a ketoaldonic acid phosphate. It is a conjugate acid of a 3-deoxy-D-glycero-beta-D-galacto-nonulosonate 9-phosphate(3-).	N/A
91754	The molecule is a pyrazole that is pyrazol-3-one bearing a tert-butyl group at position 5, a chloro group at position 4 and a 4-tert-butylbenzylsulfanyl group at position 2. It has a role as a cyclooxygenase 2 inhibitor and a non-steroidal anti-inflammatory drug. It is an aryl sulfide, an organochlorine compound and a member of pyrazoles.	N/A
92136120	The molecule is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy groups of alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0). It is a conjugate base of an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0).	N/A
24892782	The molecule is a purine ribonucleoside 5'-diphosphate that is ADP substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group. It has a role as a plant metabolite. It is a N-glycosylzeatin, an adenosine 5'-phosphate and a purine ribonucleoside 5'-triphosphate. It derives from an ADP. It is a conjugate acid of a 9-ribosyl-trans-zeatin 5'-triphosphate(4-).	N/A
44298592	The molecule is a dipeptide that is the N-(L-isoleucyl) derivative of L-aspartic acid. It has a role as a metabolite. It derives from a L-isoleucine and a L-aspartic acid.	N/A
45480632	The molecule is a trans-fused organic heteropentacyclic compound consisting of a dodecahydroanthracene fused to two oxepane rings and a pyran ring. It has a role as an epitope. It is an organic heteropentacyclic compound and a polycyclic ether.	N/A
3776	The molecule is an alkyl alcohol that is propan-2-ol substituted by a methyl group at position 1. It has a role as a Saccharomyces cerevisiae metabolite. It is a primary alcohol and an alkyl alcohol. It derives from a hydride of an isopentane.	N/A
20841634	The molecule is a perchlorometallate anion having six chlorines and ruthenium(IV) as the metal component. It is a ruthenium coordination entity and a perchlorometallate anion.	N/A
72193722	The molecule is an acyl-CoA oxoanion that is the pentaanion of octanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It is a conjugate base of an octanedioyl-CoA.	N/A
6432426	The molecule is a methyl glucopyranoside in which the methyl substituent is substituted by acetoxy groups at positions 2, 3, 4 and 6. It is a methyl glucopyranoside and an acetate ester.	N/A
6917096	The molecule is a member of the class of benzophenones that is benzophenone in which one of the phenyl groups is substituted at positions 2, 3, and 4 by hydroxy groups and at position 6 by a hexanoyl group. It is a benzenetriol, a member of benzophenones, a carboxylic ester and an aromatic ketone.	N/A
10177989	The molecule is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylglucose derivative.	N/A
53861142	The molecule is a glutamyl-L-amino acid having L-threonine as the L-amino acid component. It has a role as a human metabolite. It is a conjugate acid of a gamma-Glu-Thr(1-).	N/A
21579664	The molecule is a member of the class of coumarins that is coumarin substituted by methoxy groups at positions 6 and 7, a prenyloxy group at position 5 and an (E)-3-methylbut-2-enoyloxy group at position 4. Isolated from the roots of Scotia cymbarum, it exhibits antitubercular and antimalarial activities. It has a role as a metabolite, an antimalarial and an antitubercular agent. It is an aromatic ether, a member of coumarins and an enoate ester.	N/A
25273143	The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-O-methyl-L-tyrosine; major species at pH 7.3. It is a tautomer of a 3-O-methyl-L-tyrosine.	N/A
16212222	The molecule is a monocarboxylic acid that is oxoacetic acid substituted by a 4-fluorophenyl(propan-2-yl)amino group at position 2. It is metabolite of the herbicide flufenacet. It has a role as a marine xenobiotic metabolite. It is a monocarboxylic acid, an organofluorine compound and an anilide.	N/A
9548841	The molecule is a member of the class of triazolopyrazines that is 1,4,5,6-tetrahydro-4,5-dihydro-1H-triazolo[1,2-b][1,3]thiazine substituted by an oxo group at position 6. It is a metabolite of the drug triazolamine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a triazolopyrazine and a cyclic ketone.	N/A
53465644	The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, a diterpene lactone, an organic heterotricyclic compound and an epoxide.	N/A
72287	The molecule is a tertiary amino compound that is 1-methoxy-3-phenyl-1,3-benzothiazole in which the hydrogen attached to the nitrogen at position 3 is replaced by a 2-(dimethylamino)ethyl group (S-configuration). It is a member of benzothiazoles, a tertiary amino compound and an aromatic ether.	N/A
49867691	The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-threonine with the amino group of L-proline. It derives from a L-threonine and a L-proline.	N/A
135398584	The molecule is tetraanion of P(1),P(4)-bis(5'-guanosyl) tetraphosphate arising from deprotonation of the tetraphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a P(1),P(4)-bis(5'-guanosyl) tetraphosphate.	N/A
16211385	The molecule is a C3 cyanine dye having 3-ethyl-1,3-benzothiazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is an organic iodide salt, a cyanine dye and a member of benzothiazoles. It contains a C3-indocyanine cation.	N/A
71306331	The molecule is a stilbenoid isolated from the stems of Kobresia nepalensis and has been shown to exhibit inhibitory activity against topoisomerase II. It has a role as a metabolite and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a stilbenoid, a polyphenol and a member of 1-benzofurans.	N/A
22174003	The molecule is a 27-carbon, straight-chain, saturated fatty acid anion. It is a very long-chain fatty acid anion, a straight-chain saturated fatty acid anion and a fatty acid anion 27:0. It is a conjugate base of a heptacosanoic acid.	N/A
196831	The molecule is a member of the class of hydroxyisoflavans that is (3R)-3,4-dihydro-2H,2'H-3,6'-bichromene substituted by two methoxy groups at positions 5 and 2', a methyl group at position 7 and two prenyl groups at positions 6' and 8'. Isolated from Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite.	N/A
16954	The molecule is a member of the class of benzothiazoles that is 3,6-dimethylbenzothiazole substituted at position 2 by a 4-(dimethylamino)phenyl group and at position 4 by a methyl group. It has a role as a fluorochrome and a histological dye. It is a member of benzothiazoles, a substituted aniline and a tertiary amino compound.	N/A
439864	The molecule is a cyclic dicarboxylic anhydride that is the cyclic anhydride of trimethylmalonic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a tertiary alpha-hydroxy ketone. It derives from a trimethylmalonic acid.	N/A
80698	The molecule is an aminonaphthalenesulfonic acid that is 3-amino-4-hydroxynaphthalene-1,1-disulfonic acid carrying additional (acetylamino)phenyldiazenyl and sulfamoyl substituents at positions 4 and 7 respectively. The disodium salt is the biological stain 'azophloxine'. It is an aminonaphthalenesulfonic acid, a member of azobenzenes, a member of naphthols, a member of ureas and a substituted aniline. It is a conjugate acid of an azophloxine(2-).	N/A
70680288	The molecule is a saturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 15-methylhexadecanoyl-CoA; major species at pH 7.3. It is a saturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a 15-methylhexadecanoyl-CoA.	N/A
5460972	The molecule is the L-enantiomer of cysteinate(2-). It has a role as a fundamental metabolite. It is a cysteinate(2-) and a L-alpha-amino acid anion. It is a conjugate base of a L-cysteinate(1-). It is an enantiomer of a D-cysteinate(2-).	N/A
12775252	The molecule is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and beta-L-fucopyranosyl derivatives, respectively. It is a member of acetamides, an amino trisaccharide and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine.	N/A
56600471	The molecule is a synthetic 2-benzyl-4-hydroxy-1,3-dihydro-2H-1-benzopyran-7(2H)-one (olivetolene) in which the chiral centres both have S configuration. It is an enantiomer of a (R,R)-olivetolene.	N/A
6432211	The molecule is a diterpene that is tetradecahydrophenanthrene substituted by a isopropyl group at position 7 and methyl groups at positions 1, 1, 4a, and 7 (the 4aR,4bS,7S,8aS,10aS stereoisomer). It has a role as a plant metabolite. It is a diterpene, a terpenoid fundamental parent and a carbobicyclic compound.	N/A
20279	The molecule is an organochlorine compound comprising 2'-deoxyadenosine having a chloro substituent at position 8 of the adenine ring. It is a member of purines 2'-deoxy-D-ribonucleoside and an organochlorine compound. It derives from a 2'-deoxyadenosine.	N/A
44567046	The molecule is a methoxyflavan that is (2S)-flavan substituted by methoxy groups at positions 5, 6, 7, 3', 4' and 5'. It derives from a hydride of a (2S)-flavan.	N/A
53262277	The molecule is conjugate base of L-ascorbic acid. It has a role as a plant metabolite and a human metabolite. It is a conjugate base of a L-ascorbic acid.	N/A
5280889	The molecule is a prostaglandins E. It derives from a prostaglandin E1. It is a conjugate acid of a 6-oxoprostaglandin E1(1-).	N/A
3083779	The molecule is a branched-chain saturated fatty acid that is octadecanoic (stearic) acid substituted at position 17 by a methyl group. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It is a conjugate acid of a 17-methyloctadecanoate.	N/A
50993750	The molecule is a butenolide that is furan-2(5H)-one substituted by a 2,4-dihydroxyphenyl group at position 3 and a 4-hydroxyphenyl group at position 4. It has been isolated from Penicillium species. It has a role as a Penicillium metabolite. It is a butenolide and a polyphenol.	N/A
5281797	The molecule is a member of the class of 7-hydroxyisoflavones that is luteone in which the hydroxy group at position 7 is replaced by a prenyl group. It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor and a metabolite. It derives from a luteone. It is a conjugate acid of a 7-O-prenyl-7-hydroxyisoflavone(1-).	N/A
23615571	The molecule is dianion of D-ribitol 5-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a D-ribitol 5-phosphate.	N/A
953	The molecule is the O-phospho derivative of homoserine. It has a role as a Saccharomyces cerevisiae metabolite. It is a phosphoamino acid and an O-phosphoamino acid. It derives from a homoserine. It is a conjugate acid of an O-phosphohomoserinate(1-).	N/A
8292	The molecule is an organic thiophosphate, an organothiophosphate insecticide and an organosulfonate. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a 4-(methylsulfinyl)phenol.	N/A
10045178	The molecule is a benzoate ester obtained by the formal condensation of the hydroxy group of 2,6-dihydroxy-3,5-dimethoxybenzoic acid with 2,3-dihydroxy-5-methoxy-4-methylbenzoic acid. It is isolated from the roots of Stellaria dichotoma var. lanceolata and acts as an inhibitor of fatty acid amide hydrolase. It has a role as a metabolite and an EC 3.5.1.98 (fatty acid amide hydrolase) inhibitor. It is a benzoate ester, a member of resorcinols, a dimethoxybenzene and a member of 2-oxo monocarboxylic acids. It derives from a 3,5-dimethoxy-2,6-dihydroxybenzoic acid and a 2,3-dihydroxy-5-methoxy-4-methylbenzoic acid.	N/A
53355896	The molecule is an azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a 3-methylbutanoyl group at position 9, a methyl group at position 6a and a 3-methylpent-1-en-1yl group at position 3. Isolated from Chaetomium globosum, it exhibits natifungal activity against plant pathogenic fungi. It has a role as an antifungal agent and a Chaetomium metabolite. It is an azaphilone, an enone, a gamma-lactone, an organic heterotricyclic compound, an organochlorine compound and a beta-hydroxy ketone.	N/A
70680264	The molecule is a steroid glycoside isolated from the roots of Cynanchum auriculatum and has been shown to exhibit cytotoxicity against human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a 17beta-hydroxy steroid, a cinnamate ester, a deoxy hexoside, a methyl ketone, a steroid ester, a steroid saponin and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.	N/A
135903081	The molecule is an organic trisodium salt having 3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-2-{3-[6,8,8-trimethyl-2-(3-sulfonatopropyl)-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-632(3-).	N/A
9543859	The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as stearoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid and an octadecanoic acid.	N/A
18134	The molecule is a monocarboxylic acid that is (sulfoamino)acetic acid substituted by a heptadecafluorooctyl group at the sulfur atom. It has a role as a xenobiotic and an environmental contaminant. It is an organofluorine compound, a sulfonamide and a monocarboxylic acid. It derives from a perfluorooctane-1-sulfonic acid.	N/A
14841119	The molecule is a hydroxyisoflavone that is daidzein substituted by a prenyl group at position 8. It has a role as a metabolite, an anti-inflammatory agent and an antibacterial agent. It derives from a daidzein.	N/A
1549061	The molecule is a 2-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxamide that has R configuration at positions 2 and 5 (the carbon attached to the carbonyl group) It is an enantiomer of a (2S,5R)-diclofop.	N/A
11010621	The molecule is a dipeptide obtained by formal condensation of the carboxy group of 5-oxoproline with the amino group of glutamine. It has a role as a human metabolite. It derives from a 5-oxoproline and a glutamine. It is a conjugate acid of a pyroglutamylglutaminate.	N/A
53239763	The molecule is a carboxylic ester resulting from the condensation of the carboxylic acid group of (+)-2-trans-abscisic acid with the anomeric hydroxy group of D-glucopyranose. It has a role as a plant metabolite. It is a carboxylic ester, a D-glucoside and a monosaccharide derivative. It derives from a (+)-2-trans-abscisic acid and a D-glucopyranose.	N/A
5355054	The molecule is a 3,6-diaminopurine that is the 6-hydrogen analogue of 3,6-diamino-2H-purine. It has a role as a Mycoplasma genitalium metabolite. It derives from a 3,6-diamino-2H-purine. It is a tautomer of a 6-hydroxy-3,6-diamino-2H-purine.	N/A
5517	The molecule is a 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid that is the parent compound of the tosufloxacin class. It is a fluoroquinolone antibiotic and a 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid. It is a conjugate base of a tosufloxacin(1+).	N/A
51351803	The molecule is a linear amino tetrasaccharide consisting of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and (at the reducing end) beta-D-mannose residues linked sequentially (1->4), (1->6) and (1->3). It is an amino tetrasaccharide and a glucosamine oligosaccharide.	N/A
92136200	The molecule is an alpha-amino-acid anion obtained by deprotonation of the side-chain carboxy group of N-(alpha-L-glutamyl)-2-naphthylamine. It is a conjugate base of a N-(alpha-L-glutamyl)-2-naphthylamine.	N/A
70678722	The molecule is an inositol phosphophytoceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(t18:0/2-OH-24:0).	N/A
3023585	The molecule is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of docosanoic acid. It is a N-(long-chain-acyl)ethanolamine, an endocannabinoid and a N-(saturated fatty acyl)ethanolamine. It derives from a docosanoic acid.	N/A
169485	The molecule is an N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl (crotonoyl). It is a N-acylglycine and a ketone. It derives from a glycine and a 3-methylbut-2-enoic acid.	N/A
71306370	The molecule is an oligonucleotide comprising five thymidine residues connected via 3'->5' phosphodiester linkages. It has a role as an epitope. It contains a thymidine 5'-monophosphate residue.	N/A
161336	The molecule is a monoterpene glycoside with formula C22H24N2O9 that is isolated from several species of stricta. It has a role as a plant metabolite. It is a beta-D-glucoside, a bridged compound, a cyclic aminal, a monoterpene glycoside, an organic heterotetracyclic compound, a methyl ester and a tertiary amino compound. It derives from a hydride of a 1,2,3,4-tetrahydroquinoline.	N/A
13999769	The molecule is a 2-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a butyrate. It is a conjugate base of a 2-acetyllactic acid.	N/A
20839677	The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a plant metabolite. It is a lignan, an organic heteropentacyclic compound, an oxacycle, an aromatic ether and a secondary alcohol.	N/A
91825660	The molecule is a platinum coordination entity that is the cationic portion of tetraplatin tetranitrate. It has a role as an antineoplastic agent. It is a platinum coordination entity and an organic cation.	N/A
71296136	The molecule is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to a malonylglucosyl residue at C-20 and a rhamnosyl(malonyl)glucosyl moiety at C-3. It has a role as a metabolite. It is a disaccharide derivative and a diterpene glycoside.	N/A
49792007	The molecule is an organophosphate oxoanion that is a trianion arising from deprotonation of the carboxylic acid and phosphate groups of 2-carboxy-D-arabinitol 1-phosphate. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-carboxy-D-arabinitol 1-phosphate.	N/A
25322932	The molecule is a peptide anion obtained by deprotonation of the carboxy groups and protonation of the free amino group of S-(2,4-dinitrophenyl)glutathione; major species at pH 7.3. It is a conjugate base of a S-(2,4-dinitrophenyl)glutathione.	N/A
70678947	The molecule is a linear amino tetrasaccharide consisting of two galactosyl residues, an N-acetylglucosaminyl residue and a further galactosyl residue linked sequentially (1->4), (1->3) and (1->4). It is an amino tetrasaccharide and a glucosamine oligosaccharide.	N/A
3542	The molecule is a member of the class of isoquinolines that is the sulfonamide formed by the formal condensation of the sulfo group of isoquinoline-5-sulfonic acid with the primary amino group of 1-methyl-2-azanidylpropane. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. It is a member of isoquinolines, a sulfonamide and a member of piperazines. It is a conjugate base of a 1-(5-isoquinolinesulfonyl)-2-methylpiperazine(2+).	N/A
53356686	The molecule is a branched amino hexasaccharide consisting of a linear chain of beta-D-glucose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-galactosamine residues linked sequentially (1->4), (1->3) and (1->4), to the galactose residue of which is also linked (1->4) a further beta-D-glucose residue, while to the N-acetyl-galactosamine residue at the reducing end is also linked (1->3) an alpha-D-glucose residue. It is an amino hexasaccharide and a galactosamine oligosaccharide.	N/A
5460957	The molecule is an optically active form of phenylalaninium having L-configuration. It is a conjugate acid of a L-phenylalanine. It is an enantiomer of a D-phenylalaninium.	N/A
25201943	The molecule is a triply-charged organic cation obtained by protonation of the three amino groups of N(1)-acetylspermidine; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N(1)-acetylspermidine.	N/A
131801235	The molecule is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as 9Z-octadecenoyl; major species at pH 7.3. It is a conjugate base of a (S,S)-3-oleoylglycero-1-phospho-1'-glycerol.	N/A
5460908	The molecule is the D-enantiomer of isoleucinate. It has a role as a Saccharomyces cerevisiae metabolite and a bacterial metabolite. It is an isoleucinate and a D-alpha-amino acid anion. It is a conjugate base of a D-isoleucine. It is an enantiomer of a L-isoleucinate.	N/A
11	The molecule is a racemate comprising equimolar amounts of (R)- and (S)-1,2-dichloropropane. It is used as a fumigant to control nematodes in soil and insects in stored grain. It has a role as a fumigant insecticide, an agrochemical, a carcinogenic agent and a polar aprotic solvent. It contains a (R)-1,2-dichloropropane and a (S)-1,2-dichloropropane.	N/A
439517	The molecule is an L-glutamine derivative obtained by formal condensation of the side-chain carboxy group of L-glutamic acid with the primary amino group of 4-(hydrazinylmethyl)benzyl alcohol. It has a role as an EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor. It is a L-glutamine derivative, a member of hydrazines and a primary alcohol. It derives from a L-glutamic acid.	N/A
25246122	The molecule is an enolate resulting from the deprotonation of the hydroxy group of sorgoleone. It is a conjugate base of a sorgoleone.	N/A
12587	The molecule is a methylbutyric acid comprising 4-methylbutyric acid having a methyl substituent at the 4-position. Produced from amino acid leucine during nutrient starvation in bacteria. It has a role as a bacterial metabolite and a human metabolite. It is a conjugate acid of an isocaprate.	N/A
6419954	The molecule is a hydrate that is the monohydrate of the sodium salt of sulfacetamide. It has a role as an antimicrobial agent, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and an antiinfective agent. It contains a sodium sulfacetamide (anhydrous).	N/A
11035822	The molecule is a quassinoid isolated from Quassia indica and has been shown to exhibit antimalarial and cytotoxic activity. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a quassinoid, a secondary alcohol, a triol and a secondary alpha-hydroxy ketone.	N/A
70679076	The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.	N/A
129626771	The molecule is 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion in which the acyl groups at positions 1 and 2 are specified as heptanoyl. It derives from a heptanoate. It is a tautomer of a 1,2-diheptanoyl-sn-glycero-3-phosphoethanolamine.	N/A
10185281	The molecule is a member of the class of chromenes that is 2H-chromene substituted by geminal methyl groups at position 2, a hydroxy group at position 4, 2-methylbutanoyl group at position 5, a hydroxy group at position 7 and a 3-hydroxy-2-methyl-4-methyl-6-oxohept-2-en-1-yl group at position 6. Isolated from the leaves of Mallotus apelta, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an aromatic ketone, a member of chromenes and a polyphenol.	N/A
145864719	The molecule is a neoglycolipid consisting of a linear hexasaccharide made up from one lactamized sialyl residue, two galactose residues, one L-fucose residue, one N-acetyl-6-sulfonatoglucosamine residue and one glucose residue, which at the reducing end is attached glycosidically to a 2-(tetradecyl)hexadecyl group. It is a neoglycolipid, an oligosaccharide sulfate and a glycoside. It contains a delta-lactam ring.	N/A
9554	The molecule is a fluoroalkanoic acid that is nonanoic acid in which all of the hydrogens in the alkyl chain are replaced by fluorines. It has a role as a persistent organic pollutant, a xenobiotic and a surfactant. It derives from a nonanoic acid.	N/A
5282457	The molecule is any octadecadienoic acid with two double bonds at positions 9 and 11 (either cis- or trans-). It is an octadecadienoic acid and a straight-chain fatty acid. It is a conjugate acid of a 9,11-octadecadienoate.	N/A
1179	The molecule is a uroporphyrinogen. It has a role as a mouse metabolite and a human metabolite. It is a conjugate acid of a uroporphyrinogen III(8-).	N/A
54706898	The molecule is a pyridone that is pyridin-2(1H)-one substituted by a hydroxy group at position 4, a methyl group and a 13-methyl-tetradecanoyl group at position 5 and a methyl group at position 6. Isolated from the marine sponge Melophlus sarasinorum and other species of genus Melophlus, it exhibits cytotoxicity against murine leukemia cell line. It has a role as a metabolite and an antineoplastic agent. It is a pyridone, a hydroxypyridine and a tertiary alpha-hydroxy ketone.	N/A
29982675	The molecule is 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. It is a retinoid anion and an oxo monocarboxylic acid anion. It is a conjugate base of a 9-cis-4-oxoretinoic acid.	N/A
86583377	The molecule is a 1-acyl-sn-glycero-3-phosphoglycerol(1-) obtained by deprotonation of the phosphate OH group of 1-oleoyl-sn-glycero-3-phosphoglycerol; major species at pH 7.3. It is a 1-acyl-sn-glycero-3-phosphoglycerol(1-) and a lysophosphatidylglycerol 18:1(1-). It is a conjugate base of a 1-oleoyl-sn-glycero-3-phosphoglycerol.	N/A
25202413	The molecule is conjugate base of isorhamnetin arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of an isorhamnetin.	N/A
56927884	The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid; major species at pH 7.3. It is a conjugate acid of a 5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoate. It is a tautomer of a 5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid.	N/A
91861401	The molecule is an amino disaccharide consisting of beta-D-glucopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosamine and a beta-D-glucose.	N/A
3016	The molecule is a 1,4-benzodiazepinone, an organochlorine compound and an organonitrogen compound. It has a role as an anxiolytic drug. It derives from a monochlorobenzene and a diazepam.	N/A
138911170	The molecule is a dicarboxylic acid monoamide that is a metabolite of the plant glucosinolic acids. It has a role as a plant metabolite. It is an alpha,omega-dicarboxylic acid and a dicarboxylic acid monoamide. It derives from a butanedioic acid. It is a conjugate acid of a N-(4-carboxylato-4-oxobutanoyl)-L-ethylglycylglycine(2-).	N/A
91848494	The molecule is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is an amino disaccharide and a member of acetamides.	N/A
1549103	The molecule is a monocarboxylic acid that is cis-3-conjugate acid of (Z)-imidazole-4-acetic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a (Z)-imidazole-4-acetate.	N/A
49852310	The molecule is a cationic sphingoid that is the conjugate acid of 3-dehydrosphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a 3-dehydrosphinganine.	N/A
57262456	The molecule is a dipeptide composed of L-glutamine and L-valine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamine and a L-valine.	N/A
91851033	The molecule is a nine-membered branched glucosamine oligosaccharide consisting of eight D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins.	N/A
11564465	The molecule is the stable isotope of lithium with relative atomic mass 7.015161, 0.013 atom percent natural abundance and nuclear spin 1/2.	N/A
1388675	The molecule is an 8-cyclohexyl-2,3,3a,4,5,6-hexahydropyrazino[3,2,1-jk]carbazole that is the (S)-enantiomer of tetrindole. It is a conjugate base of a (S)-tetrindole(1+). It is an enantiomer of a (R)-tetrindole.	N/A
6436265	The molecule is a macrocycle isolated from the fermentation broth of Streptomyces sp. A-23030 and exhibits potent inhibitory activity against HIV-1 protease. It has a role as a metabolite and a HIV protease inhibitor. It is a macrocycle, a spiro compound and a delta-lactone.	N/A
52921642	The molecule is an oxime O-ether consisting of pregn-4-ene-3,20-dione having a (carboxymethoxy)imino group at the 17-position. It is an oxime O-ether, a 20-oxo steroid and a 21-hydroxy steroid. It derives from a pregnenolone.	N/A
80635	The molecule is a sulfonamide consisting of benzoic acid with a 4-aminobenzenesulfonamido group at the 4-position. It has a role as an antiinfective agent, a dermatologic drug, a xenobiotic, an environmental contaminant and a drug allergen. It is a member of benzoic acids, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide.	N/A
24778770	The molecule is an acyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as (9Z)-hexadecenoyl and acetyl respectively. It derives from a palmitoleic acid and an acetic acid.	N/A
86289063	The molecule is a doubly-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-NADHX; major species at pH 7.3. It derives from a NADH(2-). It is a conjugate base of an alpha-NADHX.	N/A
86289831	The molecule is an (omega-1)-hydroxy fatty acid that is (10R)-10-hydroxyundecanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a medium-chain fatty acid and a dihydroxy monocarboxylic acid. It derives from a (10R)-10-hydroxyundecanoic acid.	N/A
72551471	The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA(4-).	N/A
122391302	The molecule is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-leucine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion, a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-leucine(1-). It is a conjugate base of a N-oleoyl-L-leucine.	N/A
71768073	The molecule is a member of the class of isocoumarins that is 6,8-dihydroxy-3,4-dihydro-1H-isochromen-1-one substituted by a [5-hydroxy-3-methyl-1-methylpyran-2-yl]methyl group at position 3. It has been isolated from Chaetomium globosum and Aspergillus flavus. It has a role as an antifungal agent, an antiplasmodial drug, an Aspergillus metabolite and a Chaetomium metabolite. It is a member of isocoumarins, a member of pyrans and a member of resorcinols.	N/A
152423	The molecule is a glycine derivative that is the amide obtained by formal condensation of the carboxy group of glycine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a glycine derivative.	N/A
86289881	The molecule is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#24 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#24.	N/A
16961	The molecule is an organic sodium salt that is the disodium salt of dexamethasone phosphate. It has a role as a glucocorticoid receptor agonist. It contains a dexamethasone phosphate(2-).	N/A
147394	The molecule is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 4', a methoxy group at position 3' and a beta-D-glucopyranosyloxy group at position 7. It has a role as a plant metabolite. It is a flavanone glycoside, a monomethoxyflavanone, a dihydroxyflavanone, a monosaccharide derivative and a beta-D-glucoside. It derives from a (2S)-flavanone.	N/A
5281252	The molecule is a carotenol, the structure of which is (6'R)-beta,epsilon-carotene hydroxy-substituted at C-3 with R-stereochemistry. It derives from a hydride of a (6'R)-beta,epsilon-carotene.	N/A
73417092	The molecule is a fumarate salt prepared from (2S,2'R)-bis-(2-hydroxypropanoyl)propane-1,3-dicarboxylic acid by reaction of one molecule of fumaric acid for every two molecules of (2S,2'R)-bis-(2-hydroxypropanoyl)propane-1,3-dicarboxylic acid. It contains a (2S,2'R)-bis-(2-hydroxypropanoyl)propane-1,3-dicarboxylate.	N/A
118987304	The molecule is a member of the class of cyclobutadipyrimidines that is hexahydro-1,3,6,8-tetraazabiphenylene-2,4,5,7-tetrone carrying an additional methyl substituent at position 4. It has a role as a Mycoplasma genitalium metabolite.	N/A
86289598	The molecule is a 3-oxo Delta(4)-steroid that is pregn-4-ene-3,20-dione substituted by an oxo group at position 17. It is a 3-oxo-Delta(4) steroid, a 20-oxo steroid and an aldehyde. It derives from a hydride of a pregnane.	N/A
91666360	The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position, 3-position and 6-position with palmitic acid. It derives from an alpha,alpha-trehalose.	N/A
86289401	The molecule is a monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of 3-(4-hydroxyimidazol-5-yl)propanoic acid. It is a conjugate base of a 3-(4-hydroxyimidazol-5-yl)propanoic acid.	N/A
25271747	The molecule is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 1-phenyl-7-cyclohexyl-1,2,3,4-tetrahydronaphthalen-5-yl group (the S-enantiomer). A non-steroidal anti-inflammatory drug, it is used to relieve pain and works by preventing the production of endogenous prostaglandins involved in the mediation of pain, stiffness, tenderness and swelling. It has a role as a non-steroidal anti-inflammatory drug, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a non-narcotic analgesic. It is a monocarboxylic acid and a member of cyclohexanes. It derives from a propionic acid.	N/A
442771	The molecule is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 5, 7 and 2' and a methoxy group at position 4'. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a hydroxyisoflavanone, a methoxyisoflavanone and a member of (3R)-2'-hydroxyisoflavanones.	N/A
52937174	The molecule is an abietane diterpenoid that is podocarpa-8,11,13-triene substituted by a propan-2-yl group at position 14, a hydroxy group at position 11 and a carboxy group at position 16. It is isolated from Podocarpus latifolius. It has a role as a metabolite. It is an abietane diterpenoid, a hydroxy monocarboxylic acid and a member of phenols.	N/A
53359350	The molecule is a heterobicyclic compound based on a dihydro-1H-benzo[de]isoquinoline core with substituents at positions 1 and 3 (the S,S stereoisomer). It is used for the treatment of chronic hepatitis C virus genotype 1 infection. It has a role as a peptidomimetic, a hepatitis C protease inhibitor and an antiviral drug. It is a member of isoquinolines, a benzodioxine and a heterobicyclic compound.	N/A
5352099	The molecule is an enone that is a tetraprenyl benzophenone derivative isolated from Rheedia gardneriana and Garcinia brasiliensis. It exhibits anti-allergic, antibacterial, trypanocidal and vasodilating activities. It has a role as a metabolite, an anti-allergic agent, an antibacterial agent, a trypanocidal drug, a vasodilator agent and an anti-inflammatory agent. It is an enol, an enone, a bridged compound, a cyclic ketone and an aromatic ketone.	N/A
6857396	The molecule is a monocarboxylic acid anion that is the conjugate base of N-acetyl-beta-neuraminic acid. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-beta-neuraminic acid.	N/A
16725794	The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 2-chloro-4-(cyclopropylamino)-5-amino-6-methylpyrimidine-4-carboxylic acid with methanol. It is a methyl ester, an aminopyrimidine, a member of cyclopropanes, a primary amino compound, a secondary amino compound and an organochlorine compound.	N/A
9839333	The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-proline. It derives from a L-tryptophan and a L-proline.	N/A
65663	The molecule is a dicarboxylic acid diamide that is dihydrofuran-2(3H)-one (furan-2(5H)-one) in which the hydrogen at position 3 is replaced by an ethoxycarbonyl group and the hydrogen at position 4 is replaced by an N-(isobutylglycyl)amino group (the 2S,3E stereoisomer). A potent inhibitor of cathepsin B and L, and a transition state analogue inhibitor of cathepsin K, piroctone is a prodrug for its active metabolite, piroctone hydroxylation metabolite (PMHM), which is a potent inhibitor of cathepsin B and L and exhibits antifungal activity. It has a role as an antifungal agent, a cathepsin B inhibitor, a cathepsin L (EC 3.4.22.15) inhibitor and a prodrug. It is a dicarboxylic acid diamide, a member of furans, an ethyl ester and a t	N/A
5312441	The molecule is an octadecenoic acid having a cis-double bond at position 13. It is an octadecenoic acid and a straight-chain fatty acid. It derives from a hydride of an octadec-13-ene.	N/A
56955925	The molecule is a branched amino hexasaccharide consisting of a linear tetrasaccharide chain of beta-D-mannose, N-acetyl-beta-D-glucosamine, beta-D-mannose and N-acetyl-D-glucosamine residues, linked sequentially (1->4), (1->3) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked an alpha-D-mannose residue, while to the N-acetyl-D-glucosamine residue at the reducing end is (1->3)-linked an alpha-D-mannose residue. It is an amino hexasaccharide, a glucosamine oligosaccharide and a high-mannose oligosaccharide.	N/A
6941547	The molecule is a monocarboxylic acid anion that is the conjugate base of (S)-2-(4-chloro-2-methylphenoxy)propanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (S)-mecoprop. It is an enantiomer of a (R)-2-(4-chloro-2-methylphenoxy)propanoate.	N/A
7641	The molecule is a diester obtained by the formal condensation of the two carboxy groups of adipic acid with two molecules of 2-ethylhexan-1-ol respectively. It has a role as a metabolite. It derives from an adipic acid.	N/A
53320361	The molecule is a dipeptide consisting of arginyl-phenylalanine (Arg-Phe) having a [cyclohexyl(carbamoyl)amino]methyl group attached to the arginine side-chain. It is a dipeptide and a carboxamide.	N/A
44575705	The molecule is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a diol, a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.	N/A
135398747	The molecule is a pyridinium salt and a methanesulfonate salt. It has a role as a cholinesterase reactivator and a cholinergic drug. It contains a pralidoxime.	N/A
443450	The molecule is a C20-gibberellin, initially identified in Gibberella fujikuroi. It differs from gibberellin A12 in the presence of a beta-OH at C-2 (gibbane numbering). It is a C20-gibberellin and a dicarboxylic acid. It is a conjugate acid of a gibberellin A12(2-).	N/A
126843446	The molecule is a linear seventeen-membered polypeptide comprising the sequence Glu-Asn-Pro-Val-Val-His-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro-Pro-Ser. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the valyl residue at position 86 replaced by alanyl [MBP83-99(A(86))]. It has a role as an epitope.	N/A
70680335	The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->6) and (1->4) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a beta-D-Galp-(1->4)-beta-D-GlcpNAc.	N/A
5464344	The molecule is a dicarboxylic acid resulting from the hydrolysis of the ethyl ester group of quinapril to give the corresponding dicarboxylic acid. The active angiotensin-converting enzyme inhibitor (ACE inhibitor) of the prodrug quinapril. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, an antihypertensive agent and a vasodilator agent. It is a dicarboxylic acid, a member of isoquinolines and a tertiary carboxamide.	N/A
612831	The molecule is a benzophenone that is the methyl ester of 2-(2,6-dihydroxy-4-methyl-5-chlorophenyl)-5-chloro-4-methylbenzophenone. It has a role as a herbicide and a synthetic auxin. It is a member of benzophenones, a member of phenols, an organochlorine compound, a methyl ester and an aromatic ester. It derives from a 2-(2,6-dihydroxy-4-methyl-5-chlorophenyl)-5-chloro-4-methylbenzophenone.	N/A
71581240	The molecule is a pentadecenoyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a coenzyme A and a (9Z)-pentadecenoic acid. It is a conjugate acid of a (9Z)-pentadecenoyl-CoA(4-).	N/A
38521	The molecule is a member of the class of oxanes that is 1,3-oxane substituted by a 2-guanidinovinyl group at position 2 and a hydroxy group at position 5. It is a member of guanidines, a member of oxanes and a secondary alcohol. It derives from a hydride of a 1,3-oxane.	N/A
70697791	The molecule is a sesquiterpene lactone isolated from Artemisia rutifolia and Artemisia iwayomogi and has been shown to inhibit nitric oxide synthase. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a butan-4-olide, a methyl ketone, an enone, an organic heterobicyclic compound and a sesquiterpene lactone.	N/A
25164049	The molecule is a BODIPY dye and a pyrrolidinone. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.	N/A
45266534	The molecule is a 2,3-dehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 2-methylcrotonoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-methylcrotonoyl-CoA.	N/A
16129635	The molecule is a homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Phe, D-Phe, L-Asn, L-Gln, L-Tyr, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. It has a role as an antibacterial agent and a bacterial metabolite. It is a homodetic cyclic peptide, a macrocycle and a peptide antibiotic.	N/A
5351216	The molecule is an oxopurine that is 7H-xanthine in which the hydrogen attached to the nitrogen at position 3 is substituted by a methyl group. It is an intermediate metabolite in the synthesis of caffeine. It has a role as a plant metabolite, a human xenobiotic metabolite and a mouse metabolite. It is an oxopurine and a purine alkaloid. It derives from a 7H-xanthine.	N/A
10262598	The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 7-deoxyloganetic acid with methanol. It is a methyl ester and a cyclic ether. It derives from a 7-deoxyloganetic acid.	N/A
3007855	The molecule is a zinc salt comprising of two chlorine atoms bound to a zinc atom. It is a chloride salt and a zinc salt. It contains a zinc(2+).	N/A
10342293	The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 8, methoxy groups at positions 3 and 7 and prenyl groups at positions 2 and 6. Isolated from Cratoxylum Sumatranum it exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones, a polyphenol and an aromatic ether.	N/A
25240373	The molecule is a triacyl-sn-glycerol in which the acyl groups at positions 1, 2 and 3 are specified as linoleoyl. It has a role as a mouse metabolite. It is a triacyl-sn-glycerol and a linoleoyl containing 1,2,3-triacyl-sn-glycerol.	N/A
136084724	The molecule is the L-alpha-amino acid anion that is the conjugate base of L-dihydrobiopterin, formed by loss of a proton from the carboxy group. It is the major microspecies present at pH 7.3. It is a conjugate base of a L-dihydrobiopterin.	N/A
25245732	The molecule is an epoxy fatty acid anion that is the conjugate base of 9,10-epoxy-18-hydroxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and an epoxy fatty acid anion. It derives from a 9,10-epoxyoctadecanoate. It is a conjugate base of a 9,10-epoxy-18-hydroxyoctadecanoic acid.	N/A
50994838	The molecule is a beta-D-glucoside in which the anomeric position is substituted by a 4-hydroxyphenoxy residue and at positions 2 and 6 by (2E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoyloxy residues. Isolated from Grevillea, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a beta-D-glucoside, a cyclic ketone, an enoate ester, a monosaccharide derivative and a member of phenols.	N/A
5288347	The molecule is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-alpha-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylgalactose derivative.	N/A
46878531	The molecule is an N-substituted pyrraline that is pyrraline in which the hydrogen attached to the pyrrole nitrogen has been replaced by a propyl group.	N/A
24798695	The molecule is a hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyglutaric acid. It derives from a glutaryl-CoA and a 2-hydroxyglutaric acid. It is a conjugate acid of a 2-hydroxyglutaryl-CoA(5-).	N/A
119444	The molecule is a 6-oxo steroid that is ecdysone substituted by a hydroxy group at position 20. It is a 20-hydroxy steroid, a 6-oxo steroid, a 22-hydroxy steroid, a 2-hydroxy steroid, a 3beta-sterol and an ecdysteroid. It derives from an ecdysone.	N/A
129626772	The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as heptanoyl. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a heptanoate ester.	N/A
46878378	The molecule is a phenolate anion that results from the removal of a proton from the hydroxy group at position 7 of 2,3-dihydrobiochanin A. It is the major species at pH 7.3. It is a conjugate base of a 2,3-dihydrobiochanin A.	N/A
516893	The molecule is a potassium salt with formula KO3. It has a role as an oxidising agent, an astringent and a fertilizer. It is a potassium salt, a carbonate salt and a one-carbon compound.	N/A
144935309	The molecule is an aminouracil that is uracil substituted with a (1,5-dideoxy-D-ribityl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is an aminouracil and a pyrimidone. It derives from a uracil.	N/A
71298228	The molecule is an amino pentasaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose, 2-acetamido-beta-D-galactopyranosyl, beta-D-galactopyranose, and 2-acetamido-D-galactopyranose joined together in sequence by (1->2), (1->4), (1->3), and (1->6) glycosidic linkages, respectively. It is an amino pentasaccharide and a member of acetamides.	N/A
447877	The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxydecanoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a medium-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a (R)-3-hydroxydecanoic acid and a decanoyl-CoA. It is a conjugate acid of a (R)-3-hydroxydecanoyl-CoA(4-).	N/A
165627	The molecule is the D-enantiomer of 2-aminoadipic acid. It is a conjugate acid of a D-2-aminoadipate(2-). It is an enantiomer of a L-2-aminoadipic acid.	N/A
65552	The molecule is an iodothyronine compound having iodo substituents at the 3-, 3'-, 5- and 5'-positions. Although some is produced in the thyroid, most of the 3,3',5,5'-tetr iodophenol is generated by mono-deiodination of thyroxine in the peripheral tissues. Its free form occurs in the plasma but most is converted into the corresponding phenolate anion. It has a role as a human metabolite. It is an iodophenol and an iodothyronine. It is a conjugate acid of a 3,3',5,5'-tetr iodophenolate.	N/A
56659551	The molecule is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a furofuran, a primary alcohol, a secondary alcohol and a dimethoxybenzene.	N/A
447154	The molecule is an organic phosphonate and derivative of diphosphonic acid. It is a transition state analogue and hapten used to elicit catalytic antibodies 5C8 and 14B9. It has a role as an epitope. It is an organic phosphonate and a dicarboxylic acid monoamide. It derives from a diphosphonic acid.	N/A
21597398	The molecule is a dicarboxylic acid monoamide obtained by the formal condensation of the carboxylic group of oxirane-2,3-dicarboxylic acid with the amino group of N-(4-aminobutyl)-L-tyrosinamide (the 2S,3S stereoisomer). An antibiotic isolated from the fermentation broth of Penicillium citrinum, it acts as a potent inhibitor of cysteine protease. It has a role as an antimicrobial agent, a cysteine protease inhibitor and a Penicillium metabolite. It is an epoxide, a monocarboxylic acid, a primary amino compound, a member of phenols and a dicarboxylic acid monoamide.	N/A
21843	The molecule is a member of the class of pyrrolidines that is pyrrolidine which is substituted by a methylidene group at position 1. It has a role as a Maillard reaction product.	N/A
444234	The molecule is an imidazolium ion having the cation at position 1. It is a conjugate acid of a 1H-imidazole. It is a tautomer of a 4H-imidazolium.	N/A
92136117	The molecule is a carbohydrate sulfonate that is D-gluconic acid in which the hydroxy group at position 6 is replaced by a sulfo group. It has a role as an Escherichia coli metabolite. It derives from a D-gluconic acid. It is a conjugate acid of a 6-deoxy-6-sulfo-D-gluconate(2-).	N/A
23421197	The molecule is an organophosphate oxoanion that is the dianion of D-galactopyranose 6-phosphate arising from deprotonation of both phosphate OH groups. It has a role as a fundamental metabolite. It is a conjugate base of a D-galactopyranose 6-phosphate.	N/A
9795157	The molecule is a D-galactose 6-sulfate that has alpha configuration at the anomeric centre. It is a D-galactose 6-sulfate and a monosaccharide sulfate. It derives from a D-galactopyranose.	N/A
9500	The molecule is a pyrrolecarboxamide that is pyrrole-2-carboxamide substituted by amino groups at positions 3 and 4 respectively. It has a role as an Escherichia coli metabolite. It is a pyrrolecarboxamide and an aminopyrrole. It derives from a pyrrole-2-carboxamide. It is a conjugate base of a 3,4-diaminopyrrole-2-carboxamide(1+).	N/A
51399572	The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of mupirocin. It is a conjugate base of a mupirocin.	N/A
4685776	The molecule is an organic cation obtained by protonation of the pyridine nitrogen of GS4012 free base. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a GS4012 free base.	N/A
53262356	The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of hexanoyl-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a hexanoyl-CoA.	N/A
7789	The molecule is a hydroxyoctadecanoic acid that is octadecanoic acid (stearic acid) which has been substituted by a hydroxy group at position 12. It is a conjugate acid of a 12-hydroxyoctadecanoate.	N/A
11494158	The molecule is a long-chain polyunsaturated fatty acid composed of heptadecanoic acid having a terminal cis-double bond and a 17-(2-furyl)acetylenyl group. It has a role as an antifungal agent, a fungal metabolite and an antibacterial agent. It is a member of furans, a long-chain fatty acid, an acetylenic fatty acid and a polyunsaturated fatty acid.	N/A
6436079	The molecule is a retinal in which all four exocyclic double bonds have Z- (cis-) geometry. It has a role as a chromophore, a human metabolite and a mouse metabolite.	N/A
444167	The molecule is an N-acyl-amino acid that consists of 6-aminohexanoic acid bearing an N-(2-hydroxy-5-nitrophenyl)acetyl substituent. It is a N-acyl-amino acid, a member of 2-nitrophenols and a C-nitro compound. It derives from a 6-aminohexanoic acid.	N/A
91848035	The molecule is a galactotriose consisting of beta-D-galatopyranose, alpha-D-galactopyranose and D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It derives from a beta-D-Galp-(1->4)-alpha-D-Galp and an alpha-D-galactosyl-(1->3)-D-galactose.	N/A
46906055	The molecule is the tetra-anion obtained by removal of all of the protons from the phosphate groups of D-glycero-beta-D-manno-heptose 1,7-bisphosphate. It is a conjugate base of a D-glycero-beta-D-manno-heptose 1,7-bisphosphate.	N/A
40488837	The molecule is a 14,15-EET(1-) that is the conjugate base of (14R,15S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14R,15S)-EET. It is an enantiomer of a (14S,15R)-EET(1-).	N/A
56655722	The molecule is a triterpenoid saponin isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a carbamate ester, a monosaccharide derivative, a triterpenoid saponin and a member of hexahydronaphthalenes.	N/A
101688128	The molecule is a member of the class of furans that is (2R,3R,5R)-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxo-3,4-dihydrofuran-2-yl]-5-(beta-D-glucopyranosyloxy)-2-methoxy-3,5-dimethylpentanoic acid in which the hydroxy group at position 4 of the furan ring has been converted into the corresponding beta-D-glucoside and in which the hydroxy group at position 3 of the furan ring has been converted into the corresponding 2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(acetyloxy)methyl]-2-oxo-3,4-dihydrofuran-2-yl]ethyl group. It has been used for the treatment of type 1 diabetes mellitus. It has a role as an anti-inflammatory agent	N/A
70698172	The molecule is a lignan that is (+)-lariciresinol substituted by an additional hydroxy group at position 7. It has been isolated from them stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a member of oxolanes, a member of phenols, an aromatic ether and an aromatic ketone. It derives from a (+)-lariciresinol.	N/A
45266554	The molecule is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of (3S)-3-carboxy-3-hydroxypropanoyl-CoA. It is a conjugate base of a (3S)-3-carboxy-3-hydroxypropanoyl-CoA.	N/A
110635	The molecule is an organic heterotricyclic compound found in Hypericum chinense. It has a role as a plant metabolite. It is a member of benzodioxoles, an organic heterotricyclic compound, a cyclic ketone, a lactam and a member of ureas.	N/A
70856898	The molecule is 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. It is a member of morpholines and a tertiary amino compound. It contains a dodecyl group.	N/A
33605	The molecule is a member of the class of pyrimidines that is pyrimidin-5-ylmethanol in which the hydrogens at position 2 are replaced by two 2,4-dichlorophenyl groups. It is a tertiary alcohol, a member of pyrimidines and a dichlorobenzene.	N/A
135926581	The molecule is trianion of 5,10-methenyltetrahydromethanopterin arising from deprotonation of the carboxy and phosphate OH groups; major species at pH 7.3. It is an organophosphate oxoanion and a dicarboxylic acid dianion. It is a conjugate base of a 5,10-methenyltetrahydromethanopterin.	N/A
119058222	The molecule is a docosanoid anion that is the conjugate base of (14S,15S)-epoxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It is a conjugate base of a (14S,15S)-epoxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid.	N/A
76962957	The molecule is an ammonium salt resulting from the formal reaction of the carboxy group of (R)-imazaquin with 1 mol eq. of ammonia. It contains a (R)-imazaquin(1-). It is an enantiomer of a (S)-imazaquin-ammonium.	N/A
9929643	The molecule is a macrolide that is a 14-memebered macrocycle fused to a 1,3-dihydroxybenzene. Isolated from Fungi, it exhibits inhibitory activity against NF-kappaB. It has a role as a NF-kappaB inhibitor and a fungal metabolite. It is a macrolide, a member of phenols, an aromatic ether, a secondary alcohol, a secondary alpha-hydroxy ketone and an oxacycle.	N/A
9953940	The molecule is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfinyl, and amino groups, respectively. It is a nitrile, a dichlorobenzene, a primary amino compound, a member of pyrazoles, a sulfoxide and a member of (trifluoromethyl)benzenes.	N/A
19770548	The molecule is a glycol that is triacontane in which the hydrogens at positions 1 and 2 are replaced by hydroxy groups. It is a glycol and an ultra-long-chain primary fatty alcohol.	N/A
135912260	The molecule is an oxo dicarboxylate. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a 4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylate. It is a conjugate base of a 5-(3'-carboxy-3'-oxopropenyl)-4,6-dihydroxypicolinic acid(1-).	N/A
12590335	The molecule is a sphingoid obtained by formal hydrogenation of the C=C bond of tetradecasphingosine. It is a sphingoid and an aminodiol. It derives from a tetradecasphingosine. It is a conjugate base of a tetradecasphinganine(1+).	N/A
36687778	The molecule is an ammonium ion resulting from the protonation of the nitrogen of alverine. It is a conjugate acid of an alverine.	N/A
56951734	The molecule is a D-galactosyl-N-acylsphinganine in which the acyl group is specified as hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.	N/A
9908268	The molecule is a phosphoethanolamine that is ethanolamine having an amino substituent at position 2, a hydroxy substituent at position 1 and a 4-octylphenyl group at position 3. It is a tautomer of a 2-amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol phosphate(1-).	N/A
6992367	The molecule is a dipeptide formed from L-alpha-aspartyl and L-leucine residues. It is obtained after the hydrolysis of aspartame in intestinal lumen. It has a role as a human xenobiotic metabolite and a human blood serum metabolite.	N/A
91851111	The molecule is a branched amino oligosaccharide that is a pentadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1	N/A
6436223	The molecule is a macrolide antibiotic that is an intermediate in the biosynthesis of pikromycin by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is a macrolide antibiotic, an enol ether, a monosaccharide derivative and a polyketide. It derives from a narbonolide. It is a conjugate acid of a neopikromycin(1-).	N/A
439715	The molecule is a pyrimidine ribonucleoside 2',3'-cyclic phosphate having uracil as the nucleobase It is a pyrimidine ribonucleoside 2',3'-cyclic phosphate and a uridine phosphate. It is a conjugate acid of a 2',3'-cyclic UMP(1-).	N/A
90657180	The molecule is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of any (E)-1-(gamma-L-glutamyl-L-cystein-S-yl)-omega-(methylthio)alkylhydroximate; major species at pH 7.3. It is a conjugate base of an (E)-1-(gamma-L-glutamyl-L-cystein-S-yl)-omega-(methylthio)alkylhydroximate.	N/A
4419940	The molecule is a benzoate that is the conjugate base of 4-nitrobenzoic acid. It has a role as a human xenobiotic metabolite and a bacterial xenobiotic metabolite. It derives from a benzoate. It is a conjugate base of a 4-nitrobenzoic acid.	N/A
58321253	The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 4-aminoazobenzene-3,4'-disulfonic acid. It is a conjugate base of a 4-aminoazobenzene-3,4'-disulfonic acid.	N/A
90657283	The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose.	N/A
72551476	The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-CoA.	N/A
43594	The molecule is a cephalosporin compound having (sulfonooxymethyl)imino and {[(carboxymethyl)sulfonyl]methyl}sulfanyl side-groups. It is used (generally as the corresponding sodium salt) as an antibacterial drug. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative and a carboxylic acid. It is a conjugate acid of a cefuzonam(2-).	N/A
521293	The molecule is a nitrile oxide, a hydracid and a one-carbon compound. It is a conjugate acid of a cyanate. It is a tautomer of an isocyanate.	N/A
132472305	The molecule is a 1,2-diacyl-sn-glycero-3-phosphoglycerol in which the 1- and 2-acyl groups are specified as (9Z,12Z)-octadecadienoyl and (3E)-hexadecenoyl respectively. It has a role as a mouse metabolite. It derives from a palmitoleic acid and a linoleic acid.	N/A
78373	The molecule is a member of the class of dimethoxyacetamides that is N,N-dimethylacetamide in which both of the hydrogens attached to the acetyl group have been replaced by methoxy groups. It is a metabolite of the insecticide methiocarb. It has a role as a marine xenobiotic metabolite.	N/A
3002216	The molecule is a sesquiterpene alkaloid that is isolated from Tripterygium hypoglaucum and Tripterygium wilfordii. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid, a sesquiterpene alkaloid and a tertiary amino compound. It derives from a nicotinic acid.	N/A
10366522	The molecule is a pentacyclic triterpenoid with formula C29H42O4, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a member of catechols. It derives from a hydride of an oleanane.	N/A
6993401	The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-alanine. It derives from a L-tryptophan and a L-alanine.	N/A
1978	The molecule is a member of the class of acetamides that is 1-(4-acetylphenoxy)propan-2-amine in which one of the hydrogens attached to the nitrogen is substituted by a 3-(2-amino-1-hydroxypropyl)-2-methylbutanoyl group. A non-cardioselective beta-blocker, it is used to lower intra-ocular pressure in the management of open-angle glaucoma. It has a role as a beta-adrenergic antagonist, an antiglaucoma drug and an antihypertensive agent. It is a propanolamine, a member of acetamides, an aromatic ether and a secondary alcohol. It is a conjugate base of an acebutolol(1+).	N/A
71296164	The molecule is a member of kanamycins. It has a role as a bacterial metabolite. It is a conjugate base of a 2'-oxokanamycin A(4+).	N/A
54686764	The molecule is a hydrochloride obtained by combining oxytetracycline with one molar equivalent of hydrochloric acid. It has a role as an antibacterial drug, an antimicrobial agent, an antiprotozoal drug and a protein synthesis inhibitor. It contains an oxytetracycline(1+).	N/A
130904	The molecule is a 3-oxo-Delta(4) steroid that is estr-4-en-3-one substituted by an acetyloxy group at position 17 and a 4-dimethylamino phenyl group at position 21. It is a 3-oxo-Delta(4) steroid, an acetate ester and a tertiary amino compound. It derives from a hydride of an estrane.	N/A
70680268	The molecule is a phenolate anion obtained by deprotonation of the phenolic hydroxy group of 4-hydroxy-3-nitrophenylacetaldehyde. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a bacterial xenobiotic metabolite and a mouse metabolite. It is a conjugate base of a 4-hydroxy-3-nitrophenylacetaldehyde.	N/A
86289376	The molecule is a 2-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 2-arachidonoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 2-arachidonoyl-sn-glycero-3-phosphoserine.	N/A
11619632	The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 5 and 7, isoprenyl groups at positions 2 and 8 and a geranyl group at position 4. Isolated from Cratoxylum Sumatranum, it exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol and a member of xanthones.	N/A
25202509	The molecule is a CDP-alkyl phosphate(2-) that is the dianion obtained by removal of two protons from the diphosphate group of CDP-N,N,N-trimethylethanolamine. It has a role as a human metabolite. It is a conjugate base of a CDP-N,N,N-trimethylethanolamine.	N/A
441107	The molecule is a member of the class of pretetramides that is 6-methyltetracene-2-carboxamide carrying six hydroxy substituents at positions 1, 3, 4, 10, 11 and 12. It has a role as a bacterial metabolite. It is a conjugate acid of a 6-methylpretetramide(1-).	N/A
49852315	The molecule is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of aureusidin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an aureusidin.	N/A
5505	The molecule is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens is substituted by 4-methylbenzenesulfonyl group and a hydrogen attached to the other nitrogen is substituted by propyl group. Chlorpropamide is a hypoglycaemic agent used in the treatment of type 2 (non-insulin-dependent) diabetes mellitus not responding to dietary modification. It has a role as a hypoglycemic agent and an insulin secretagogue. It is a N-sulfonylurea and a member of benzenes.	N/A
135398604	The molecule is a dihydrofolic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a dihydrofolate(2-).	N/A
216283	The molecule is a monosaccharide derivative that is the beta-D-glucoside of 7-[(2S)-2-(2-hydroxypropan-2-yl)-2-oxo-3,4-dihydro-2H-furo[3,2-g][1]benzopyran-7-yl]furan-6-ol. Isolated from the rhizomes of Etlingeria elatior, it exhibits inhibitory activity against cyclooxygenase 1 and 2. It has a role as a metabolite and a cyclooxygenase 1/2 inhibitor. It is a beta-D-glucoside, a monosaccharide derivative, a member of furans and a gamma-lactone.	N/A
28928	The molecule is a silyl ether that is dimethylsilane in which one of the hydrogens attached to the silicon is replaced by a chlorine. It is a silyl ether and an organosilicon compound. It derives from a dimethylsilane.	N/A
67495	The molecule is a dibenzothiophene in which the two benzene rings are fused across positions 3 and 4 of the thiophene ring. It has a role as a mutagen.	N/A
91826591	The molecule is a organophosphate oxoanion arising from deprotonation of the carboxy and one of the phosphate OH groups of phosphonoformic acid. It is a monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a phosphonoformic acid. It is a conjugate acid of a phosphonatoformate.	N/A
60962	The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of phenylhydrazine and hydrogen chloride. It contains a phenylhydrazine.	N/A
9863607	The molecule is a tricyclic diterpenoid with formula C20H28O3, originally isolated from the Chinese herb Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a gamma-lactone, an organic heterotetracyclic compound, a member of phenols, a cyclic ether and a cyclic ketone.	N/A
6329	The molecule is the simplest alkaline amine, consisting of ethane having an amino group at the 1-position and a methyl group at the 2-position. It has a role as a fundamental metabolite. It is an alkaline amine and a one-carbon compound. It is a conjugate base of a methylaminium.	N/A
439713	The molecule is an optically active form of allantoin having (R)-(-)-configuration. It has a role as a mouse metabolite. It is an enantiomer of a (S)-(+)-allantoin.	N/A
45480563	The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine(1+) in which the acyl groups at C-1 and C-2 are hexadecanoyl and (11-nitro-2,7-benzoxadiazol-3-yl)-12-aminotridecanoyl respectively. It has a role as a fluorescent probe.	N/A
129900409	The molecule is the carbohydrate acid derivative anion formed from alpha-D-GlcAur-(1->3)-[beta-D-GlcAur-(1->3)-alpha-D-GlcAur-(1->4)]-beta-D-GlcAur-(1->3)-beta-D-GlcAur-(1->6)-beta-D-GlcAur-(1->6)-beta-D-GlcAur-(1->6)-beta-D-GlcAur-(1->6)-beta-D-GlcAur-(1->6)-beta-D-GlcAur-(1->6)-beta-D-GlcAur-(1->6)-beta-D-GlcAur-(1->6	N/A
12735706	The molecule is a gamma-lactone that is tetrahydrofuran-2(3H)-one substituted by a pentyl group at position 3. It has a role as a flavouring agent, a food additive and an anticonvulsant. It derives from a tetrahydrofuran-2(3H)-one.	N/A
522777	The molecule is a member of the class of benzaldehydes carrying methyl and hydroxy substituents at positions 2 and 3 respectively. It has a role as a plant metabolite, a flavouring agent, an antioxidant and an anticonvulsant. It is a member of phenols and a member of benzaldehydes.	N/A
51351660	The molecule is a dTDP-sugar having 4-acetamido-4,6-dideoxy-D-galactose as the sugar component. It derives from a dTDP-D-galactose. It is a conjugate acid of a dTDP-4-acetamido-4,6-dideoxy-D-galactose(2-).	N/A
70698390	The molecule is a monocarboxylic acid that is pimelic acid carrying a 2-(methoxyphenyl)(methylidene)methyl group at position 5. It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is a monocarboxylic acid, an alkyne and an aromatic ether. It derives from a pimelic acid.	N/A
13770100	The molecule is a dicarboxylic acid, a D-serine derivative, a D-alpha-amino acid and a nocardicin. It is a conjugate acid of a nocardicin C(1-) and a nocardicin C(2-).	N/A
49866746	The molecule is a 2'-deoxycytidine phosphate compound having the phosphate group at the 5'-position and an iodo substituent at the 5-position. It is a 2'-deoxycytidine phosphate and an organoiodine compound. It is a conjugate acid of a 5-iodocytidine 5'-monophosphate(2-).	N/A
71581172	The molecule is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA.	N/A
129011096	The molecule is a steroid glucuronide anion that is the conjugate base of 4-hydroxyestrone 4-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 4-hydroxyestrone 4-O-(beta-D-glucuronide).	N/A
161748	The molecule is a polyketide that is 3,4-dihydronaphthalen-1(2H)-one which is substituted at positions 3, 5, 6, and 8 by methoxy groups and at positions 4 and 7 by hydroxy groups. It is the immediate biosynthetic precursor for norepinephrine. It has a role as a human metabolite, a sympathomimetic agent, an adrenergic uptake inhibitor, a neuroprotective agent, an antihypertensive agent, a vasodilator agent, an anti-inflammatory agent, a cardioprotective agent, a human xenobiotic metabolite and a fungal metabolite. It is a polyketide, a member of methoxybenzenes and a member of phenols.	N/A
129320481	The molecule is a homoisoflavonoid that is 3,4-dihydro-2H-1-benzopyran substituted by hydroxy groups at positions 3, 4 and 7 and a (3,4-dihydroxyphenyl)methyl group at position 3 respectively (the 3R,4R-stereoisomer). It has been isolated from Caesalpinia sappan. It has a role as a plant metabolite. It is a homoisoflavonoid and a polyphenol.	N/A
25074887	The molecule is a polypeptide composed of L-alanyl, L-arginyl, L-leucyl, L-glutaminyl, L-tyrosyl, L-seryl, L-histidyl, L-phenylalanyl, L-phenylalanyl, L-tryptophyl, L-lysyl, L-leucyl, and L-alanyl residues joined in sequence. It is an analogue of bradykinin lacking the Phe(8) and Arg(9) residues. It has a role as a bradykinin receptor B2 agonist. It is a polypeptide and a peptidyl amide. It derives from a bradykinin.	N/A
6857777	The molecule is a uridine 5'-phosphate that is the trianion of UTP arising from deprotonation of three of the four phosphate OH groups. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a cofactor. It is a conjugate base of an UTP. It is a conjugate acid of an UTP(4-).	N/A
45480596	The molecule is a tetrasaccharide consisting of three beta-D-galactopyranosyl residues and a beta-D-glucopyranosyl residue joined in sequence by three (1->4) glycosidic bonds. It derives from a beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp and a beta-(1->4)-galactotriose.	N/A
9548843	The molecule is a fatty alcohol that is octacosane substituted by a hydroxy group at position 16. It has a role as a plant metabolite. It derives from a hydride of an octacosane.	N/A
6419	The molecule is a member of the class of chloroethanes that is ethane substituted by chloro groups at positions 1, 1, 2 and 2.	N/A
51351805	The molecule is a branched amino tetrasaccharide consisting of beta-D-galactose at the reducing end having a beta-D-galactosyl-(1->4)-[beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide.	N/A
25010744	The molecule is an N,N-dihydroxy-alpha-amino acid having a 9-thianonyl substituent at the 2-position. It derives from a heptahomomethionine. It is a conjugate acid of a N,N-dihydroxyheptahomomethioninate.	N/A
20843370	The molecule is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It is a conjugate acid of a propylglucosinolate.	N/A
7361	The molecule is a member of the class of furans that is furan which is substituted by a hydroxymethyl group at position 2. It is a member of furans and a primary alcohol.	N/A
102571794	The molecule is a member of the class of leukotrienes that is leukotriene B4 in which one of the methyl hydrogens at position 20 has been replaced by a hydroxy group. It is a leukotriene, a long-chain fatty acid, a secondary allylic alcohol, a triol, an omega-hydroxy fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 20-hydroxy-leukotriene B4(1-).	N/A
71388	The molecule is an adipate salt obtained by combining equimolar amounts of 4-tert-butyl-2-[1-(oxiran-2-ylmethyl)]cyclohex-3-en-1-ol and formylmethanediol. It binds to nucleic acids and can be used in standardised cell culture experiments for the isolation and characterisation of nucleic acid binding proteins. It has a role as a DNA binding agent. It contains a formylmethanediol and a 4-tert-butyl-2-[1-(oxiran-2-ylmethyl)]cyclohex-3-en-1-ol(1+).	N/A
159663	The molecule is a steroid sulfate that is the 3-sulfate of androsterone. It has a role as a human metabolite and a mouse metabolite. It is a 17-oxo steroid and a steroid sulfate. It derives from an androsterone. It is a conjugate acid of an androsterone sulfate(1-). It derives from a hydride of a 5alpha-androstane.	N/A
16219987	The molecule is a hydrochloride obtained by reaction of strychnine with one molar equivalent of hydrochloric acid. It has a role as an avicide, a glycine receptor antagonist, a cholinergic antagonist and a neurotransmitter agent. It contains a strychnine(1+).	N/A
784	The molecule is a member of reactive oxygen species, a radical, an inorganic radical and a diatomic oxygen. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite.	N/A
70678534	The molecule is a 6-oxo monocarboxylic acid and a 2-hydroxy monocarboxylic acid. It derives from a sorbic acid. It is a conjugate acid of a 2-hydroxy-6-oxohexa-2,4-dienoate.	N/A
44559078	The molecule is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 4' , a prenyl group at position 6 and a gem-dimethylpyran ring fused across positions 7 and 8. Isolated from Lonchocarpus utilis and Lonchocarpus urucu, it acts as a NADH:ubiquinone reductase inhibitor. It has a role as an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor and a plant metabolite. It is a monohydroxyflavanone, a dimethoxyflavanone, an extended flavonoid, a pyranochromane and a member of 4'-methoxyflavanones.	N/A
72551525	The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA.	N/A
124079391	The molecule is a monoterpenoid indole alkaloid with formula C21H24N2O3, originally isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a monoterpenoid indole alkaloid, an olefinic compound, an organic heterohexacyclic compound, a primary alcohol, a tertiary amine oxide and a tertiary amino compound.	N/A
47528	The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of pyridine-3-carboxylic acid with the primary amino group of 2-nitroethanolamine. It has a role as a neurotoxin. It is a C-nitro compound, a monocarboxylic acid amide and a member of pyridines. It derives from a pyridine-3-carboxylic acid and a 2-nitroethanolamine.	N/A
24892731	The molecule is a wax ester obtained by the formal condensation of 26-methylenetrilinol with palmitic acid. It has a role as a plant metabolite. It is a wax ester and a hexadecanoate ester. It derives from a 26-methylenetrilinol.	N/A
122198249	The molecule is a docosanoid anion that is the conjugate base of (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a hydroperoxy fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoic acid.	N/A
102453304	The molecule is a glycosylphenylpyridine consisting of beta-L-fucosyl-N-acetyl-D-glucosamine attached to 4-coumaric acid via an aryl hydroxy group; major species at pH 7.3. It has a role as a plant metabolite. It is a glycosylpyridine and a glycosylphenylpyridine. It derives from a 4-coumaric acid.	N/A
91854726	The molecule is an alpha-L-fucoside resulting from the formal condensation of the hydroxy group at position 2 of D-mannitol with alpha-L-fucose. It is an alpha-L-fucoside and a glycosyl alditol. It derives from a D-mannitol.	N/A
643327	The molecule is the (R)-enantiomer of 3-phenyllactic acid. It is a (2R)-2-hydroxy monocarboxylic acid and a 3-phenyllactic acid. It is a conjugate acid of a (R)-3-phenyllactate. It is an enantiomer of a (S)-3-phenyllactic acid.	N/A
3078139	The molecule is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfinyl, and amino groups, respectively. It is a nitrile, a dichlorobenzene, a primary amino compound, a member of pyrazoles, a sulfoxide and a member of (trifluoromethyl)benzenes.	N/A
2689	The molecule is a member of the class of quinoxalines that is quinoxaline which is substituted at positions 2 and 3 by piperazin-1-yl and p-trifluoromethylphenyl groups, respectively. A potent and selective 5-HT1B/1D receptor antagonist (pKi values are 8.5 for both guinea pig 5-HT1D and rat 5-HT1B receptors). Displays > 100-fold selectivity over 5HT1A, 5-HT2A, 5-HT2C receptors and other receptor types. Centrally active following systemic administration. It is a member of quinoxalines, an organofluorine compound and a N-alkylpiperazine. It is a conjugate base of a 3-[4-(4-methylpiperazin-1-yl)phenyl]quinoxaline-2-ium(2+).	N/A
13454957	The molecule is a naphthoic acid that is naphthalene-1-carboxylic acid with a methyl substituent at position 2. It has a role as a bacterial xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of an o-toluate.	N/A
5238	The molecule is a metal iodide salt with a sodium(1+) counterion. It has a role as a poison and an antifungal drug. It is an inorganic sodium salt and an iodide salt. It contains an iodide.	N/A
70680348	The molecule is a 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (E)-isohexadec-2-enoyl-CoA; major species at pH 7.3. It is a conjugate base of an (E)-isohexadec-2-enoyl-CoA.	N/A
191796	The molecule is a para-terphenyl that is the 3,3''-dihydroxy derivative of terphenyllin. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a para-terphenyl, a dimethoxybenzene and a member of catechols. It derives from a terphenyllin.	N/A
91826524	The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3beta-hydroxychola-5,20(22)-dien-24-oic acid. It is a conjugate acid of a 3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA(4-).	N/A
445457	The molecule is the conjugate acid of glycine, arising from protonation of the amino group. It has a role as a fundamental metabolite. It is a conjugate acid of a glycine.	N/A
86289144	The molecule is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It derives from an octadecanoic acid and a linoleic acid. It is a conjugate acid of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-).	N/A
21668242	The molecule is a doubly-charged ammonium ion arising from protonation of the primary and secondary amino groups of N-methylputrescine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-methylputrescine.	N/A
45266792	The molecule is a 3-hydroxy fatty acid produced by Mycobacterium tuberculosis. It has a role as a bacterial metabolite. It is a mycolic acid, a 3-hydroxy fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of a 3-hydroxymycolate.	N/A
440184	The molecule is a derivative of pyruvic acid carrying a 3-iodo-4-hydroxyphenyl group at the 3-position. It derives from a pyruvic acid. It is a conjugate acid of a (3-iodo-4-oxidophenyl)pyruvate(2-).	N/A
5277135	The molecule is a quinolone that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted at positions 1, 6, and 7 by 2-fluoro-4-chlorophenyl, methyl, and (2S)-2-hydroxypropyl groups, respectively, and at position 8 by a methoxy group. It is a quinolone, a monocarboxylic acid, an oxacycle, an aromatic ether, an organofluorine compound, an organochlorine compound, a secondary alcohol and a quinolone antibiotic.	N/A
71296160	The molecule is a sterigmatocystin that is the 11-hydroxy-8-O-methyl derivative of sterigmatocystin. It has a role as a metabolite. It is a member of sterigmatocystins and a cyclic acetal. It derives from a sterigmatocystin.	N/A
56955935	The molecule is an amino pentasaccharide comprised of two N-acetylated glucosamine residues sulfated on O-6, and three galactosyl residues, of which one is at the reducing end and another is at the non-reducing end. It is an intermediate in the keratan sulfate degradation pathway. It has a role as a mouse metabolite.  Based on the above examples, analyse the similarities and differences between the examples and finally generate a caption for the molecule: CC(CC(=O)O[C@@H]1[C@H]([C@@H](O[C@H]2[C@@H]1O[C@](OC2)(C)C(=O)[O-])O[C@@H]3[C@H]([C@@H](O[C@H]4[C@H]3O[C@@](OC4)(C)C(=O)[O-])O[C@H]5[C@@H](O[C@H]([C@@H]([C@@H]5O)O)O[C@H]6[C@H](O[C@H]([C@@H]([C@@H]6O)O)O[C@H]7[C@H]([C@@H](O[C@H]([C@@H]7O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C	N/A
51351654	The molecule is an organosulfate oxoanion resulting from the deprotonation of the sulfate group of 6-deoxy-6-sulfo-D-glucopyranose; major species at pH 7.3. It is a conjugate base of a 6-deoxy-6-sulfo-D-glucopyranose.	N/A
45266906	The molecule is an organochloride salt consisting of equimolar amounts of meglumine and hydrogen chloride. It has a role as a diuretic and an antihypertensive agent. It contains a meglumine.	N/A
443290	The molecule is a 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid. It is a conjugate acid of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate. It is an enantiomer of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid.	N/A
5976	The molecule is a hydrochloride salt formed by reaction of equimolar amounts of trimethyltriazane and hydrogen chloride. It contains a trimethyltriazane(1+).	N/A
10917111	The molecule is a steroid alkaloid that is 5alpha-ergostan-7,22-diene substituted by a 3beta-hydroxy group and an N-(2-aminocarbonyl)pyrrolidin-3-yl moiety at position 3. Isolated from the culture broth of the fungus Myrothecium sp. It exhibits cytotoxicity towards human cancer cell lines. It has a role as an antineoplastic agent and a fungal metabolite. It is a steroid alkaloid, a member of pyrrolidinamides, a monocarboxylic acid amide and a 3beta-sterol. It derives from a hydride of a 5alpha-ergostane.	N/A
44232492	The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-leucine. It derives from a L-glutamine and a L-leucine.	N/A
71308401	The molecule is a 3-oxo-5beta-steroid that is 5beta-pregnane substituted by an oxo group at position 3 and a hydroxy group at position 20. It is a 20-hydroxy steroid and a 3-oxo-5beta-steroid. It derives from a hydride of a 5beta-pregnane.	N/A
122706246	The molecule is an aminoacyl ribonucleotide obtained by formal condensation of the phosphate group of AMP with the carboxy group of D-alanine. It is an aminoacyl ribonucleotide, a secondary carboxamide, a monocarboxylic acid amide and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate and a D-alanine. It is a conjugate acid of a D-alanyl-AMP(1-). It is an enantiomer of a L-alanyl-AMP.	N/A
135738580	The molecule is a biopterin in which the 1,2-dihydroxypropyl group has (1R,2S)-configuration; naturally occurring form. It is an enantiomer of a D-erythro-biopterin.	N/A
4929	The molecule is a diamino-1,3,5-triazine that is N-(tert-butyl)-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a methylthio group at position 6. It has a role as a herbicide. It is a diamino-1,3,5-triazine and a methylthio-1,3,5-triazine.	N/A
131801225	The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of beta-D-mannosyl C32-phosphomycoketide; major species at pH 7.3. It is a conjugate base of a beta-D-mannosyl C32-phosphomycoketide.	N/A
54684893	The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one in which the hydrogens at positions 4 and 6 are substituted by hydroxy and 3-pyridyl groups respectively. It has a role as a metabolite. It is a member of 2-pyranones and a member of pyridines.	N/A
91856782	The molecule is a trisaccharide consisting of beta-D-glucopyranose, alpha-D-galactopyranose and beta-D-galactopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It derives from an alpha-D-Glcp-(1->4)-beta-D-Galp.	N/A
443326	The molecule is a monoterpenoid indole alkaloid with formula C22H24N2O3, isolated from several Tabernaemontana species. It is a monoterpenoid indole alkaloid, a tertiary amino compound, a phenol, a methyl ester and an organic heteropentacyclic compound. It is a conjugate base of a 16-hydroxytabersoninium.	N/A
12546498	The molecule is an ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate that has S configuration at the carbon bearing the phenyl group and R configuration at the carbon bearing the dimethylamino group. The opioid analgesic tilidine is the racemate comprising equimolar amounts of dextilidine and its enantiomer, ent-dextilidine. A prodrug, tilidine is converted by the liver to the active analgesic, nortilidine; virtually all of the opioid activity resides in the (1S,2R) isomer (i.e. the isomer derived from dextilidine). It has a role as an opioid analgesic and a prodrug. It is an enantiomer of an ent-dextilidine.	N/A
23615569	The molecule is dianion of D-ribitol 1-phosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a D-ribitol 1-phosphate.	N/A
12313148	The molecule is a trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by a methyl substituent at C-3 and by hydroxy groups at C-1, C-2 and C-8. It derives from a chrysophanol. It is a conjugate acid of a nataloe-emodin(1-).	N/A
18554	The molecule is a member of the class of furans that is furan substituted by an ethyl group at position 2. It has a role as a food flavour component and a Maillard reaction product.	N/A
86583511	The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose.	N/A
86290182	The molecule is a 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the the carboxy groups of 2-carboxytetracosanoic acid. It is a conjugate acid of a 2-carboxytetracosanoyl-CoA(5-).	N/A
21981466	The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxylauric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a medium-chain fatty acid anion and a 2-hydroxy fatty acid anion 12:0. It derives from a dodecanoate. It is a conjugate base of a 2-hydroxylauric acid.	N/A
10322911	The molecule is a pentacyclic triterpenoid with formula C31H42O7, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a carbopolycyclic compound, an enone, an oxo monocarboxylic acid, a member of catechols, an aldehyde, a pentacyclic triterpenoid and a hydroxy monocarboxylic acid.	N/A
5320945	The molecule is a trihydroxyflavone that is quercetin in which the hydroxy groups at positions 3 and 3' have been replaced by methoxy groups. It has been isolated from several plant species and exhibits anti-bacterial and anti-cancer properties. It has a role as a plant metabolite, an antibacterial agent, an antineoplastic agent and an apoptosis inducer. It is a trihydroxyflavone, a dimethoxyflavone and a member of flavonols. It derives from a quercetin.	N/A
23615442	The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 4-hydroxycyclohex-2-en-1-carboxylic acid; major species at pH 7.3. It is a conjugate base of a 4-hydroxycyclohex-2-en-1-carboxylic acid.	N/A
71764877	The molecule is a member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a 2,4,6,8,10-pentahydroxypentacosyl group at position 6 and an acetoxy group at position 5. It has been isolated from Cryptocarya species. It has a role as a metabolite and a plant metabolite. It is a member of 2-pyranones, a pentol and an acetate ester.	N/A
25202957	The molecule is zwitterionic form of guanidinoethyl methyl phosphate arising from transfer of a proton from the phosphate to the guanidino group; major species at pH 7.3. It is a tautomer of a guanidinoethyl methyl phosphate.	N/A
794	The molecule is a 2-oxo monocarboxylic acid that is pyruvic acid substituted by a 1H-imidazol-4-yl group at position 3. It has been found in Lycopersicon esculentum It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a 2-oxo monocarboxylic acid and a member of imidazoles. It derives from a pyruvic acid. It is a conjugate acid of a 3-(imidazol-4-yl)pyruvate.	N/A
6440522	The molecule is a monocarboxylic acid that is 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)cyclopropanecarboxylic acid in which the cyclopropane ring is substituted by geminal methyl groups. It is a member of cyclopropanes, an organofluorine compound and an organochlorine compound. It derives from a 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid.	N/A
138911110	The molecule is a tripeptide composed of L-proline, L-glutamic acid and L-isoleucine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-proline, a L-glutamic acid and a L-isoleucine.	N/A
6857574	The molecule is a sulfur oxoanion. It is a conjugate base of a dithionous acid. It is a conjugate acid of a dithionite(2-).	N/A
25195446	The molecule is an organic chloride salt having malachite green cation and sulfate anion. It has a role as an antibacterial agent, an antifungal agent, an environmental contaminant, a fluorochrome, a histological dye and a poison. It contains a malachite green cation.	N/A
9960512	The molecule is a glycosyloxyflavone that is kaempferol having a beta-D-sophorotriosyl residue attached at position 3 via a glycosidic linkage. It has a role as a plant metabolite and a hepatoprotective agent. It is a trisaccharide derivative, a trihydroxyflavone, a glycosyloxyflavone and a kaempferol O-glucoside.	N/A
88730540	The molecule is an O-acyl-L-carnitine in which the acyl group specified is oxoacetyl. It is an O-acetylcarnitine and an O-acyl-L-carnitine. It derives from a 3-oxobutanoic acid.	N/A
14636489	The molecule is a member of the class of phenols that is phenol substituted by a polyprenyl group at position 2 and a methoxy group at position 5. It is a member of phenols, an ether and a polymer.	N/A
57339207	The molecule is an organic cation obtained by protonation of the four free amino groups of 2''-acetylneomycin C; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2''-acetylneomycin C.	N/A
24589	The molecule is a compound of beryllium (+2 oxidation state) and fluoride in the ratio 1:2. It is a beryllium molecular entity and an inorganic fluoride.	N/A
102502420	The molecule is an acyclic triterpene that is 3-methylidenetetracosa-1,6,10,14,18,22-hexaene carrying five methyl substituents at positions 7, 11, 15, 19 and 23 (the E,E,E,E,E-geoisomer). It has a role as a bacterial metabolite. It is a polyene and a triterpene.	N/A
439462	The molecule is a N-glycosyl compound, a ribose monophosphate, an aminopyrimidine and a hydroxypyrimidine. It is a conjugate acid of a 5-amino-6-(5-phosphonatoribosylamino)uracil(2-).	N/A
11957475	The molecule is a hydrochloride salt that is obtained by reaction of 1-(3-chlorophenyl)-N-[2-(2-hydroxyethyl)phenyl]piperazine with two equivalents of hydrogen chloride. Potent and selective inhibitor of dopamine uptake (KD = 5.5 nM in rat striatal membranes). It has a role as a dopamine uptake inhibitor. It contains a 1-(3-chlorophenyl)-N-[2-(2-hydroxyethyl)phenyl]piperazinediium(2+).	N/A
154373	The molecule is a tetrol consisting of 2,3,4,5-tetrahydrofuran with hydroxy substituents at positions 2, 3, 4 and 5 and a propoxy substituent at position 6. It has a role as a volatile oil component and a plant metabolite. It is a tetrol and a member of oxolanes.	N/A
32329	The molecule is an amino acid ester that is the ethyl ester of cyclohex-3-ene-1-carboxylic acid in which the cyclohexane ring is substituted at positions 1 and 2 by methylamino and phenyl groups, respectively. It is a beta-amino acid ester, an ethyl ester and a secondary amino compound.	N/A
5275227	The molecule is a tetrahydroxyflavanone having a structure of naringenin bearing an additional hydroxyl substituent at position 2' as well as a (2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl (lavandulyl) substituent at position 8'. It is a tetrahydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.	N/A
5461003	The molecule is an octadecatrienoate that is the conjugate base of gamma-linolenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a gamma-linolenic acid.	N/A
6223	The molecule is an organic heterohexacyclic compound and an organic disulfide. It has a role as an antineoplastic agent and a mitogen. It derives from a hydride of an ecdysone.	N/A
21707971	The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxytetracosanoic acid (lignoceric acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a very long-chain fatty acid anion and a 2-hydroxy fatty acid anion 24:0. It derives from a tetracosanoate. It is a conjugate base of a 2-hydroxytetracosanoic acid.	N/A
299	The molecule is a cyclodiene organochlorine insecticide that is 3a,4,7,7a,8,10a-hexahydrocyclopenta[c]tetraene substituted by chlorine atoms at positions 1, 4, 5, 6, 7, 8, 9, 10, 11 and 12. Formerly used to kill termites, ants and other insects in agricultural and domestic situations. It has a role as a GABA-gated chloride channel antagonist, an agrochemical, an antibacterial agent, a persistent organic pollutant and an antifungal agent. It derives from a hydride of a cyclopenta[c]tetraene.	N/A
44322045	The molecule is a primary fatty amide resulting from the formal condensation of the carboxy group of (6Z)-hexadecenoic acid with ammonia. It has a role as a human metabolite. It derives from a (6Z)-hexadec-6-enoic acid.	N/A
11431811	The molecule is the monohydrate form of ipratropium bromide. An anticholinergic drug, ipratropium bromide blocks the muscarinic cholinergic receptors in the smooth muscles of the bronchi in the lungs. This opens the bronchi, so providing relief in chronic obstructive pulmonary disease and acute asthma. It has a role as a muscarinic antagonist and a bronchodilator agent. It contains an ipratropium bromide.	N/A
16736470	The molecule is a cardenolide glycoside that is taraxastin in which the hydroxy group at position 3 has been converted to the corresponding acetate ester. It has been isolated from the roots of Carthamus tinctorius. It has a role as a metabolite and a plant metabolite. It is a cardenolide glycoside, a steroid ester, a monosaccharide derivative and an acetate ester. It derives from a taraxastin.	N/A
10428459	The molecule is a tetramethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7, 3' and 4' and a hydroxy group at position 5'. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a tetramethoxyflavone and a monohydroxyflavone. It derives from a flavone.	N/A
20843347	The molecule is a thia-alkylglucosinolate that has a 3-(methylsulfanyl)propyl side chain attached to the sulfonated oxime group. It derives from a butylglucosinolate. It is a conjugate base of a glucoiberverin.	N/A
46878548	The molecule is an N-formyl amino acid that is fructosyllysine in which the amino group at position 6 of the fructose moiety has been converted into the corresponding formate. It is a glyco-amino acid and a N-formyl amino acid. It derives from a fructosyllysine.	N/A
20593234	The molecule is a dipeptide consisting of N-(isopropoxycarbonyl)valyl and 5-fluoro-1,3-benzothiazol-2-yl residues joined by a peptide linkage. It is a member of benzothiazoles, an organofluorine compound, a carbamate ester and a dipeptide. It derives from a valine.	N/A
131953102	The molecule is a member of the class of glycerophosphoglycerols obtained by formal condensation of the carboxy group of oleic acid with one of the secondary hydroxy groups of (R,R)-glycero-1-phospho-1'-glycerol It derives from an oleic acid. It is a conjugate acid of a (R,R)-2-oleoylglycero-1-phospho-1'-glycerol(1-). It is an enantiomer of a (S,S)-2-oleoylglycero-1-phospho-1'-glycerol.	N/A
136041715	The molecule is trication of streptothricin F arising from protonation of the guanidino and amino groups. It is a conjugate acid of a streptothricin F.	N/A
9548707	The molecule is a carbobicyclic compound and sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted by a propan-2-yl group at position 3 and by methyl groups at positions 4a and 5 (the 3R,4aS,5R- diastereoisomer). It is a carbobicyclic compound, a sesquiterpene and a polycyclic olefin.	N/A
27982	The molecule is a phosphonic acid having a 1-chloroethyl group attached to the phosphorus. It is a member of phosphonic acids and an organochlorine compound. It derives from a phosphonic acid.	N/A
124202389	The molecule is an N-hydroxy-L-polyhomomethionine in which there are seven methylene groups between the alpha-carbon and sulfur atoms. It is a N-hydroxy-L-polyhomomethionine and a N-hydroxypentahomomethionine. It is a conjugate acid of a N-hydroxy-L-pentahomomethioninate.	N/A
72193815	The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z)-icosadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,11Z)-icosadienoyl-CoA.	N/A
5280886	The molecule is an isoprostane that is prostaglandin F2alpha having an additional double bond at position 11 as well as loss of the methyl group at position 18. It has a role as a bronchoconstrictor agent and a biomarker. It derives from a prostaglandin F2alpha. It is a conjugate acid of an 11-epi-prostaglandin F2alpha(1-).	N/A
138911104	The molecule is a tripeptide composed of L-serine, L-leucine and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-serine and a L-leucine.	N/A
90657477	The molecule is an apo carotenoid sesquiterpenoid and an enal. It has a role as a plant metabolite. It is an enal and an apo carotenoid sesquiterpenoid.	N/A
11597571	The molecule is an aromatic ether, a member of pyrazoles, a member of monofluorobenzenes, a member of monochlorobenzenes and a primary amino compound. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent.	N/A
73412	The molecule is a pentacyclic triterpenoid that is urs-12-ene substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3, 19 and 23 (the 2alpha,3alpha stereoisomer). It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an ursane.	N/A
6439463	The molecule is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a ToTo-1(4+).	N/A
39186	The molecule is a 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate in which both stereocentres have S configuration. It is a cGMP-activated K+ channel blocker. It has a role as a potassium channel blocker. It is a conjugate base of a diltiazem(1+). It is an enantiomer of an ent-diltiazem.	N/A
52921892	The molecule is a HEPE that is (5Z,8Z,11Z,13E,17Z)-icosapentaenoic acid in which the hydroxy group is located at the 15(R)-posiiton. It has a role as a mouse metabolite, an anti-inflammatory agent and a human xenobiotic metabolite. It is a conjugate acid of a 15(R)-HEPE(1-). It is an enantiomer of a 15(S)-HEPE.	N/A
70678946	The molecule is a linear amino tetrasaccharide comprising N-acetyl-beta-D-galactosaminyl, alpha-D-galactosyl, beta-D-galactosyl and N-acetyl-beta-D-glucosaminyl residues linked sequentially (1->3), (1->3) and (1->4). It is an amino tetrasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.	N/A
134160289	The molecule is a glycophytoceramide having an alpha-D-galactosyl residue at the O-1 position, a 3-phenylpropanoyl group attached to the nitrogen and a hexacosanoyl group attached to the carbon at position 4. It has a role as an antineoplastic agent. It derives from a phytosphingosine.	N/A
91847674	The molecule is an alpha-D-mannoside that is D-mannitol in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-mannopyranoside. It is an alpha-D-mannoside and a glycosyl alditol. It derives from a D-mannitol.	N/A
5460064	The molecule is trianionic form of 3-phosphonopyruvic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is an organophosphate oxoanion and a 2-oxo monocarboxylic acid anion. It derives from a pyruvate. It is a conjugate base of a 3-phosphonopyruvic acid.	N/A
24892804	The molecule is a tricarboxylic acid that is the (R)-dihomo derivative of citric acid. It is a conjugate acid of a (2R)-trihomocitrate(3-).	N/A
83133	The molecule is an aryl phosphate resulting from the formal condensation of phosphoric acid with 2-naphthol. It is a member of naphthols and an aryl phosphate. It derives from a 2-naphthol.	N/A
68934	The molecule is a 2',3'-cyclic purine nucleotide in which the purine nucleobase is specified as cytosine. It is a 2',3'-cyclic purine nucleotide, a cytidine 2',3'-cyclic phosphate and a mononucleotide. It is a conjugate acid of a 2',3'-cyclic CMP(1-).	N/A
9924495	The molecule is a pyridine alkaloid that is 2,3'-bipyridine-6,8-dione substituted at position 3 by a phenyl group which in turn is substituted at the para position by a cyano group while the hydrogens at position 2 are replaced by a hydroxy group and a pyridin-2-yl group respectively. It has a role as an anticonvulsant, an AMPA receptor antagonist and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of bipyridines, a pyridine alkaloid, a nitrile and a monohydroxypyridine.	N/A
6919029	The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of (S,S)-tramadol. It is a conjugate acid of a (S,S)-tramadol. It is an enantiomer of a (R,R)-tramadol(1+).	N/A
56927826	The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (R)-NADPH; major species at pH 7.3. It is a conjugate base of a (R)-NADPH.	N/A
91860861	The molecule is a mannopentaose comprised of an linear chain of four alpha-D-mannose residues, linked sequentially (1->2), (1->2) and (1->6), to the reducing-end residue of which is also linked (1->6) a fifth alpha-D-mannose. It has a role as an epitope.	N/A
86289382	The molecule is an organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups as well as protonation of the amino group of (S)-2-amino-3-oxo-4-(phosphonooxy)butanoic acid; major species at pH 7.3. It is an organophosphate oxoanion and an alpha-amino-acid anion. It is a conjugate base of a (S)-2-amino-3-oxo-4-(phosphonooxy)butanoic acid.	N/A
25164046	The molecule is a BODIPY dye and a pyrrolidinone. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.	N/A
442668	The molecule is an organic heterotricyclic compound that is 7,8-dihydro-2H,6H-2,6-bi benzopyran-2-one substituted by a hydroxyphenyl group at position 3, methoxy groups at positions 5 and 7 and a methylenedioxy group across positions 6 and 7. It is isolated from the stems of Kadsura ananosma and has been shown to exhibit neuroprotective activity. It has a role as a metabolite and a neuroprotective agent. It is an organic heterotricyclic compound, an aromatic ether, a cyclic ketone, a member of phenols and a member of benzodioxoles.	N/A
15950376	The molecule is an organic fluorine compound that consists of 1,3-benzothiazole substituted at positions 2, 6 and 7 by 4-amino-3-methylphenyl, fluorine and hydroxy groups respectively. It is used as a radioactive label for diagnostic imaging. It has a role as a radioactive label. It is an organofluorine compound, a member of benzothiazoles and a substituted aniline.	N/A
16070027	The molecule is a member of the class of borobenzenes that is borobenzene in which the hydrogens at positions 2 and 3 have been replaced by hydroxy groups.	N/A
21584050	The molecule is decaanion of 1D-myo-inositol pentakisphosphate arising from global deprotonation of the phosphate functions. It is a conjugate base of a 1D-myo-inositol pentakisphosphate.	N/A
82229	The molecule is a fenchone that has 1R,4S stereochemistry. A colourless, oily liquid found in fennel oil, it is used in perfumery and as flavour in foods. It is an enantiomer of a (1S,4R)-fenchone.	N/A
100929735	The molecule is an abietane diterpenoid with formula C20H26O2, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite and an anti-inflammatory agent. It is an abietane diterpenoid, a carbotricyclic compound, an aromatic ether, a monocarboxylic acid and a tricyclic diterpenoid.	N/A
91825621	The molecule is an organic cation obtained by deprotonation of the carboxy group and protonation of the two amino groups of chloroeremomycin; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a chloroeremomycin.	N/A
24778937	The molecule is a phosphatidylcholine 36:3 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (6Z,9Z)-octadecadienoyl respectively. It derives from an oleic acid and a linoleic acid.	N/A
56932132	The molecule is a dicarboxylic acid diamide that is N-propanoyl-4-(2-thienylmethyl)-N-phenylbenzamide substituted at position on the thiophene ring by a (1H-1,2,3-triazol-1-yl)methyl group. It is a member of triazoles, a member of thiophenes, a dicarboxylic acid diamide and a substituted aniline.	N/A
9543207	The molecule is a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid in which the acyclic double bond has E-geometry. It is a conjugate acid of a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate.	N/A
2537	The molecule is a carbobicyclic compound that is fenchane in which the hydrogens at position 2 are replaced by an oxo group. It is a component of essential oil from fennel (Foeniculum vulgare). It has a role as a plant metabolite. It is a cyclic terpene ketone, a carbobicyclic compound and a monoterpene ketone. It derives from a hydride of a fenchane.	N/A
134820072	The molecule is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-[(2E)-3-methylhex-2-enoyl]-L-glutamine. The major species at pH 7.3. It is a conjugate base of a N-[(2E)-3-methylhex-2-enoyl]-L-glutamine.	N/A
445896	The molecule is an organochlorine compound that is the N,N-dichloro derivative of benzylpenicillenic acid. It is a secondary alcohol, a member of benzenes, an organochlorine compound, a monocarboxylic acid amide and a benzylpenicillenic acid.	N/A
440217	The molecule is an amide obtained by formal condensation of the carboxy group of pantothenic acid and the amino group of L-cysteine. It has a role as a metabolite. It is a thiol and a member of pantetheines.	N/A
90659865	The molecule is a secondary amino compound that is spermidine in which each of the primary amino groups has been mono-acylated by formal condensation with trans-sinapic acid. It has a role as a plant metabolite. It is an enamide, a polyphenol, a dimethoxybenzene, an aromatic ether and a secondary amino compound. It derives from a trans-sinapic acid and a spermidine. It is a conjugate base of a N(1),N(8)-bis(sinapoyl)-spermidine(1+).	N/A
69413	The molecule is a nitrile that is cyanamide in which one of the hydrogens is replaced by a 2-aminoethyl group. It has a role as an Escherichia coli metabolite. It is a nitrile and a primary amino compound. It derives from a cyanamide. It is a conjugate acid of a 2-(cyanomethyl)ammonium.	N/A
51041530	The molecule is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group and a methyl group at position 7, an oxo group at position 8, a propyl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 6. Isolated from Penicillium commune, it exhibits antibacterial and antineoplastic activities. It has a role as an antineoplastic agent and a Penicillium metabolite. It is an azaphilone, a benzoate ester, a member of isochromenes, a tertiary alcohol, a member of catechols, an aromatic ether and a tertiary alpha-hydroxy ketone.	N/A
3339	The molecule is a carboxylic ester obtained by the formal condensation of the carboy group of 2,2-dimethylacetic acid with the hydroxy group of 4-{[4-(4-chlorophenyl)phenyl]carbonyl}phenol. It is a metabolite of the drug fenofibrate. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a chlorobenzophenone, a carboxylic ester and an aromatic ketone.	N/A
25203706	The molecule is a phenolate anion that is the conjugate base of questin-2-one, obtained by deprotonation of the phenolic hydroxy group at position 7; major species at pH 7.3. It is a conjugate base of a questin-2-one.	N/A
3036388	The molecule is a hydroxybut-2-ene consisting of ethylidene glycol having the hydroxy groups located at the 1- and 3-positions. It has a role as a protic solvent and a human metabolite. It is a hydroxybut-2-ene and a glycol.	N/A
181671	The molecule is an aryl sulfate that is paracetamol in which the hydroxy group has been replaced by a sulfooxy group. It has a role as a drug metabolite. It is an aryl sulfate and a member of acetamides. It derives from a paracetamol. It is a conjugate acid of a 2-acetamidophenol sulfate(1-).	N/A
135398667	The molecule is a deoxyinosine phosphate that is 5'-inosinic acid in which the hydroxy group at position 2' by a hydrogen atom. It has a role as an Escherichia coli metabolite, a human metabolite, a mouse metabolite and a Mycoplasma genitalium metabolite. It is a purine 2'-deoxyribonucleoside 5'-diphosphate and a deoxyinosine phosphate. It derives from an IMP. It is a conjugate acid of a 2'-deoxyinosine-5'-diphosphate(3-).	N/A
5280534	The molecule is an epoxy fatty acid consisting of (6E,8Z,10E,12E)-icosatetraenoic acid having the epoxide group across positions 4-5. It is an epoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid.	N/A
86289841	The molecule is a dihydroxy monocarboxylic acid that is nonadecanoic acid in which the pro-R hydrogens at positions 3 and 18 are replaced by hydroxy groups. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a nonadecanoic acid.	N/A
25246222	The molecule is zwitterionic form of S-adenosyl-L-homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a S-adenosyl-L-homocysteine.	N/A
53262379	The molecule is an amino tetrasaccharide in which an alpha-D-galactosyl-(1->3)-beta-D-galactosyl unit is linked (1->6) to an N-acetyl-alpha-D-glucosaminyl-(1->3)-beta-D-glucosyl unit. It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.	N/A
90657728	The molecule is an acyl-CoA(4-) that is the tetraanion of phenylpropanoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a phenylpropanoyl-CoA.	N/A
91855269	The molecule is an alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-D-Galp in which the stereocentre at position 2 of the galactose residue at the reducing end has alpha- configuration.	N/A
441921	The molecule is a triterpenoid saponin isolated from Myrsine australis and Panax japonicus var. major that exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a trisaccharide derivative, a beta-D-glucoside, a hexacyclic triterpenoid, a triterpenoid saponin and a tertiary alcohol.	N/A
24779048	The molecule is a phosphatidylcholine 40:4 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It derives from an arachidonic acid and an icosanoic acid.	N/A
10569	The molecule is an abietane diterpenoid having the skeleton of abietane with double bonds at C-7 and C-13 and a carboxy group at C-18. It derives from a hydride of an abieta-7,13-diene.	N/A
5281034	The molecule is an oxaspiro compound and diterpenoid that is spirostan which is substituted by an oxo group at position 3, a hydroxy group at position 17, and contains a double bond between positions 5 and 6 with S configuration. It has a role as an antineoplastic agent, an antiviral agent, an immunosuppressive agent and a metabolite. It is an oxaspiro compound, a secondary alcohol, an enol, a diterpenoid, an oxo monocarboxylic acid, an organic heterotetracyclic compound and a 3-oxo-Delta(5)-steroid. It derives from a hydride of a spirostan.	N/A
122198284	The molecule is zwitterionic form of 4-demethylanhydrotetracycline arising from transfer of a proton from the 2-hydroxy to the secondary amino group; major species at pH 7.3. It is a zwitterion and a tertiary alpha-hydroxy ketone. It is a tautomer of a 4-demethylanhydrotetracycline.	N/A
15606394	The molecule is a maleate salt that is the dimaleate salt of 8-{[(3-chloro-4-fluorophenyl)amino]methyl}-3-methyl-2-(pyrrolin-1-yl)quinolin-6-ol. Used for treatment of chronic hepatitis C virus genotype 1 infection. It has a role as an antiviral drug, a hepatitis C protease inhibitor and a drug allergen. It contains an entecavir(1+).	N/A
94388	The molecule is a member of the class of benzimidazoles carrying methyl, bromo and nitro substituents at positions 1, 2 and 5 respectively. A fungicide used mainly to control seed-borne pathogens in cereals. It has a role as an antifungal agrochemical. It is a member of benzimidazoles, a C-nitro compound, an organobromine compound, a methylbenzimidazole and an imidazole fungicide.	N/A
70698249	The molecule is a glucosylceramide isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite and an antimicrobial agent.	N/A
126843450	The molecule is a beta-D-galactoside that is the 5-aminopentyl glycoside of a tetrasaccharide consisting of beta-D-glucuronosyl, beta-D-glucosyl, beta-D-galactosyl and beta-D-glucosyl residues linked sequentially (1->4). It is a beta-D-galactoside and a tetrasaccharide derivative.	N/A
568	The molecule is the parent compound of the xanthene class consisting of a benzene ring ortho fused to a dihydrofuran. It is a mancude organic heterotricyclic parent, a cyclic ketone, a member of xanthenes and an organic heterotricyclic compound.	N/A
104972	The molecule is a nitrile that is pentanenitrile substituted by a 3,4-dimethoxyphenyl group at position 2, a methylamino group at position 4, a methyl group at position 5 and a 3,4-dimethoxyphenyl group at position 5. It is a nitrile and a dimethoxybenzene.	N/A
213039	The molecule is an organosulfonate salt obtained by combining equimolar amounts of saxagliptin and (2S,3S)-3-{[(4-aminophenyl)sulfonyl]methyl}-2-hydroxy-1,3-dioxolan-4-ylmethylamine with methanol. Used for the treatment of type II diabetes. It has a role as a hypoglycemic agent and an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor. It contains a saxagliptin(1+).	N/A
86289599	The molecule is a bile acid anion that is the conjugate base of 7-oxolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7-oxolithocholic acid.	N/A
91666328	The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has a role as a vasodilator agent. It is a benzoate ester, a lathyrane diterpenoid and an acetate ester.	N/A
91826550	The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of TDP-beta-L-rhamnose; major species at pH 7.3. It is a conjugate base of a TDP-beta-L-rhamnose.	N/A
20984	The molecule is an alpha,omega-dicarboxylic acid that is pentanedioic acid with two methyl groups substituted at position C-2. It has a role as a metabolite.	N/A
12309449	The molecule is a sesquiterpene that is 1,2,3,3a,4,5,6,8a-octahydroazulene carrying two methyl substituents at positions 3 and 8 and a propan-2-en-1-ylidene substituent at position 5 (the 3S,3aS,8aR-diastereomer). It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a sesquiterpene, a polycyclic olefin and a carbobicyclic compound.	N/A
184900	The molecule is an oxo monocarboxylic acid that is 3,5,7-trioxo-3,7-dihydrohexanoic acid substituted by a propanoyl group at position 4. It is an oxo monocarboxylic acid and a ketoaldehyde. It derives from a hexanoic acid.	N/A
86289655	The molecule is an (omega-1)-hydroxy fatty acid that is trans-dec-2-enoic acid in which the 9-pro-R hydrogen is replaced by a hydroxy group. It is a medium-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from a trans-dec-2-enoic acid.	N/A
5372065	The molecule is an alkaloid enamide that is N-isopropyl-2-nonenamide substituted at position 5 by a 1,3-benzodioxol-5-yl group. Isolated from Piper sarmentosum, it has been found to induce apoptosis in HT-29 cells. It has a role as a metabolite, an apoptosis inducer and a plant metabolite. It is an alkaloid, an enamide, a member of benzodioxoles and a secondary carboxamide.	N/A
25244523	The molecule is a dihydroxybenzoic acid that is 3,4-dihydroxybenzoic acid in which the hydrogen at position 5 is substituted by a nonaprenyl group. It is a dihydroxybenzoic acid and a member of catechols. It is a conjugate acid of a 3-nonaprenyl-4,5-dihydroxybenzoate.	N/A
52924172	The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as pentadecanoyl and docosanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a phosphatidylethanolamine 37:0. It derives from a pentadecanoic acid and a docosanoic acid.	N/A
23844017	The molecule is a dicarboxylic acid that is benzoic acid substituted by a 1-carboxyvinyl group at position 3. It is a dicarboxylic acid, an aromatic ether and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 3-[(1-carboxylatovinyl)oxy]benzoate.	N/A
5288725	The molecule is an N-methyl-L-alpha-amino acid that is L-alanine in which one of the hydrogens attached to the nitrogen is replaced by a methyl group. It is a N-methyl-L-alpha-amino acid and a N-methylalanine.	N/A
9548906	The molecule is a lignan that consists of tetrahydrofuran-2-ol substituted by 3,4-dimethoxyphenyl and a 1,3-benzodioxol-5-ylmethyl groups at positions 3 and 4 respectively (the 2S,3R,4R stereoisomer). Isolated from Sinocalamus affinis, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a lignan, a member of benzodioxoles, a dimethoxybenzene, a secondary alcohol, a cyclic acetal and a lactol.	N/A
53359574	The molecule is a member of the class of dihydroisocoumarins that is dihydroisocoumarin substituted by a hydroxy group at position 4, a methoxy group at position 7 and a methyl group at position 5 respectively. It has a role as a plant metabolite. It derives from a dihydroisocoumarin.	N/A
70678771	The molecule is a benzoate ester obtained by the formal condensation of the hydroxy group of 5-(8-hydroxyundecyl)benzene-1,3-diol with acetic acid which is also substituted by a 8-hydroxyundecyl group at position 2 and a 4,6-dihydroxy benzoic acid group at position 2. It is isolated from Cytonaema sp. and has anti-HIV-1 activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a member of resorcinols, an acetate ester, a benzoate ester and a secondary alcohol.	N/A
442615	The molecule is a C-glycosyl compound that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by a beta-D-glucosyl residue. It has a role as a metabolite. It is a trihydroxyflavone and a C-glycosyl compound. It derives from an isovitexin.	N/A
54584203	The molecule is 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. It has a role as a plant metabolite and an anti-inflammatory agent. It is a beta-D-glucosiduronic acid, a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.	N/A
12398	The molecule is a straight-chain alkane with 17 carbon atoms. It has been found as a component of essential oils isolated from Artemisia armeniaca. It has a role as a plant metabolite and a volatile oil component.	N/A
5281605	The molecule is flavone substituted with hydroxy groups at C-4', -5 and -7. It has a role as a metabolite. It derives from an apigenin. It is a conjugate acid of a baicalein(1-).	N/A
45266637	The molecule is an amino acid zwitterion obtained from 4-hydroxy-L-proline by transfer of a proton from the carboxylic acid group to the amino group. It is the major species at pH 7.3. It is a tautomer of a 4-hydroxy-L-proline.	N/A
56649424	The molecule is a diterpenoid with a daphnane-type skeleton isolated from Trigonostemon reidioides and has been shown to exhibit insecticidal activity. It has a role as a metabolite and an insecticide. It is a cyclic terpene ketone, a benzoate ester, an epoxide, a tertiary alcohol, a secondary alcohol, a diterpenoid and a tertiary alpha-hydroxy ketone.	N/A
90659091	The molecule is a nucleotide-alditol having cytosine as the nucleobase and glycerol as the alditol portion. It is a conjugate acid of a (2R)-CDP-glycerol(2-).	N/A
10288191	The molecule is a pyrimidinecarboxamide that is N-methylpyrimidine-2-carboxamide which is substituted at positions 4, 5, and 6 by fluorine, (4-bromo-2-fluorophenyl)amino, and N-(2-hydroxyethoxy)aminocarbonyl groups, respectively. An inhibitor of mitogen-activated protein kinase that also exhibits anti-cancer properties. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an apoptosis inducer, an antineoplastic agent, an antioxidant, an osteogenesis regulator and a vasoconstrictor agent. It is a pyrimidinecarboxamide, a member of monofluorobenzenes, a member of bromobenzenes, a secondary amino compound, a hydroxamic acid ester, an aromatic amine and an aromatic amide.	N/A
72193701	The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl derivative. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA.	N/A
132274112	The molecule is a phytocassane that is ent-podocarp-12-ene-3,11-dione carrying additional hydroxy, vinyl and methyl substituents at the 2beta, 13 and 14 positions, respectively. It is a phytocassane, a diketone and a secondary alpha-hydroxy ketone.	N/A
91810392	The molecule is a member of the class of 1,3,5-triazoles that is 1-methyl-1H-1,3,5-triazol-4-one in which the hydrogen attached to the nitrogen is replaced by a 2-{5-[6-(pyridin-2-yl)-1,3,5-triazol-4-yl]-2-fluorophenyl}amino group. It is an active metabolite of flunixaprofen and a cyclooxygenase 2 (COX2) inhibitor. It has a role as a cyclooxygenase 2 inhibitor, an antipyretic, a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a drug metabolite. It is a member of 1,3,5-triazoles, a member of pyridines, a member of monofluorobenzenes, a biaryl and an aromatic am	N/A
70680290	The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxoisooctadecanoyl-CoA. It is an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxoisooctadecanoyl-CoA.	N/A
369401	The molecule is an organic heterotetracyclic compound that is 5H-benzo[a]indolo[3,2,1-de][1,5]naphthyridine substituted at position 5 by an oxo group. It has a role as an antimicrobial agent, an antineoplastic agent, a bacterial metabolite and a metabolite. It is an organic heterotetracyclic compound, an indole alkaloid and a cyclic ketone.	N/A
11450633	The molecule is a pyrazolone that is 5,6-dihydro-4H-pyrazol-4-one which is substituted at positions 2, 3, and 6 by (1R)-1-(2-cyanophenyl)-3-aminopyrrolidin-3-yl, methyl, and carboxymethyl groups, respectively. Used (as its benzoate salt) for treatment of type 2 diabetes. It has a role as a hypoglycemic agent and an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor. It is a pyrazolone, a member of pyrrolidines, a nitrile and a primary amino compound. It is a conjugate base of an alogliptin(1+).	N/A
15233562	The molecule is a member of the class of benzofurans that is 1-benzofuran substituted by a 2-hydroxy-4-(2,2-dimethylpyran-3-yl)phenyl group at position 2 and a methyl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a plant metabolite and a NF-kappaB inhibitor. It is a member of benzofurans and a member of resorcinols.	N/A
126456461	The molecule is an organic anion that is the conjugate base of 8-demethyl-8-(methylamino)riboflavin, obtained by removal of the imide proton at position 3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an 8-demethyl-8-(methylamino)riboflavin.	N/A
86289206	The molecule is a multi-methyl-branched fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of (E)-2,3-didehydropristanoyl-CoA; major species at pH 7.3 It is a conjugate base of an (E)-2,3-didehydropristanoyl-CoA.	N/A
135563682	The molecule is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of hexadecanoic acid (palmitic acid) with the amino group of (2S)-hydroxyglycine. It derives from a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoyl-(2S)-hydroxyglycinate.	N/A
135476775	The molecule is an L-histidine derivative that is L-histidine substituted at positions N3 and N5 by (2-methylbut-3-en-2-yl)imino and (2-amino-4-methylquinazolin-1-yl)methyl groups respectively. It has a role as an antineoplastic agent and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of quinazolines, a L-histidine derivative, a non-proteinogenic L-alpha-amino acid and a secondary carboxamide.	N/A
5461090	The molecule is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of trans-methylfumaric acid. It has a role as a human metabolite and a plant metabolite. It is a conjugate base of a trans-methylfumaric acid.	N/A
124202054	The molecule is a polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by a stearoyl group. It has a role as a nonionic surfactant.	N/A
25229565	The molecule is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a QSY9 succinimidyl ester(1+).	N/A
5460337	The molecule is a 2-oxo monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 3-(indol-3-yl)pyruvic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a pyruvate. It is a conjugate base of a 3-(indol-3-yl)pyruvic acid.	N/A
129320485	The molecule is a member of the cadinene family of sesquiterpenes in which the isopropyl group is cis to the hydrogen at the adjacent bridgehead carbon (the 1R,4aR,8aS enantiomer). It has a role as a metabolite. It is a cadinene and a member of octahydronaphthalenes. It is an enantiomer of a (-)-gamma-cadinene.	N/A
11652906	The molecule is a lactol that is (+)-iridodial lactol in which the configuration of the carbon at position 7 is inverted from S to R. It is a lactol and a monoterpenoid.	N/A
86289557	The molecule is an anionic phospholipid obtained by deprotonation of the free carboxy group of 1-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine; major species at pH 7.3. It is an anionic phospholipid and a monocarboxylic acid anion. It is a conjugate base of a 1-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine.	N/A
135533054	The molecule is a carbohydrazide that results from the formal condensation of the carboxy group of 2,6-dihydroxybenzoic acid with the hydrazino group of 3-[(2-dihydroxybenzoyl)amino]benzene-1,3-diamine. It is a potent, cell-permeable, metabolically stable and selective inhibitor of the deacetylase SIRT1. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a carbohydrazide, a member of resorcinols, a member of benzamides and a secondary carboxamide.	N/A
90546	The molecule is an N-carbamoyl-L-amino acid that is L-cysteine in which one of the hydrogens attached to the nitrogen is replaced by a carbamoyl group. It has a role as a metabolite. It is a L-cysteine derivative, a N-carbamoyl-L-amino acid and a sulfur-containing amino acid. It is a conjugate acid of a N-carbamoyl-L-cysteinate.	N/A
9543223	The molecule is dicarboxylate anion of 3-amino-cis,cis-muconic acid; major species at pH 7.3. It is a conjugate base of a 3-amino-cis,cis-muconic acid.	N/A
9548603	The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-(indol-3-yl)lactic acid. It derives from a lactate. It is a conjugate base of a 3-(indol-3-yl)lactic acid.	N/A
56927752	The molecule is a dipeptide consisting of N-butyl-L-serinamide having an (2-thienyl)acetyl residue attached to its alpha-amino nitrogen. It is a dipeptide and a member of thiophenes.	N/A
136666738	The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid. It is a conjugate base of a 7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid.	N/A
73674	The molecule is an N-sulfonylurea in which the sulfonyl group is attached to a 2-(methoxycarbonyl)-4-thienyl group while a (4-methoxy-6-methyl-1,3,5-triazin-2-yl group replaces one of the amino hydrogens of the remaining urea group. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a member of 1,3,5-triazines, a benzoate ester, an aromatic ether and a N-sulfonylurea.	N/A
135498233	The molecule is a dihydroxy-1,3,5-triazine consisting of 1,3,5-triazine-2,4-dione having the two hydroxy groups located at the 6- and 8-positions. It is a dihydroxy-1,3,5-triazine and a member of 2-aminotriazines.	N/A
10857031	The molecule is a sesquiterpenoid aldehyde, an intermedediate in the biosynthesis of artemisinin from artemisinic alcohol in Artemisia annua. It is a carbobicyclic compound, a sesquiterpenoid and an aldehyde.	N/A
446987	The molecule is a 2-hydroxypropan-1-ylphosphonic acid in which the stereocentres at positions 2 and 3 both have R-configuration. It is an enantiomer of a (2S,3S)-2-hydroxypropan-1-ylphosphonic acid.	N/A
2735122	The molecule is a potassium salt comprising equal numbers of potassium and carbonate ions It has a role as a food acidity regulator. It contains a carbonate.	N/A
49800068	The molecule is a hydrate that is the monohydrate form of calcitriol. It has a role as a bone density conservation agent and a vitamin. It contains a calcitriol.	N/A
5459988	The molecule is a galactonate compound having D-configuration. It has a role as a human metabolite. It is a conjugate base of a D-galactonic acid. It is an enantiomer of a L-galactonate.	N/A
46843906	The molecule is a pyrazolopyrimidine that is 1H-pyrazolo[3,4-c]pyrimidine which is substituted at positions 1, 3, 5, and 7 by 2-(piperidin-1-yl)-2-oxoethyl, methyl, methoxy, and 4-methylpiperazin-1-yl groups, respectively. It is a potent inhibitor of FLT3 and AXL tyrosine kinase receptors (IC50 = 0.39 nM and 0.73 nM, respectively). Approved by the FDA for the treatment of acute myeloid leukemia in patients who have a FLT3 gene mutation. It has a role as an apoptosis inducer, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a N-methylpiperazine, a N-arylpiperazine, a pyrazolopyrimidine, a secondary carboxam	N/A
129626824	The molecule is a cholanic acid anion that is the conjugate base of 3alpha,7beta-dihydroxy-12-oxo-5beta-cholanic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3alpha,7beta-dihydroxy-12-oxo-5beta-cholanic acid.	N/A
5276374	The molecule is a hydroxy monocarboxylic acid that is 3,11,12-trihydroxy-12-methyl-2,6,10-trimethylundecanoic acid in which the 2-pro-R hydrogen has been replaced by an acetyl group. It is a 6-oxo monocarboxylic acid, a 10-hydroxy monocarboxylic acid, a 2-hydroxy monocarboxylic acid, a 4-hydroxy monocarboxylic acid, a hydroxy fatty acid, a methyl ketone and an olefinic compound. It is a conjugate acid of a 3,11,12-trihydroxy-12-methyl-2,6,10-trimethylundecanoate.	N/A
26133	The molecule is a steroid ester that is betamethasone in which the hydroxy group at the 17alpha position has been converted to the corresponding pentanoate ester. It has a role as an anti-inflammatory drug. It is a steroid ester, a 20-oxo steroid, a 21-hydroxy steroid, an 11beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a betamethasone.	N/A
644077	The molecule is a synthetic analogue of vasopressin in which D-arginine replaces the cysteine residue at position 1 and D-tyrosine replaces the residue at position 8. An antidiuretic, it increases urine concentration and decreases urine production, and is used to prevent and control excessive thirst, urination, and dehydration caused by injury, surgery, and certain medical conditions. It is also used in tests of renal function and in the diagnosis of nephrophorealitis. It has a role as a vasopressin receptor agonist, a renal agent and a diagnostic agent.	N/A
5311181	The molecule is a prostaglandins E. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin E2(1-).	N/A
85570	The molecule is an arenesulfonate that is the conjugate base of toluene-4-sulfonic acid. It has a role as a xenobiotic metabolite. It is a conjugate base of a toluene-4-sulfonic acid.	N/A
439772	The molecule is a non-proteinogenic L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is replaced by a chloro group. It is an organochlorine compound and a non-proteinogenic L-alpha-amino acid. It derives from a L-alanine. It is a conjugate acid of a 3-chloro-L-alaninate. It is a tautomer of a 3-chloro-L-alanine zwitterion.	N/A
49852288	The molecule is the hydrochloride salt of carteolol. It is a beta-adrenergic antagonist used for the treatment of glaucoma, hypertension, angina pectoris and myocardial infarction, and for the prevention of migraine. It has a role as an antiglaucoma drug, an antihypertensive agent, a beta-adrenergic antagonist, an anti-arrhythmia drug and a sympatholytic agent. It is a hydrochloride and an organoammonium salt. It contains a carteolol(1+).	N/A
10357552	The molecule is a polyprenol phosphate that is farnesol in which the hydroxyl hydrogen is replaced by a phospho group. It has a role as a human metabolite. It derives from a (2E,6E)-farnesol. It is a conjugate acid of a (2E,6E)-farnesyl phosphate(2-).	N/A
8093	The molecule is a methyl ketone that is heptane in which the methylene hydrogens at position 2 are replaced by an oxo group. It has a role as a food additive and a plant metabolite. It derives from a hydride of a heptane.	N/A
78145917	The molecule is an organosulfate oxoanion that is the conjugate base of thymol hydrogen sulfate. It has a role as a human xenobiotic metabolite. It is a conjugate base of a thymol hydrogen sulfate.	N/A
5459949	The molecule is a ketoaldonic acid phosphate consisting of 2-dehydro-3-deoxy-D-galactonic acid having a phospho group at the 6-position. It derives from a galactonic acid. It is a conjugate acid of a 6-phosphonato-2-dehydro-3-deoxy-D-galactonate(3-).	N/A
2302673	The molecule is an N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide that is the amide obtained by formal condensation of the carboxy group of N-benzoyl-D-phenylalanine with the amino group of 2-aminonaphthalene. It has a role as a chromogenic compound. It is a N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide and a D-phenylalanine derivative. It is an enantiomer of a N-benzoyl-L-phenylalanine 2-naphthylamide.	N/A
46742353	The molecule is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at position 4 by a (2-pyridyl)amino group, while the other is substituted at position 4 by a (5-phenylpyrimidin-2-yl)amino group. It is an inhibitor of protein tyrosine phosphatase. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a member of azobenzenes, an aminopyridine, an aminopyrimidine and a secondary amino compound.	N/A
849	The molecule is an epsilon-amino acid that is hexanoic acid substituted by an amino group at position 6. It has a role as a human metabolite and an Escherichia coli metabolite. It is an epsilon-amino acid and an alpha-amino acid. It derives from a hexanoic acid. It is a conjugate acid of a prolinate.	N/A
56669874	The molecule is a methoxyaurone that is aureusidin in which the hydroxy groups at positions 4, 6 and 3' have been replaced by methoxy groups respectively. It has been isolated from the roots of Cyperus teneriffae. It has a role as a plant metabolite. It derives from an aureusidin.	N/A
10481513	The molecule is a polyene antibiotic that is TMC-1A in which the 2,4-dimethyloct-2-enoyl group has been replaced by an (E)-4-methylhept-2-enoyl group. TMC-1B is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has a role as an antineoplastic agent and a bacterial metabolite. It is an enol, a cyclic ketone, a polyene antibiotic, an enone, an enamide, a secondary alcohol, a tertiary alcohol, an aromatic ketone and a secondary carboxamide.	N/A
129626633	The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups as well as deprotonation of the thiocarboxylate groups of pyridinium-3,5-bisthiocarboxylic acid mononucleotide; major species at pH 7.3. It is an organophosphate oxoanion and an organosulfur oxoanion. It is a conjugate base of a pyridinium-3,5-bisthiocarboxylic acid mononucleotide.	N/A
15983958	The molecule is an organophosphate oxoanion that is the trianion of prenyl diphosphate arising from deprotonation of all three OH groups of the diphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a prenyl diphosphate.	N/A
11723631	The molecule is a member of the class of xanthones that is 9H-xanthen-9-ol which is substituted at positions 1, 2, and 8 by methyl groups and at positions 3 and 6 by hydroxy groups. A secondary metabolite produced by Aspergillus nidulans. It has a role as a metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.	N/A
5282708	The molecule is a pentenoic acid having the double bond at position 3. It is a pentenoic acid and an alpha,beta-unsaturated monocarboxylic acid.	N/A
132282489	The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#34-CoA; major species at pH 7.3. It is a conjugate base of an oscr#34-CoA.	N/A
86289252	The molecule is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-octadecylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-octadecylglycerone 3-phosphate.	N/A
131708350	The molecule is a medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-methylnonanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-methylnonanoyl-CoA.	N/A
124202052	The molecule is a nucleotide-sugar oxoanion that is the conjugate base of N(omega)-(ADP-D-ribosyl)-L-arginine, arising from deprotonation of the carboxy and phosphate groups and protonation of the amino and guanidino groups; major species at pH 7.3. It is a conjugate base of a N(omega)-(ADP-D-ribosyl)-L-arginine.	N/A
74982266	The molecule is a 2-carboxyalkanesulfonate resulting from the removal of both protons from the carboxy group of 3-sulfolactic acid. It is a 2-carboxyalkanesulfonate and a C4-dicarboxylate. It derives from a butanedioate. It is a conjugate base of a 3-sulfolactic acid.	N/A
262800	The molecule is a p-menthane monoterpenoid that is p-menthane substituted by a hydroxy group at position 3 and an oxo group at position 2. It has a role as a plant metabolite and a volatile oil component.	N/A
5702161	The molecule is a hydrobromide that is obtained by reaction of (2S)-diphenylethane-1,2-diol with one equivalent of hydrogen bromide. Selective inhibitor of beta1-adrenergic receptor activation. It has a role as a beta-adrenergic antagonist and an antihypertensive agent. It contains a (2S)-diphenylethane-1,2-diol(1+).	N/A
12304196	The molecule is 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. It has a role as a volatile oil component. It is a eudesmane sesquiterpenoid, a member of octahydronaphthalenes and a tertiary alcohol.	N/A
3478	The molecule is a N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens is replaced by a p-[(2-acetylpyrazin-4-yl)carbonyl]phenylsulfonyl group, and a hydrogen attached to the other nitrogen is replaced by a cyclohexyl group. It has a role as a hypoglycemic agent and an insulin secretagogue. It is a N-sulfonylurea, a member of pyrazines and a monocarboxylic acid amide.	N/A
134692103	The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-23-ene substituted by a beta-hydroxy group at position 3 and a methoxy group at position 25. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is an ether, a tirucallane triterpenoid and a secondary alcohol.	N/A
132282052	The molecule is a pyrrolizine alkaloid that is seneciphylline in which the hydrogen at position 16 has been replaced by a chlorine. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a tertiary alcohol, a tertiary alpha-hydroxy ketone, an enol, a tertiary amino compound and a chlorine molecular entity. It derives from a seneciphylline.	N/A
31703	The molecule is an anthracycline that is the 14-N-deoxy derivative of doxorubicin. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor and an antineoplastic agent. It is an anthracycline, an aminoglycoside, a deoxy hexoside, a monosaccharide derivative, a member of p-quinones, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a doxorubicin. It is a conjugate base of a 14-N-deoxy-doxorubicinium.	N/A
57485956	The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of sucrose 6(G)-phosphate. It is a conjugate base of a sucrose 6(G)-phosphate.	N/A
9832481	The molecule is a xanthene dye having an imino group at the 9-position and sulfo substituents at the 4- and 5-positions. It has a role as a fluorochrome. It is a xanthene dye, an arenesulfonic acid and an imine. It is a conjugate acid of an Alexa Fluor 488 meta-isomer(3-).	N/A
9543038	The molecule is a 4-hydroxy-2-oxo monocarboxylic acid anion that is the conjugate base of 4-hydroxy-2-oxopentanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a valerate. It is a conjugate base of a 4-hydroxy-2-oxopentanoic acid.	N/A
24856363	The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy groups of 2'-methyl-5'-(cyclopropylmethyl)[1,1'-biphenyl]-4-carboxylic acid and 1-[(cyclopropylmethyl)amino]acetaldehyde. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzamides, a member of biphenyls, a member of cyclopropanes, a monocarboxylic acid amide and an aldehyde.	N/A
31264	The molecule is a dioxolane that is 1,3-dioxolane substituted by methyl groups at positions 2, 4 and 5 respectively. It has a role as a metabolite.	N/A
90657215	The molecule is an S-conjugate in which the mercapto hydrogen of L-cysteinylglycine has been replaced by an N-hydroxy-2-(indol-3-yl)ethanimidoyl group. It is a N-hydroxyimidothioate, a S-conjugate and a dipeptide. It derives from a L-cysteinylglycine. It is a tautomer of a S-[(E)-N-hydroxy-2-(indol-3-yl)ethanimidoyl]-L-cysteinylglycine zwitterion.	N/A
3081055	The molecule is a myo-inositol trisphosphate. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,3,4-trisphosphate(6-).	N/A
121596218	The molecule is a peptide cation obtained by deprotonation of the carboxy group and protonation of the primary amino and guanidino groups of [des-Phe(8), des-Arg(9)]-bradykinin. It is the major species at pH 7.3. It is a conjugate acid of a [des-Phe(8), des-Arg(9)]-bradykinin.	N/A
86583435	The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxytetradecanoic acid. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 3-hydroxytetradecanoic acid. It is a conjugate acid of a 3-hydroxytetradecanoyl-CoA(4-).	N/A
122196	The molecule is an iodothyronine having iodo substituents at the 3-, 3'- and 5-positions and a sulfate group attached to the phenol function. It derives from a 3,3',5-triiodo-L-thyronine. It is a conjugate acid of a 3,3',5-triiodo-L-thyronine sulfate(2-).	N/A
70680354	The molecule is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-isoheptadec-2-enoic acid. It is a trans-2-enoyl-CoA, a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of an (E)-isoheptadec-2-enoyl-CoA(4-).	N/A
2088	The molecule is a 1,4-diphosphonic acid having a 3-aminopentyl substituent at the 2-position. It is a 1,4-diphosphonic acid and a member of ethanolamines. It derives from a phosphonic acid. It is a conjugate acid of an alendronate(1-).	N/A
70678828	The molecule is a hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of Delta(9)-tetrahydrocannabinolic acid. The major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a Delta(9)-tetrahydrocannabinolic acid.	N/A
16058032	The molecule is an organic magnesium salt that is the monomagnesium salt of ethylenediaminetetraacetic acid (EDTA). It has a role as a chelator. It contains an EDTA(2-).	N/A
16083180	The molecule is a flavonoid that is flavone substituted by hydroxy groups at positions 5, 7, 2' and 4', a prenyloxy group at position 3 and a prenylidene group at position 5'. Isolated from the roots of Fumaria vaillantii, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor. It is a member of flavonols, a tetrahydroxyflavone and a member of phenols.	N/A
36400	The molecule is a tetrachlorobiphenyl that is biphenyl in which the hydrogens at position 2 and 5 of each benzene ring are replaced by chlorines. It is a tetrachlorobiphenyl and a dichlorobenzene.	N/A
54694262	The molecule is a member of the class of benzoates that results from the removal of a proton from the carboxylic acid group of syringic acid. It derives from a benzoate. It is a conjugate base of a syringic acid.	N/A
71581123	The molecule is a C28:1-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (17Z)-hexacosenoyl-CoA. It is a C28:1-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (17Z)-hexacosenoyl-CoA.	N/A
129626615	The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as hexadecanoyl and 6-oxoheptanoyl respectively. It has a role as a Papio hamadryas metabolite and a human metabolite. It is an aldehyde and a 1,2-diacyl-sn-glycero-3-phosphocholine. It derives from a hexadecanoic acid and a 6-oxoheptanoic acid.	N/A
118770	The molecule is a phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with isobutanol. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It derives from an isobutanol.	N/A
12315492	The molecule is a sesquiterpene that is 2-methylcyclohexa-1,3-diene in which a hydrogen at the 5 position is substituted (R configuration) by a 6-methyl-hept-5-en-2-yl group (S configuration). It is a sesquiterpene and a cyclohexadiene.	N/A
6971305	The molecule is an amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of (2R)-glufosinate. It is a conjugate acid of a (2R)-glufosinate zwitterion(1-). It is an enantiomer of a glufosinate-P zwitterion. It is a tautomer of a (2R)-glufosinate.	N/A
45266519	The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-(5-benzyloxyindol-3-yl)pyruvic acid. It derives from a pyruvate. It is a conjugate base of a 3-(5-benzyloxyindol-3-yl)pyruvic acid.	N/A
11637	The molecule is a hydrochloride obtained by combining methylamine with one molar equivalent of hydrogen chloride. It has a role as a human metabolite. It contains a methylaminium.	N/A
73562	The molecule is an L-alpha-amino acid that is L-serine substituted at position 3 by a phenyl group (the 3S-erythro-stereoisomer). It is an L-alpha-amino acid, a serine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a L-threo-3-phenylserine zwitterion.	N/A
16019969	The molecule is a pseudohalide anion. It has a role as a mitochondrial respiratory-chain inhibitor. It is a conjugate base of a thiocyanic acid.	N/A
70678558	The molecule is a tricyclic sesquiterpene, a constituent of the leaf oil cubebene obtained from a variety of species of flowering plant. It has a role as a plant metabolite. It is a sesquiterpene and a carbotricyclic compound.	N/A
91861779	The molecule is a branched amino tetrasaccharide comprising N-acetyl-alpha-D-galactosamine at the reducing end with a N-acetyl-beta-D-glucosaminyl-(1->3)-[beta-D-galactosyl-(1->4)]-alpha-D-galactosyl moiety at the 3-position. It is an amino tetrasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.	N/A
7657	The molecule is an aromatic ether that is benzyl ether substituted by a phenyl group at position 1. It is an aromatic ether and a member of benzenes.	N/A
49832001	The molecule is a diarylheptanoid that is heptan-3-one 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. It has a role as a plant metabolite. It is a diarylheptanoid, a ketone and a member of catechols.	N/A
439934	The molecule is a scyllo-inositol phosphate having the phosphate at the 4-position and amino groups replacing the hydroxy groups at the 1- and 5-positions. It is a conjugate acid of a 1D-myo-inositol 4-phosphonate(2-).	N/A
71581040	The molecule is a ribonucleotide that is the 5'-monophosphate derivative of 7-(3-amino-3-carboxy-3-hydroxypropyl)wyosine. It is a ribonucleotide, an amino dicarboxylic acid and a hydroxy monocarboxylic acid. It derives from a wyosine 5'-monophosphate. It is a tautomer of a 7-(2-hydroxy-3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion.	N/A
452967	The molecule is a tetracyclic diterpenoid with formula C20H28O2 which exhibits anti-inflammatory, antibacterial, antileishmanial and wound-healing properties. It has a role as an anti-inflammatory agent, an antibacterial agent, an antileishmanial agent, a plant metabolite and a vulnerary. It is a tetracyclic diterpenoid, a hydroxy monocarboxylic acid and a tertiary alcohol.	N/A
90657747	The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxochol-4-en-24-oic acid. It is a conjugate acid of a 3-oxochol-4-en-24-oyl-CoA(4-).	N/A
49859721	The molecule is a member of the class of benzoic acids that is salicylic acid in which the phenolic hydrogen is replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite. It is a beta-D-glucoside, a member of benzoic acids and a member of phenols. It derives from a salicylic acid.	N/A
5289353	The molecule is an amino trisaccharide that consists of N-acetyl-beta-D-glucosamine having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino trisaccharide and an oligosaccharide sulfate.	N/A
25111664	The molecule is a polycyclic cage that is the 5-hydroxy derivative of platensimycin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a member of resorcinols, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin.	N/A
6918248	The molecule is an N-arylpiperazine that is N-phenylpiperazine in which the amino hydrogen is replaced by a 3-(trifluoromethyl)phenyl group and one of the hydrogens attached to the nitrogen is replaced by a 1,2,3-trioxoindol-5-yl group. It is an inhibitor of platelet-activating factor (PAF)-induced hypertension. It has a role as an anti-inflammatory agent and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is a N-arylpiperazine, a N-alkylpiperazine, a member of oxindoles and an organofluorine compound.	N/A
86369	The molecule is a member of the class of triazoles that is 2,4-dihydro-3H-1,2,4-triazol-3-one which is substituted at positions 2, 4, and 5 by 2,4-dichloro-5-[(methylsulfonyl)amino]phenyl, difluoromethyl, and methyl groups, respectively. It is a member of triazoles, a sulfonamide, a dichlorobenzene, an organofluorine compound and an aromatic amide.	N/A
2083	The molecule is a member of the class of benzyl alcohols that is benzyl alcohol substituted by a hydroxymethyl group at position 2 and a (2-tert-butyl-1-hydroxyethyl)hydroxymethyl group at position 5. Isolated from the marine sponge Mycale hentscheli, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a member of benzyl alcohols, a secondary alcohol, a primary alcohol and a secondary amino compound.	N/A
62921	The molecule is the monohydrate form of cephalexin. A first-generation cephalosporin antibiotic, it is effective against both Gram-negative and Gram-positive organisms. Being more resistant to beta-lactamases than penicillins, it is effective agains most staphylococci, though not methicillin-resistant staphylococci. It has a role as an antibacterial drug. It contains a cephalexin.	N/A
80307	The molecule is a spirolactam obtained by formal cyclocondensation of the carboxy group and the 3-hydroxy group of L-propane-1,2-diamine. It has a role as an Escherichia coli metabolite. It is a spirolactam and a primary amino compound. It is a conjugate base of a (S)-2-ammoniopropan-1-ol.	N/A
10530497	The molecule is a tricyclic triterpenoid of the isomalabaricane group. It has a role as an antineoplastic agent and a metabolite. It is a tricyclic triterpenoid, an acetate ester, an enone, an ether and an oxo monocarboxylic acid. It is a conjugate acid of a globostellatate A(1-).	N/A
54730539	The molecule is conjugate base of dehydro-D-arabinono-1,4-lactone arising from deprotonation of the 4-hydroxy group; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dehydro-D-arabinono-1,4-lactone.	N/A
86289284	The molecule is a racemate comprising equimolar amounts of (R)- and (S)-tosufloxacin tosylate hydrate. It has a role as an antimicrobial agent, an antiinfective agent, a DNA synthesis inhibitor, a hepatotoxic agent and a topoisomerase IV inhibitor. It contains a (S)-tosufloxacin tosylate hydrate, a (R)-tosufloxacin tosylate hydrate and a tosufloxacin tosylate.	N/A
25201556	The molecule is the zwitterion resulting from the transfer of a proton from the carboxy group to the beta-amino group of 3-aminoalanine; major species at pH 7.3. It is a tautomer of a 3-aminoalanine.	N/A
121225507	The molecule is a trehalose sulfate that is alpha,alpha-trehalose 2-sulfate carrying an additional hexacosanoyl group at position 6. It has a role as a bacterial metabolite. It is a trehalose sulfate and a polyacyl alpha,alpha-trehalose derivative.	N/A
439741	The molecule is a 3-ADP-glyceric acid having a phosphate group at the 2-position of the glyceric acid moiety. It is a tautomer of a 3-ADP-2-phosphoglyceric acid zwitterion.	N/A
1745	The molecule is an imidazole substituted at position C-4 by a hydroxymethyl group. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is a member of imidazoles and a primary alcohol.	N/A
639636	The molecule is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 13 (the latter with E-stereochemistry) and carries a hydroxy group at the terminal C-15 position. It has a role as a metabolite. It is a labdane diterpenoid and a primary alcohol.	N/A
11679714	The molecule is a cyclic hexapeptide echinocandin antibiotic which exerts its effect by inhibiting the synthesis of 1,3-beta-D-glucan, an integral component of the fungal cell wall. It is used as the sodium salt for the treatment of invasive candidiasis, and of aspergillosis in patients who are intolerant of other therapy. It has a role as an antiinfective agent. It is an echinocandin and an antibiotic antifungal drug.	N/A
2783	The molecule is a member of the class of phenylethanolamines that is 2,4-dichlorophenylethanolamine in which one of the hydrogens attached to the amino group is replaced by a tert-butyl group. A beta-adrenergic agonist, it is used as a bronchodilator to treat chronic obstructive pulmonary disease and asthma. It has a role as a bronchodilator agent, a beta-adrenergic agonist, an anti-asthmatic drug and a sympathomimetic agent. It is a member of phenylethanolamines, a dichlorobenzene and a secondary alcohol. It is a conjugate base of a clenbuterol(1+).	N/A
70678762	The molecule is an organic heteropentacyclic compound that is a mycotoxic indole alkaloid produced by several fungi. A potent and specific inhibitor of the breast cancer resistance protein multidrug transporter. It has a role as a mycotoxin and a breast cancer resistance protein inhibitor. It is an indole alkaloid, an organic heteropentacyclic compound, a delta-lactone, a cyclic ether and a bridged compound.	N/A
122706306	The molecule is a steroidal acyl-CoA(4-) that is the tetraanion of 3-oxodeoxycholoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a steroidal acyl-CoA(4-) and a 3-oxo bile acid CoA thioester(4-). It is a conjugate base of a 3-oxodeoxycholoyl-CoA.	N/A
652	The molecule is a nonanoic acid derivative having amino substituents at the 7- and 8-positions. It has a role as a Saccharomyces cerevisiae metabolite. It is an alpha-amino acid and a nonanoic acid. It derives from a nonanoic acid. It is a conjugate acid of a 7,8-diammonononanoate.	N/A
9548784	The molecule is an orthotellurate ion. It is a conjugate base of an orthotellurate(3-). It is a conjugate acid of an orthotellurate(5-).	N/A
49867229	The molecule is a 2'-deoxyribonucleoside 5'-monophosphate that is 2'-deoxyadenosine 5'-monophosphate in which the hydroxy group at the 2' position has been converted into its alpha-D-arabinofuranosyl derivative. It is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate and a monosaccharide derivative. It derives from a 2'-deoxyadenosine 5'-monophosphate.	N/A
5460870	The molecule is an optically active form of glutaminium having L-configuration. It is a conjugate acid of a L-glutamine. It is an enantiomer of a D-glutaminium.	N/A
86289088	The molecule is tetraanion of 5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide arising from deprotonation of carboxylic acid and phosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a dicarboxylic acid dianion. It is a conjugate base of a SAICAR.	N/A
6998031	The molecule is a dipeptide composed of L-glutamic acid and L-threonine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-threonine.	N/A
467296	The molecule is a gallate ester obtained by the formal condensation of gallic acid with the (3R)-hydroxy group of (-)-epigallocatechin. It has a role as an antineoplastic agent, an antioxidant, a Hsp90 inhibitor, a neuroprotective agent and a plant metabolite. It is a gallate ester, a polyphenol and a member of flavans. It derives from a (-)-epigallocatechin.	N/A
66093	The molecule is an aromatic ketone in which the two substituents on the carbonyl C atom are phenyl and pentyl. It has a role as a fragrance.	N/A
321	The molecule is a coproporphyrinogen. It has a role as a mouse metabolite and a human metabolite. It is a conjugate acid of a coproporphyrinogen I(4-).	N/A
66125	The molecule is a quarternary ammonium ion having three methyl substituents and an iodide counterion. It is a quaternary ammonium salt and an iodide salt.	N/A
38362126	The molecule is a diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 4-hydroxyphenyl group at positions 1 and 7 respectively (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a secondary alcohol and a member of phenols.	N/A
13996693	The molecule is a triterpenoid saponin that is cycloastragenol glycosylated at positions 3 and 6 by 2,3-di-O-acetyl-beta-D-xylosyl and beta-D-glucosyl residues respectively. It has a role as a plant metabolite. It is a triterpenoid saponin, a monosaccharide derivative, a beta-D-glucoside and a pentacyclic triterpenoid. It derives from a cycloastragenol.	N/A
339496	The molecule is a benziodoxazole compound having oxo and hydroxy substituents at the 1-position and a bromo substituent at the 3-position. It has a role as an apoptosis inducer, an antineoplastic agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antimicrobial agent and an antifungal agent. It is a benziodoxazole and an oxoic acid.	N/A
91855786	The molecule is an oligosaccharide sulfate that is 2-acetamido-2-deoxy-alpha-D-glucopyranose in which the hydroxy group at position 4 has been converted into the corresponding hydrogen sulfate derivative and in which the hydroxy group at position 6 has been converted into the corresponding alpha-L-threo-hex-4-enopyranosidurosyl derivative. It is a member of acetamides, an amino disaccharide, a monocarboxylic acid and an oligosaccharide sulfate.	N/A
53477461	The molecule is a (5Z,8Z,11Z,14Z,16E)-18-hydroperoxyicosapentaenoic acid in which the chiral centre at position 18 has R-configuration. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (5Z,8Z,11Z,14Z,18R)-18-hydroperoxyicosapentaenoate.	N/A
72193751	The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA.	N/A
9905162	The molecule is a polyketide that is a member of the monacolin J family of antibiotics, in which the pyranone ring carries a hydroxy substituent at position 4 and a 3,5-dihydroxyhept-1-en-7-yl group at position 2. It has a role as an Aspergillus metabolite. It is a polyketide, a member of monacolins and a secondary alpha-hydroxy ketone.	N/A
11638	The molecule is a methyl group that is the simplest alkyl group, comprising a single methylene group bonded to two hydrogens. It has a role as a refrigerant and a plant metabolite. It is an alkyl group and a gas molecular entity.	N/A
38779	The molecule is an organic thiophosphate that is the 4-bromo-2-chlorophenyl ester of O-ethyl S-propyl dithiophosphoric acid. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an agrochemical and an insecticide. It is an organic thiophosphate, an organothiophosphate insecticide, an organochlorine insecticide, a member of monochlorobenzenes and a member of bromobenzenes.	N/A
71728428	The molecule is a linear nonapeptide messenger belonging to the kinin group of proteins, with amino acid sequence RPPGFSPFR. Enzymatically produced from kynin or enzymatically generated from kallidin in the blood, it is a powerful vasodilator that causes smooth muscle contraction, and may mediate inflammation. It has a role as a human blood serum metabolite and a vasodilator agent. It is a kinin and a peptide hormone.	N/A
137333890	The molecule is a pyrazolopyridazine that is pyrazolo[1,5-b]pyridazine which is substituted by a 2-{[3-(methoxyphenyl)amino]pyrimidin-4-yl} group at position 3 and by an ethoxy group at position 6. It is an ether, an aminopyrimidine, a pyrazolopyridazine and a substituted aniline.	N/A
23391637	The molecule is a polyol that is pentane with four hydroxy groups located at positions 1, 2, 3 and 5 as well as a single methoxy group at position 4. It derives from a hydride of a pentane.	N/A
6420179	The molecule is the 5-phospho derivative of xylitol. It derives from a xylitol. It is a conjugate acid of a xylitol 5-phosphate(2-).	N/A
3672	The molecule is an ibuprofen. It has a role as a non-narcotic analgesic and a non-steroidal anti-inflammatory drug. It is an enantiomer of a levibuprofen.	N/A
91826539	The molecule is a linear 27-membered polypeptide comprising the sequence Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Val-Val-His-Phe-Phe-OH-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the tyrosyl residue at position 91 replaced by hydroxylation at the alpha-position [MBP83-99(O(91))] and with an (L-lysylglycyl)5 [(KG5)] linker attached to the glutamine(83) (E(83)) residue.	N/A
101987000	The molecule is a triterpenoid saponin that is composed of soyasapogenol B having an alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid moiety attached at the 3-position via a glycosidic linkage. It has a role as a hepatoprotective agent and a prodrug. It is a trisaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a soyasapogenol B. It is a conjugate acid of a soyasaponin III(1-).	N/A
86583406	The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-heptadecanoyl-2-stearoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-heptadecanoyl-2-stearoyl-sn-glycero-3-phosphate.	N/A
20603332	The molecule is a tricarboxylic acid trianion resulting from the deprotonation of all three hydroxy groups of HP-DO3A. It is a conjugate base of a HP-DO3A.	N/A
70789028	The molecule is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as hexadecanoyl; major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 36:0(1-). It derives from a N-hexadecanoylsphinganine.	N/A
5460212	The molecule is a 1-(phosphoribosyl)imidazolecarboxamide. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide(4-).	N/A
5321164	The molecule is a C-glycosyl compound that is isovitexin with the hydroxy group at position 7 replaced with a glucopyranosyl moiety. It has a role as a metabolite. It is a trihydroxyflavone and a C-glycosyl compound. It derives from an isovitexin.	N/A
11027987	The molecule is a trisaccharide that is lactose in which the hydroxy group at the 6' position has been glycosylated by an alpha-D-glucopyranosyl group. It is the most abundant human milk oligosaccharide. It derives from a lactose and an alpha-D-Glcp-(1->6)-D-Glcp.	N/A
134160281	The molecule is a linear trisaccharide derivative consisting of N-acetyl-alpha-D-glucosaminyl, N-acetyl-alpha-L-fucosaminyl and N-acetyl-alpha-D-galactosaminyl residues linked sequentially (1->4) and (1->3), and at the reducing end linked glycosidically to a 5-aminopentyl group. It is a trisaccharide derivative and a glycoside.	N/A
139600860	The molecule is a glycophytoceramide having a 4-O-(4-fluorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.	N/A
21636178	The molecule is a labdane diterpenoid that is isolated from the fruit bodies of the fungus Ganoderma pfeifferi. It has a role as a fungal metabolite. It is a labdane diterpenoid, an acetate ester, a cyclic terpene ketone, a tertiary alcohol and a carbobicyclic compound.	N/A
20843327	The molecule is a long-chain unsaturated fatty acid anion that is the conjugate base of (9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an epoxy fatty acid anion. It is a conjugate base of a (9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoic acid.	N/A
16898	The molecule is a long-chain fatty acid that is henicosane in which one of the methyl groups has been oxidised to the corresponding carboxylic acid. It has a role as a fungal metabolite. It is a straight-chain saturated fatty acid and a long-chain fatty acid. It is a conjugate acid of a henicosanoate. It derives from a hydride of a henicosane.	N/A
132282120	The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#10, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#10.	N/A
53477645	The molecule is a homodetic cyclic peptide consisting of the non-proteinogenic amino acid cysteine as the amino terminus and the L-threonine residue at the carboxy terminus cyclised via the carboxy group to the amino group of N-[(2S)-2-(2-aminoethoxy)acetyl]-L-cysteine and with a 2-[(2S)-2-aminoethoxy]acetyl group attached to the side-chain of the L-tyrosyl residue. It is an inhibitor of gamma-secretase, which mediates the final catalytic step that generates the amyloid beta-peptide (Abeta), which assembles into the neurotoxic aggregates in the brains of sufferers of Alzheimer's disease. It has a role as a peptidomimetic and an EC 3.4.23.46 (memapsin 2) inhibitor.	N/A
90659878	The molecule is a 1-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-arachidonoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-arachidonoyl-sn-glycero-3-phosphoserine.	N/A
442260	The molecule is a monosaccharide derivative that is (2S)-flavan-4-ol substituted by a beta-D-glucopyranosyloxy group at position 7, hydroxy groups at positions 5 and 3' and a methoxy group at position 6'. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a monosaccharide derivative, a methoxyflavan, a hydroxyflavan, a beta-D-glucoside and a member of 4'-hydroxyflavanons. It derives from a (2S)-flavan-4-ol.	N/A
102067377	The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-lysine with the amino group of D-glutamic acid. It is a constituent of bacterial peptidoglycan type A4alpha. It derives from a D-glutamic acid and a L-lysine.	N/A
102164179	The molecule is an icosanoid that consists of (6E,8Z,11Z,14Z,17Z)-icosapentaenoic acid carrying an oxo substituent at position 5. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is an enone, an icosanoid, a long-chain fatty acid, an oxo fatty acid and a polyunsaturated fatty acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a (6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoate.	N/A
69248	The molecule is the L-stereoisomer of 4-hydroxyproline. It has a role as a human metabolite and a mouse metabolite. It is a 4-hydroxyproline and a L-proline derivative. It is a conjugate acid of a 4-hydroxy-L-prolinate. It is an enantiomer of a 4-hydroxy-D-proline. It is a tautomer of a 4-hydroxy-L-proline zwitterion.	N/A
445282	The molecule is a methionine sulfone in which the sulfone group has S-configuration. It is a methionine sulfone, a L-methionine derivative and a non-proteinogenic L-alpha-amino acid.	N/A
7583	The molecule is an aromatic ether that consists of two phenyl groups covalently bound to a central methoxy group. It has a role as a non-polar solvent, a hepatotoxic agent and a mouse metabolite. It is an aromatic ether and a volatile organic compound.	N/A
102030	The molecule is an androstanoid that is 5alpha-dihydrotestosterone carrying an additional hydroxy susbstituent at the 7alpha-position It is a 3beta-hydroxy steroid, a 17-oxo steroid, an androstanoid, a 7alpha-hydroxy steroid and a secondary alpha-hydroxy ketone. It derives from a 17alpha-hydroxy-5alpha-androstan-3beta-one.	N/A
5312868	The molecule is a 2-hydroxy fatty acid that is the (R)-2-hydroxy derivative of tetracosanoic acid. It is a 2-hydroxy fatty acid and a very long-chain fatty acid. It derives from a tetracosanoic acid. It is a conjugate acid of a (R)-2-hydroxytetracosanoate.	N/A
7418	The molecule is a methylbenzoic acid that is benzoic acid substituted by a methyl group at position 3. It has a role as a xenobiotic metabolite. It is a conjugate acid of a m-toluate.	N/A
6885	The molecule is a benzochromenone that is 3,4-dihydro-2H-benzo[h]chromene substituted by an oxo group at position 2. It has a role as a plant metabolite.	N/A
53239741	The molecule is a fifteen-membered glycopeptide comprising glycyl, cyclobutylglycyl, alanyl, glycyl, cyclohexylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.	N/A
83887	The molecule is the D-enantiomer of aspartic acid. It has a role as an Escherichia coli metabolite, a mouse metabolite and a neurotransmitter. It is a D-alpha-amino acid and an aspartic acid. It is a conjugate acid of a D-aspartate(1-). It is an enantiomer of a L-aspartic acid.	N/A
443629	The molecule is a cyclitol glycoside that is validamine in which the hydroxy group at position 3 is substituted by a 6-O-(beta-D-glucopyranosyl)-alpha-D-glucopyranosyl moiety. It is a beta-D-glucoside, an amino cyclitol and a cyclitol glycoside. It derives from a validamine. It is a conjugate base of a validamycin A(1+).	N/A
91825578	The molecule is a N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as octanoyl; major species at pH 7.3. It is a conjugate base of a N-octanoylsphingosine 1-phosphate.	N/A
9841162	The molecule is a lignan that is 5,6,7,8-tetrahydronaphthalen-2-ol substituted by hydroxymethyl groups at positions 6 and 7, a methoxy group at position 3 and a 3,4-dihydroxyphenyl group at position 8. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a primary alcohol and a member of guaiacols.	N/A
71627238	The molecule is a linear pentasaccharide consisting of an alpha-D-glucose residue, two alpha-L-rhamnose residues, a beta-D-glucose residue and a further alpha-L-rhamnose residue, connected via glycosidic linkages as shown.	N/A
25246274	The molecule is conjugate base of N-formimidoyl-L-glutamic acid having both carboxy groups deprotonated and the amiino group protonated; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a N-formimidoyl-L-glutamic acid.	N/A
91825749	The molecule is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 24S and 26 (the 24S,26S stereoisomer). It has a role as a human metabolite. It is an oxysterol, a 24-hydroxy steroid, a 26-hydroxy steroid, a 3beta-sterol, a 3beta-hydroxy-Delta(5)-steroid and a 3beta-hydroxy-Delta(4)-steroid. It derives from a cholesterol.	N/A
86341926	The molecule is a fumagillol-type peptide antibiotic isolated from the culture broth of Fungi sp. SPF-32629. It exhibits potent antifungal activity against the pathogenic fungal strain Candida albicans TIMM1768. It has a role as a metabolite and an antifungal agent. It is a member of fumagillol, a peptide antibiotic and a macrocycle.	N/A
71581163	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoic acid. It is a conjugate acid of a (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-CoA(4-).	N/A
24459	The molecule is a lead coordination entity in which lead(2+) and chloride ions are present in the ratio 2:1. Although considered to be ionic, it has considerable covalent character to its bonding.	N/A
91772	The molecule is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens has been replaced by a 4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl group, while a hydrogen attached to the other nitrogen has been replaced by a (2-carboxyphenyl)sulfonyl group. It has a role as a herbicide. It is a N-sulfonylurea, a member of benzoic acids, an aromatic ether and a diamino-1,3,5-triazine.	N/A
71768063	The molecule is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.	N/A
23615388	The molecule is the conjugate base of (S)-3-(imidazol-5-yl)lactic acid. It derives from a lactate. It is a conjugate base of a (S)-3-(imidazol-5-yl)lactic acid.	N/A
766745	The molecule is an alkyl cinnamate obtained by the formal condensation of carboxy group of trans-4-methoxycinnamic acid with methanol. It is a monomethoxybenzene and an alkyl cinnamate.	N/A
72715810	The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) that is the conjugate base of 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol); major species at pH 7.3. It is a conjugate base of a 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol).	N/A
890	The molecule is a myo-inositol pentakisphosphate. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a myo-inositol 1,3,4,5,6-pentakisphosphate(10-).	N/A
86289706	The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,19R)-19-hydroxyicos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,19R)-19-hydroxyicos-2-enoic acid. It is a conjugate acid of an ascr#35(1-).	N/A
54676254	The molecule is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by hydroxy groups at positions 4 and 7, a methoxy group at position 6 and a 6-methyl-3-(4-methyl-5-oxo-2,6-dimethylhepta-1,5-dien-1-yl)-2,6-dihydro-1H-pyran-3-yl moiety at position 2. Isolated from the roots of Ferula fukanensis, it exhibits inhibitory activity against production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a member of phenols, a sesquiterpenoid and a ketone.	N/A
25245616	The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 4-methyl-5-(2-phosphonooxyethyl)thiazole. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 4-methyl-5-(2-phosphonooxyethyl)thiazole.	N/A
42433476	The molecule is a glycosyloxyflavone that is isorhamnetin substituted at position 3 by a alpha-L-galactosyl residue. It has a role as a metabolite. It is a monosaccharide derivative, a glycosyloxyflavone, a monomethoxyflavone, a trihydroxyflavone and an alpha-L-galactoside. It derives from an isorhamnetin.	N/A
129320393	The molecule is a polyunsaturated fatty amide derived from (2E,6E,8E,10E)-3-aminodec-2,6,8,10-tetraenoic acid by hydroxylation at the 12-position with R-configuration. It has a role as a bacterial metabolite. It is an amino fatty acid, a polyunsaturated fatty amide, a secondary allylic alcohol and a homoallylic alcohol. It is a conjugate base of a (2E,6E,8E,10E)-3-amino-12-hydroxydec-2-en-10-yl amide(1+).	N/A
51351675	The molecule is an N-acetylated alpha-(2->8)-linked homosialopolysaccharide consisting of six alpha-D-N-acetylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Ac-(2->]n where n = 6). It is an [8)-alpha-Neu5Ac-(2->]n and an amino hexasaccharide.	N/A
10877230	The molecule is a dicarboxylic acid that is 2-hexenedioic acid in which the pro-trans double bond at position 2 is substituted by a carboxy group. It is a conjugate acid of a (2E)-2-hydroxyhept-2-enedioate.	N/A
46878552	The molecule is the dichloride salt of (1S,2R,1'S,2'R)-doxacurium. It is a chloride salt, a quaternary ammonium salt and a diester. It is an enantiomer of a (1R,2S,1'R,2'S)-doxacurium chloride.	N/A
46173511	The molecule is a carbohydrate acid anion that is the conjugate base of D-galactopyranuronic acid. It has a role as an Escherichia coli metabolite and a human metabolite. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a D-galactopyranuronic acid.	N/A
643956	The molecule is a tryptophan derivative that is tryptophan in which the hydrogen at position 7 of the indole ring has been replaced by a chlorine. It is a tryptophan derivative, a non-proteinogenic alpha-amino acid and an organochlorine compound.	N/A
46906075	The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N(omega)-methyl-L-arginine; major species at pH 7.3. It is a tautomer of a N(omega)-methyl-L-arginine.	N/A
24742076	The molecule is the octaanion of 1D-myo-inositol 1,3,4,5-tetrakisphosphate arising from global deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1D-myo-inositol 1,3,4,5-tetrakisphosphate.	N/A
15257197	The molecule is a quinolinemonocarboxylic acid that is quinoline-8-carboxylic acid carrying additional hydroxy and chloro substituents at positions 4 and 6 respectively. A synthetic auxin, it is used as a post-emergence herbicide to control weeds in various cereal crops. Not approved for use within the European Union. It has a role as a synthetic auxin, a herbicide and an agrochemical. It is a quinolinemonocarboxylic acid, a monocarboxylic acid, a member of monochlorobenzenes and a member of hydroxyquinolines.	N/A
129626663	The molecule is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,14Z)-icosatrienoic acid having the epoxide group across positions 11-12 and the hydroxy substituent located at position 20. It is an omega-hydroxy fatty acid and an epoxy(hydroxy)icosatrienoic acid. It derives from an arachidonic acid. It is a conjugate acid of an 11,12-epoxy-20-hydroxy-(5Z,8Z,14Z)-icosatrienoate.	N/A
7945	The molecule is a carboxylic ester resulting from the formal condensation of isovaleric acid and ethanol. It has a role as a metabolite. It derives from an isovaleric acid.	N/A
15940186	The molecule is an ammonium ion resulting from the protonation of the amino group of naloxone. It is a conjugate acid of a naloxone.	N/A
10358776	The molecule is a member of the class of dihydroxy-1,4-benzoquinones that is 2,5-dihydroxy-1,4-benzoquinone which is substituted by a undecyl group at position 3 and an ethoxy group at position 6. Isolated from Lysimachia punctata and Embelia ribes, it exhibits antimicrobial, antineoplastic and inhibitory activity towards hepatitis C protease. It has a role as a hepatitis C protease inhibitor, an antimicrobial agent, an antineoplastic agent and a plant metabolite. It is an aromatic ether and a member of dihydroxy-1,4-benzoquinones.	N/A
442813	The molecule is a glycosyloxyisoflavone that is prunetin in which the hydroxy hydrogen at position 7 has been replaced by a beta-D-glucopyranosyl group. It is a glycosyloxyisoflavone, a hydroxyisoflavone, a methoxyisoflavone, a monosaccharide derivative and a beta-D-glucoside. It derives from a prunetin.	N/A
167305	The molecule is an organic potassium salt that is the dipotassium salt of 4-chloro-3-[(2-phenyl-4,5-dihydro-1H-imidazol-5-yl)carbonyl]benzoic acid. It has a role as an anticonvulsant, an anxiolytic drug, a GABA modulator, a prodrug and a neuroprotective agent. It contains a clorazepic acid anion.	N/A
5282729	The molecule is a dodecenoic acid having its double bond in the 2-position. It is a conjugate acid of a trans-2-dodecenoate.	N/A
131801230	The molecule is an organophosphate oxoanion obtained by global deprotonation of the phosphate and diphosphate functions of 4-O-[1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a 4-O-[1-D-ribitylphosphono-(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate.	N/A
49792018	The molecule is an amino trisaccharide consisting of a 3-deoxy-4-O-phosphono-D-manno-oct-2-ulose residue and two glucosamine residues (one at the reducing end) in a linear sequence, with two phosphate groups attached.	N/A
611	The molecule is an alpha-amino acid that is butanoic acid substituted by amino groups at positions 2 and 4. It has a role as a plant metabolite.	N/A
25171076	The molecule is a trehalose sulfate that is alpha,alpha-trehalose 2-sulfate carrying an additional palmitoyl group at position 3 and a hydroxydodecanoyl group at position 6. Isolated from the deep sea sponge Aaptos ciliata, it exhibits antileishmanial and antimalarial activities. It has a role as a metabolite, an antileishmanial agent and an antimalarial. It is a trehalose sulfate, a glycosyl glycoside derivative, an oleoyl-sn-glycero-3-phospho-1-thio-alpha-D-mannose and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.	N/A
138701	The molecule is a carbotricyclic compound that is bicyclo[3.1.1]heptane substituted by methyl groups at positions 1, 2 and 6. It has a role as a plant metabolite. It is a carbotricyclic compound and a polycyclic olefin. It derives from a hydride of a bicyclo[3.1.1]heptane.	N/A
23104037	The molecule is the conjugate base of 4-guanidinobutanoic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-guanidinobutanoic acid.	N/A
131801216	The molecule is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3.	N/A
70679240	The molecule is a branched amino hexasaccharide consisting of a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-mannose and N-acetyl-D-glucosamine residues linked sequentially (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. It is an amino hexasaccharide and a glucosamine oligosaccharide.	N/A
17209	The molecule is a 3-oxo Delta(4)-steroid that is testosterone in which the hydrogen at the 17alpha position has been replaced by a hydroxy group. It has a role as an androgen. It is a 17alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid and an androstanoid. It derives from a testosterone.	N/A
11158025	The molecule is a triterpenoid saponin that is 13,28-epoxyolean-11-en-28-oic acid attached to a alpha-L-arabinopyranosyl residue at position 21 via a glycosidic linkage. It has been isolated from the leaves and twigs of Fatsia polycarpa. It has a role as a metabolite and a plant metabolite. It is a triterpenoid saponin, a hexacyclic triterpenoid, a monosaccharide derivative, a beta-D-arabinopyranoside, an acetate ester and a monocarboxylic acid. It derives from a hydride of an oleanane.	N/A
5460801	The molecule is an L-alpha-amino acid anion resulting from deprotonation of the carboxy groups and protonation of the amino group of 3-hydroxy-L-glutamic acid It derives from a L-glutamate(1-). It is a conjugate base of a 3-hydroxy-L-glutamic acid. It is a conjugate acid of a 3-hydroxy-L-glutamate(2-).	N/A
4479093	The molecule is an organosulfur anion obtained by deprotonation of the carboxy and sulfur groups of aurothiomalic acid. It is an organosulfur anion and a dicarboxylic acid dianion. It is a conjugate base of an aurothiomalic acid.	N/A
11961810	The molecule is a ketotetrose that is hexane-1,5-dione substituted by hydroxy groups at positions 2, 3, 4 and 6 (the 2S,3R,4S,6S-stereoisomer). It has a role as a metabolite. It is a ketotetrose and a tetronic ketone.	N/A
6440666	The molecule is an octahydronaphthalene that is stemphyloxin I in which the C=C bond of the enol moiety has been reduced to a C-C bond. It has a role as a fungal metabolite. It is an alpha-hydroxy ketone, a beta-hydroxy ketone, a cyclic ketone, a diketone, an enol, a member of octahydronaphthalenes, a primary alcohol and a tertiary alcohol. It derives from a stemphyloxin I.	N/A
73296	The molecule is a triterpenoid saponin that is hederagenin attached to an alpha-L-rhamnopyranosyl-(1->2)-beta-D-xylopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a triterpenoid saponin, a disaccharide derivative, a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and an alpha-L-rhamnoside. It derives from a hederagenin. It derives from a hydride of an oleanane.	N/A
65366	The molecule is a tetracyclic diterpenoid with formula C30H42O11, originally isolated from the dried root bark of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a cyclic terpene ketone, an enone, an organic heterotetracyclic compound, a tertiary alcohol, a secondary alcohol, an acetate ester, a benzoate ester and a tetracyclic triterpenoid.	N/A
135531196	The molecule is a nucleoside 3',5'-cyclic phosphorothioate having guanine as the nucleobase (the Sp-stereoisomer). It has a role as a protein kinase agonist. It is a nucleoside 3',5'-cyclic phosphorothioate, a guanyl ribonucleotide and a purine ribonucleoside cyclic phosphate. It derives from a 3',5'-cyclic GMP.	N/A
70679136	The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.	N/A
21863	The molecule is a N-acylglycine in which the acyl group is specified as 2-furoyl. It has a role as a human urinary metabolite. It is a N-acylglycine and a member of furans. It derives from a 2-furoic acid. It is a conjugate acid of a N-(2-furoyl)glycinate.	N/A
443015	The molecule is a butan-4-olide that is (-)-bursehernin bearing an additional hydroxy substituent at position 5 (adjacent to the two methoxy groups). It has a role as a plant metabolite. It is a member of benzodioxoles, a butan-4-olide, a cyclic acetal, a lactol, a lignan and a monosaccharide derivative. It derives from a (-)-bursehernin.	N/A
8063	The molecule is a member of the class of pentanals that is pentane carrying an oxo group at position 1. It has been isolated from Triatoma brasiliensis and Triatoma infestans. It has a role as an animal metabolite. It is a member of pentanals and a methyl ketone.	N/A
132282049	The molecule is a pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a tertiary amine oxide, a triol and a tertiary alcohol. It derives from a seneciphylline.	N/A
11815	The molecule is the parent structure of the family of 1,4-naphthoquinones, in which the oxo groups of the quinone moiety are at positions 1 and 4 of the naphthalene ring. Derivatives have pharmacological properties. It derives from a hydride of a naphthalene.	N/A
5246202	The molecule is an organic calcium salt that is the monocalcium salt of ethylenediaminetetraacetic acid (EDTA). It has a role as a chelator. It contains an EDTA(2-).	N/A
2337	The molecule is a benzoate ester that is the ethyl ester of 4-aminobenzoic acid. It is a benzoate ester and a substituted aniline. It derives from a 4-aminobenzoic acid.	N/A
86583473	The molecule is a flavanone glycoside that is 7-hydroxyflavanone attached to a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is a flavanone glycoside, a disaccharide derivative and a member of 4'-hydroxyflavanones. It derives from a 7-hydroxyflavanone.	N/A
92943	The molecule is a tertiary carboxamide resulting from the formal condensation of the carboxy group of (3R)-3-[3-(morpholin-4-yl)propyl]benzene-1,2-dicarboxylic acid with the amino group of piperidin-4-amine. It is an antagonist at histamine H1 receptors and a blocker of histamine release from mast cells. It is used (as its maleate salt) for the treatment of chronic urticaria and pruritic skin disorders. It has a role as a H1-receptor antagonist, an anti-allergic agent, a mast cell inhibitor and an antipruritic drug. It is a member of morpholines, a tertiary carboxamide and a member of piperidines.	N/A
5283557	The molecule is a sphingoid that is the C17-analogue of sphingosine. It has a role as a mouse metabolite. It is a sphingoid and an aminodiol. It is a conjugate base of a C17 sphingosine(1+).	N/A
5043349	The molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-phenylglutaric acid. It has a role as a human metabolite. It derives from a glutarate(2-). It is a conjugate base of a 3-phenylglutarate(1-).	N/A
3315	The molecule is an arenesulfonic acid that is 3,3'-[(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis(diazene-2,1-diyl)]di(naphthalene-1-sulfonic acid) in which the two hydrogens at the 4-positions on the naphthalene rings are placed by amino groups. The disodium salt is the biological stain 'Evans blue'. It is an arenesulfonic acid, a member of azobenzenes, a bis(azo) compound, a member of naphthols and a ring assembly. It is a conjugate acid of an Evans blue(2-).	N/A
6351	The molecule is a cycloalkane that consists of two carbons joined by a single bond. It has a role as a non-polar solvent and a refrigerant. It is a member of cyclopropanes, a cycloalkane and a volatile organic compound.	N/A
92136193	The molecule is a phenolate anion resulting from removal of the proton from the phenolic hydroxy group of 2-O,5-dichloro-3-methoxy-6-heptanone-1,4-diol; major species at pH 7.3. It is a conjugate base of a 2-O,5-dichloro-3-methoxy-6-heptanone-1,4-diol.	N/A
72193864	The molecule is an aminoquinolone that is 4-oxo-1,4-dihydroquinoline which is substituted at positions 1, 3, 6, 7 and 8 by 2-cyclohexylamino, carboxy, fluoro, ethyl and oxo groups, respectively. A synthetic, broad spectrum bactericidal agent, it is used in veterinary medicine, although its mechanism of action is not fully understood. It has a role as an antibacterial drug. It is an aminoquinolone, a monocarboxylic acid, a primary amino compound, a quinolone antibiotic and a fluoroquinolone antibiotic.	N/A
8371	The molecule is a member of the class of tetrachlorobenzenediols that is benzene-1,2,4,5-tetrachlorodiodioxide in which the two oxo groups are replaced by hydroxy groups. It is a tetrachlorobenzenediol and a member of tetrachlorobenzenes.	N/A
449171	The molecule is a retinoic acid that is 9-cis-retinoic acid in which the pro-S hydrogen at position 4 on the cyclohexenyl ring is replaced by a hydroxy group. It is a retinoid and a secondary allylic alcohol. It derives from a 9-cis-retinoic acid. It is a conjugate acid of a 9-cis-4-hydroxyretinoate.	N/A
11968038	The molecule is a member of indoles, an organic perchlorate salt and a cyanine dye. It has a role as a fluorochrome. It contains a diIC18(7)(1+).	N/A
10403490	The molecule is an abietane diterpenoid that is 5-dehydrohorminone in which the hydrogen ortho to the phenolic hydroxy group has been replaced by a hydroxy group. It has been isolated from the roots of Salvia multicaulis. It has a role as a plant metabolite. It is an abietane diterpenoid, a carbotricyclic compound, a meroterpenoid, a member of catechols, a cyclic terpene ketone and an enone. It derives from a horminone.	N/A
71728441	The molecule is a 1,2-diacyl-sn-glycerol where oleoyl and lauroyl are the 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and a dodecanoate ester. It derives from an oleic acid.	N/A
52929485	The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as heptadecanoyl and oleoyl respectively. It derives from an oleic acid and a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-oleoyl-sn-glycero-3-phosphate(2-).	N/A
6537961	The molecule is a member of the class of cyclopentapyrimidines that is 1-(1,2,4-triazol-1-yl)-2,5-dimethylcyclopentapyrimidine carrying an additional (2Z)-4-(p-chlorophenyl)-3-hydroxy-3-methylbut-2-en-1-yl substituent at position 4. It is an enol, a member of monochlorobenzenes, a member of cyclopentapyrimidines and a member of triazoles.	N/A
53392495	The molecule is an organic heterohexacyclic compound isolated from the culture broth of Penicillium sp. SPF-32629 and exhibits inhibitory activity against the enzyme chymase (EC 3.4.21.39). It has a role as a metabolite, an EC 3.4.21.39 (chymase) inhibitor and an antifungal agent. It is a member of phenols, an organic heterohexacyclic compound, a delta-lactone, a secondary alcohol and a primary alcohol.	N/A
4623248	The molecule is a member of the class of ureas that is 1,3-dimethyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one in which the hydrogen attached to the nitrogen at position 5 is substituted by a p-chlorophenyl group, while that attached to the other nitrogen is substituted by a p-chlorophenylcarbamoyl group. It is a benzodiazepine anticonvulsant and also exhibits antidepressant and anxiolytic properties. It has a role as an anxiolytic drug, an antidepressant, a GABA modulator, an anticonvulsant, a calcium channel blocker, a muscarinic antagonist, a nicotinic antagonist and a dopaminergic antagonist. It is a member of 1,4-benzodiazepinones and a member of monochlorobenzenes.	N/A
10919182	The molecule is a tetracyclic diterpenoid isolated from the whole plant of Euphorbia decipiens and exhibits inhibitory activity against prolyl endopeptidase (EC 3.4.21.26). It has a role as a metabolite and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is an acetate ester, a benzamide ester, a bridged compound, a cyclic ether, a lactol and a tetracyclic diterpenoid.	N/A
70788961	The molecule is an amino trisaccharide consisting of two D-galactose residues, one of which is at the reducing end, and an N-acetyl-alpha-L-fucosaminyl residue attached via a (1->2) and a (1->3) linkage.	N/A
6020	The molecule is an aminonucleoside antibiotic, derived from the Streptomyces alboniger bacterium, that causes premature chain termination during translation taking place in the ribosome. It has a role as a nucleoside antibiotic, an antiinfective agent, an antineoplastic agent, a protein synthesis inhibitor, an antimicrobial agent, an EC 3.4.11.11 (cytosol alanyl aminopeptidase) inhibitor and an EC 3.4.14.2 (dipeptidyl-peptidase II) inhibitor. It is a conjugate base of a puromycin(1+).	N/A
118797943	The molecule is a ceramide obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide, a Cer(d38:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 14-methylhexadecasphingosine and a henicosanoic acid.	N/A
25190944	The molecule is an L-isoleucine derivative resulting from the formal condensation of the side-chain carboxy group of (+)-7-isojasmonyl acid with the amino group of L-isoleucine. It is a N-acyl-L-alpha-amino acid, a L-isoleucine derivative, a fatty amide and a secondary carboxamide. It derives from a (+)-7-isojasmonyl acid. It is a conjugate acid of a N-[(+)-7-isojasmonyl]-L-isoleucinate.	N/A
70697759	The molecule is a triterpenoid saponin that is the 3-O-beta-D-glucopyranosyl-(1->2)-alpha-L-arabinopyranoside of 16-hydroxyolean-12-en-28-one-3,16-diol. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a diol, a beta-D-glucoside and a benzoate ester. It derives from a hydride of an oleanane.	N/A
964	The molecule is a 2-oxo monocarboxylic acid and a 4-hydroxy monocarboxylic acid. It derives from a pyruvic acid. It is a conjugate acid of a 4-hydroxypyruvate.	N/A
6009	The molecule is a pyrazolone, a member of the class of pyrazoles that is antipyrine substituted at C-4 by dimethylamino and at C-5 by a methyl group. It is a metabolite of metamizole. It has a role as a non-steroidal anti-inflammatory drug, an opioid analgesic, an antipyretic, a non-narcotic analgesic, a peripheral nervous system drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a drug metabolite. It is a pyrazolone and a tertiary amino compound. It derives from an antipyrine.	N/A
6089	The molecule is a tryptamine alkaloid and a tertiary amino compound. It has a role as a mouse metabolite. It derives from a tryptamine.	N/A
9475	The molecule is an alpha-amino acid that is caproic (hexanoic) acid substituted by an amino group at position 2. It has a role as an animal metabolite. It derives from a hexanoic acid. It is a conjugate base of a 2-ammoniohexanoate.	N/A
5280519	The molecule is a 2-hydroxydicarboxylic acid that is succinic acid substituted by a methyl group at position 2 and a hydroxy group at position 3 (the 2S,3S-stereoisomer). It is a 2-hydroxydicarboxylic acid and a 3-hydroxy carboxylic acid. It derives from a succinic acid. It is a conjugate acid of a (2S,3S)-2-methylcitrate(2-).	N/A
440098	The molecule is a UDP-D-galactofuranose in which the anomeric centre of the galactofuranose moiety has alpha-configuration. It is a conjugate acid of an UDP-alpha-D-galactofuranose(2-).	N/A
50986165	The molecule is a monocarboxylic acid anion that is the conjugate base of 5,10-dihydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and an aromatic amino-acid anion. It is a conjugate base of a 5,10-dihydrophenazine-1-carboxylic acid.	N/A
59693782	The molecule is a quinolinemonocarboxylic acid that is quinoline-2-carboxylic acid in which the hydrogens at positions 3 and 4 are substituted by methyl and oxo groups, respectively. It has a role as a bacterial metabolite. It is a quinolinemonocarboxylic acid and an aromatic ketone.	N/A
5280933	The molecule is an octadecatrienoic acid having three double bonds located at positions 6, 9 and 12 (the all-cis-isomer). It has a role as a plant metabolite and an antineoplastic agent.	N/A
9128	The molecule is an ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. It has a role as a carcinogenic agent and a mouse metabolite.	N/A
135567474	The molecule is a glycophytoceramide having a 4-O-[4-(4-chlorophenyl)butyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.	N/A
9920426	The molecule is the S-enantiomer of 1-phenylpropan-2-one with the chiral centre at position 2. It is an enantiomer of a (R)-(+)-1-phenylpropan-2-one.	N/A
7700	The molecule is an aromatic ether that is 4-octylphenol in which the hydrogen of the phenolic hydroxy group has been replaced by a 2-hydroxyethyl group. It is a selective inhibitor of sphingosine-1-phosphate kinase. It has a role as an EC 2.7.1.46 (sphingosine-1-phosphate kinase) inhibitor. It is an aromatic ether and a primary alcohol.	N/A
20348793	The molecule is a monocarboxylic acid that is (3E)-3-methylidenepentanoic acid substituted at position 4 by a 2-methyl-1,4-naphthoquinon-1-yl group. It is a naphthoquinone and a monocarboxylic acid. It is a conjugate acid of a menaquinone-3(1-).	N/A
10924480	The molecule is a monocarboxylic acid that is cyclopropanecarboxylic acid substituted by a 2,2-dibromovinyl group at position 2 and two methyl groups at position 3 (the 1R,3R stereoisomer). It is an organobromine compound and a member of cyclopropanecarboxylic acids. It derives from a (R)-cyclopropanecarboxylic acid.	N/A
72392	The molecule is an amino cyclitol glycoside that is 2-deoxystreptamine in which the pro-R hydroxy group is substituted by a 6-amino-6-deoxy-alpha-D-glucosyl residue. It has a role as an antimicrobial agent. It derives from a 2-deoxystreptamine. It is a conjugate base of a neamine(4+).	N/A
3034034	The molecule is a hydrate that is the monohydrate form of quinine hydrochloride. It has a role as an antimalarial and a muscle relaxant. It contains a quinine hydrochloride.	N/A
9818200	The molecule is a tripeptide composed of two L-valine units and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-valine and a L-proline.	N/A
68827	The molecule is an organic heterotetracyclic compound and guaianolide sesquiterpene lactone that is obtained by formal hydroperoxidation at the 11alpha position of arbusculin A. It has a role as a plant metabolite. It is a sesquiterpene lactone, an organic heterotetracyclic compound and a peroxol. It derives from an arbusculin A.	N/A
13090847	The molecule is an organoammonium salt resulting from the formal reaction of equimolar amounts of quinclorac and dimethylamine. It is used as a (rather persistent) herbicide for the post-emergence control of weeds in rice, grass and turf. It is not approved for use within the European Union. It has a role as a herbicide, an agrochemical and a synthetic auxin. It contains a quinclorac(1-).	N/A
51351782	The molecule is an amino acid zwitterion obtained by transfer of a proton from the amino to the carboxy group of gamma-carboxy-L-glutamic acid It is a tautomer of a gamma-carboxy-L-glutamic acid.	N/A
86290028	The molecule is a steroid saponin that consists of 17beta-testosterone having an alpha-D-glucopyranosyl residue attached at position 17 via a glycosidic linkage. It has a role as an androgen, a Daphnia magna metabolite and a human metabolite. It is a steroid saponin, an alpha-D-glucoside and a 3-oxo-Delta(4) steroid. It derives from a 17beta-testosterone.	N/A
5282481	The molecule is a hydrochloride resulting from the reaction of equimolar amounts of terbinafine and hydrogen chloride. An antifungal agent administered orally (generally as the tetrahydrochloride salt) for the treatment of skin and nail infections. It has a role as a P450 inhibitor, a sterol biosynthesis inhibitor and an EC 1.14.13.132 (squalene monooxygenase) inhibitor. It contains a terbinafine(1+).	N/A
1560402	The molecule is a member of the class of quinazolines that is quinazoline which is substituted by a (2E)-nitroprop-2-en-1-yl group at position 4 and a bromo group at position 6. It is a member of quinazolines, an organobromine compound, an olefinic compound and a nitro compound.	N/A
121871	The molecule is an alpha,omega-dicarboxylic acid that is pentadecanedioic acid which is substituted by methyl groups groups at positions 2 and 14. It is a drug used for the treatment of high LDL cholesterol, which is sometimes referred to as 'bad cholesterol'. It has a role as an antilipemic drug, an EC 2.3.3.8 (ATP citrate synthase) inhbitor and a prodrug.	N/A
53239696	The molecule is the ketoaldonic acid derivative that is N-acetylneuraminic acid after formal dehydroxylation and subsequent removal of C-8 and C-9. It derives from a N-acetylneuraminic acid.	N/A
5281987	The molecule is a C19-gibberellin, initially identified in Gibberella fujikuroi and differing from gibberellin A1 by the substitution of the OH at C-7 (gibbane numbering) by H. It has a role as a plant metabolite. It is a lactone, a gibberellin monocarboxylic acid and a C19-gibberellin. It is a conjugate acid of a gibberellin A34(1-).	N/A
6954	The molecule is a member of the class of 2,4,6-trinitrophenols that is phenol substituted by nitro groups at positions 2, 4 and 6. It has a role as an explosive.	N/A
123132030	The molecule is an N-acylphosphatidylethanolamine(1-) in which the N- and O-acyl groups are specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is a conjugate base of a N-hexadecanoyl-1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine.	N/A
83952	The molecule is a macrolide antibiotic produced by Streptomyces kitasatoensis, showing activity against a wide spectrum of pathogens. It has a role as a bacterial metabolite.	N/A
131953105	The molecule is a retinoid anion that is the conjugate base of all-trans-4-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-4-hydroxyretinoic acid.	N/A
145712528	The molecule is an organic cation that is 1H-indole substituted by a 3-methylbut-1-en-3-yl group at position 2 and a 1,4,5,6-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-4-ylmethyl group at position 3. It is a member of indoles and an organic cation.	N/A
38222	The molecule is a naphthalenesulfonic acid in which the sulfo group is linked to position 4 of the naphthalene ring. It has a role as an environmental contaminant and a xenobiotic.	N/A
70697895	The molecule is a member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7 and a methyl group at position 6. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of resorcinols and a member of chromones. It derives from a chromone.	N/A
25229595	The molecule is an organosulfonate oxoanion that is the conjugate base of N,N-dibutyl-C1=C2C(=C3C=C4CCCN5C4=C3OC6=C2C=C7CCCN8C7=C6CCC8)S(=O)(=O)N(CCS(=O)(=O)[O-])CCS(=O)(=O)[O-]. It is a conjugate base of a N,N-dibutyl-C1=C2C(=C3C=C4CCCN5C4=C3OC6=C2C=C7CCCN8C7=C6CCC8)S(=O)(=O)N(CCS(=O)(=O)[O-])CCS(=O)(=O)[O-].	N/A
86289258	The molecule is a 1-acylglycerone 3-phosphate(2-) obtained by deprotonation of the phospho groups of 1-linoleoylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-linoleoylglycerone 3-phosphate.	N/A
131953107	The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of all-trans-4,16-dihydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an all-trans-4,16-dihydroxyretinoic acid.	N/A
53355458	The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma It has a role as a plant metabolite. It is an aromatic ether, a butyrate ester, an enoate ester, an organic heterotetracyclic compound, a lignan and an oxacycle. It derives from an angelic acid.	N/A
54691413	The molecule is a ferulate(1-) that is the conjugate base of trans-ferulic acid. It has a role as a MALDI matrix material and a plant metabolite. It is a conjugate base of a trans-ferulic acid.	N/A
25245693	The molecule is a triply-charged organophosphate oxoanion arising from deprotonation of the carboxylic acid and phosphate OH groups of 2-amino-3-oxo-4-(phosphonooxy)butanoic acid; major species at pH 7.3. It is an organophosphate oxoanion and an alpha-amino-acid anion. It is a conjugate base of a 2-amino-3-oxo-4-(phosphonooxy)butanoic acid.	N/A
91859771	The molecule is a glucotriose that is beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted to the corresponding beta-D-glucopyranosyl and alpha-D-glucopyranosyl derivatives, respectively. It derives from a beta-D-Glcp-(1->4)-beta-D-Glcp and an alpha-D-Glcp-(1->6)-beta-D-Glcp.	N/A
16124714	The molecule is an oligopeptide composed of L-glutamic acid, L-leucine, L-alanine, N-benzoyl-L-tryptophan, L-valine, L-threonine and L-alanine joined in sequence by peptide linkages; synthetic variant K9V of the yellow fever specific peptide epitope K9F.	N/A
122391286	The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of alpha-D-sedoheptulopyranose 7-phosphate; major species at pH 7.3. It is a conjugate base of an alpha-D-sedoheptulopyranose 7-phosphate.	N/A
15938961	The molecule is an organophosphate oxoanion obtained by deprotonation of the three triphosphate OH groups of adenosine thiamine triphosphate; major species at pH 7.3. It is a conjugate base of an adenosine thiamine triphosphate.	N/A
5283345	The molecule is a trans-2,3-unsaturated fatty aldehyde that is (E)-dodec-2-ene in which the allylic methyl group has been oxidised to the corresponding aldehyde. It has a role as an anthelminthic drug, a plant metabolite and an antibacterial agent. It is a trans-2,3-unsaturated fatty aldehyde and a long-chain fatty aldehyde. It derives from a hydride of a trans-2-dodecene.	N/A
8288	The molecule is an organic chloride salt comprising a 2-[(3-chlorobenzyl)(3-chloropropyl)amino]-2-[(3,5-dichlorophenyl)(triethylammonio)methyl]ethanediaminium and two chloride ions linked together by an uncoordinated coordination bond. It is an organic chloride salt and a quaternary ammonium salt. It contains a flecainide.	N/A
61975	The molecule is an ethylenediamine derivative in which two hydrogen atoms attached to each nitrogen atom are replaced by carboxymethyl groups. It has a role as a chelator, an antibacterial agent and an antifungal agent. It is an ethylenediamine derivative and a dicarboxylic acid. It is a conjugate acid of an ethylenediaminediacetate(1-).	N/A
5365194	The molecule is a wax ester obtained by the formal condensation of stearic acid and stearyl alcohol. It derives from an oleic acid and an octadecan-1-ol.	N/A
6971138	The molecule is an ammonium ion resulting from the protonation of the piperidine nitrogen of (R)-donepezil. It is a conjugate acid of a (R)-donepezil. It is an enantiomer of a (S)-donepezil(1+).	N/A
9793926	The molecule is a paracetamol metabolite that is the (13CH3) oxide of N-acetyl-4-hydroxyphenylacetamide; major microspecies at pH 7.3 It is a paracetamol metabolite, a member of acetamides and a member of phenols. It is a (13)CH3 compound.	N/A
4037	The molecule is a monocarboxylic acid comprising anthranilic acid carrying a 2,6-dichloro-4-methylphenylamino substituent at the 5-position. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an anticoronaviral agent. It is a secondary amino compound, an amino acid, a dichlorobenzene, an aromatic amine and a monocarboxylic acid. It derives from an anthranilic acid. It is a conjugate acid of a meclofenamate(1-).	N/A
70697844	The molecule is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 4' and a (6''-O-(4-coumaroyl)-beta-D-glucopyranosyloxy residue at position 3'. It has a role as a metabolite. It is a beta-D-glucoside, a flavanone glycoside, a cinnamate ester and a trihydroxyflavanone. It derives from a 4-coumaric acid.	N/A
7022352	The molecule is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of glycyl-L-tryptophan with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.	N/A
23379797	The molecule is a pyrimidine ribonucleoside 5'-diphosphate having 5-methyluracil as the nucleobase. It has a role as a metabolite. It derives from a CDP. It is a conjugate acid of a 5-methyl-dCDP(3-).	N/A
60822	The molecule is an organic calcium salt having (R,R)-atorvastatin as the counterion. It has a role as an environmental contaminant and a xenobiotic. It contains a (R,R)-atorvastatin(1-). It is an enantiomer of a (S,S)-atorvastatin calcium.	N/A
71768108	The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-O-(beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf)-cis-L-Hyp It is a tautomer of a 4-O-(beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf)-cis-L-Hyp.	N/A
5362833	The molecule is a medium-chain primary fatty alcohol that is (2E,6Z)-nona-2,6-diene substituted by a hydroxy group at position 1. It has a role as a plant metabolite. It is a medium-chain primary fatty alcohol, an alkenyl alcohol and a volatile organic compound.	N/A
7479	The molecule is a member of the class of benzaldehydes that is benzaldehyde in which the hydrogen at position 4 is replaced by a dimethylamino group. It is a member of benzaldehydes and a tertiary amino compound. It derives from a benzaldehyde.	N/A
128812	The molecule is a 1-phosphatidyl-1D-myo-inositol in which both phosphatidyl acyl groups are specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).	N/A
221071	The molecule is a sesquiterpene lactone that is (3aR,4S,7aR)-3a,4,7,7a-tetrahydro-1-benzofuran-2(3H)-one with a methylidene at position C-3, methyl groups at C-5 and C-6, and an oxo group at C-5. It is a sesquiterpene lactone and a member of 1-benzofurans.	N/A
53356751	The molecule is a mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with no hydroxylation of the C24 very long chain fatty acid. It derives from an Ins-1-P-Cer(t20:0/24:0).	N/A
22419	The molecule is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at positions 3 and 4 by carboxy and hydroxy groups respectively, while the other phenyl group is substituted at positions 3 and 4 by carboxy and hydroxy groups respectively, with the two hydroxy groups being separated by a 2-carboxyphenyl group. It has a role as an intestinal inflammatory agent and a prodrug. It is a member of azobenzenes, a monohydroxybenzoic acid and a dicarboxylic acid. It is a conjugate acid of a 3,3'-azobis(6-hydroxybenzoate) (olsalazine(2-).	N/A
6437827	The molecule is an oxoicosatetraenoic acid in which the oxo group is located at position 19 and the four double bonds at position 5, 8, 11 and 14 (the 5Z,8Z,11Z,14Z-geoisomer). It derives from an icosa-5,8,11,14-tetraenoic acid. It is a conjugate acid of a 19-oxo-ETE(2-).	N/A
82473	The molecule is an alpha-L-fucoside that is alpha-L-fucopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is an alpha-L-fucoside and a C-nitro compound. It derives from a 4-nitrophenol.	N/A
7010529	The molecule is a dipeptide formed from L-leucine and L-methionine residues. It has a role as a metabolite. It derives from a L-leucine and a L-methionine.	N/A
54691342	The molecule is a hydroxycoumarin that is 4,7-dihydroxycoumarin bearing an additional amino substituent at positions 3 as well as a methyl substituent at position 6. It has a role as an EC 1.14.14.14 (aromatase) inhibitor and a metabolite. It is a conjugate acid of a 3-amino-4,7-dihydroxycoumarin(1-).	N/A
122162	The molecule is a member of the class of tryptamines that is N-acetyltryptamine carrying an additional phenyl substituent at position 2 on the indole ring. It has a role as a hallucinogen. It is a member of acetamides and a member of tryptamines. It derives from a N-acetyltryptamine.	N/A
57339197	The molecule is an octadecadienyl ether in which the double bonds are located at positions 13 and 15 (the 13Z,15Z-geoisomer). It derives from a cis-13,15-octadecadienol.	N/A
71329	The molecule is a secondary amino compound that is 4-[2-(4-sulfamoylphenoxy)ethyl]aniline in which the hydrogen attached to the nitrogen is replaced by a 2-(4-sulfamoylphenoxy)ethyl group. A direct-acting vasodilator that is used as an antihypertensive agent. It has a role as a vasodilator agent and an antihypertensive agent. It is a sulfonamide, a secondary amino compound and an aromatic ether.	N/A
6421933	The molecule is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a nematicide and an agrochemical.	N/A
1117	The molecule is an inorganic sodium salt having sulfate as the counterion. It has a role as a fertilizer, an emetic, a flame retardant and a food acidity regulator. It is an inorganic sodium salt and a sulfate salt. It contains a sulfate.	N/A
86583430	The molecule is a medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-methylundecanoyl-CoA; major species at pH 7.3. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-methylundecanoyl-CoA.	N/A
440235	The molecule is a glucosamine sulfate having beta-configuration at the anomeric centre. It is a conjugate acid of a beta-D-glucosamine 6-sulfate(1-).	N/A
9543872	The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as arachidonoyl. It has a role as a mouse metabolite. It derives from an arachidonic acid.	N/A
6991995	The molecule is a peptide cation obtained by deprotonation of the carboxy terminus and protonation of the side-chain guanidino group and the amino terminus of L-tyrosyl-L-arginine; major species at pH 7.3. It is a conjugate acid of a L-tyrosyl-L-arginine.	N/A
725	The molecule is a beta-alanine derivative arising from quaternisation of the nitrogen of beta-alanine with three methyl groups and addition of a succinyl group to the nitrogen. It is an intermediate in the biosynthesis of carnitine. It has a role as a metabolite and a nutraceutical. It is an amino-acid betaine, a beta-alanine derivative and a dicarboxylic acid monoamide.	N/A
9543195	The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohexa-1,5-diene-1-carboxylic acid. It derives from a coenzyme A.	N/A
71581033	The molecule is a dTDP-sugar having alpha-L-rhamnopyranose as the sugar portion. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a dTDP-alpha-L-rhamnopyranose(2-).	N/A
51351690	The molecule is a mannopentaose comprised of a chain of three alpha-D-mannose residues linked (1->2) and (1->3), with a further two-D-mannose-residue (1->2)-linked unit linked (1->6) to the mannose residue at the reducing end. It has a role as an epitope.	N/A
16850	The molecule is a fluorescein compound having a hydroxy substituent at the 5-position. It is a conjugate acid of a 5-hydroxyfluorescein(1-).	N/A
90659845	The molecule is an ultra-long-chain primary fatty alcohol that is dotriacontan-1-ol substituted by a methyl group at position 30. It derives from a dotriacontan-1-ol.	N/A
77743	The molecule is a primary amino compound that is propan-1-amine in which one of the methyl hydrogens at position 2 has been replaced by a methylthio group. It is a primary amino compound and an aliphatic sulfide. It is a conjugate base of a 2-(methylsulfanyl)propan-1-aminium.	N/A
91828273	The molecule is an oxo dicarboxylate obtained by removal of a proton from both of the carboxylic acid groups of (4Z)-2-oxohept-4-enedioic acid. It derives from a hept-4-enedioate. It is a conjugate base of a (4Z)-2-oxohept-4-enedioic acid.	N/A
10327583	The molecule is a D-galactosyl-N-acylsphingosine where the ceramide N-acyl group is octadecanoyl (stearoyl) and the D-galactosyl component has beta anomeric configuration. It has a role as a mouse metabolite. It derives from an octadecanoic acid.	N/A
45266870	The molecule is a monocarboxylic acid anion that is the conjugate base of 5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid. It derives from a valerate. It is a conjugate base of a 5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid.	N/A
91666447	The molecule is a carboxyalkyl phosphate that is (9E)-12-hydroxyoctadec-9-enoic acid in which the hydroxy hydrogen is replaced by a phosphono group. It is a carboxyalkyl phosphate and a monocarboxylic acid. It is a conjugate acid of a (9E)-12-(phosphonatooxy)octadecenoate.	N/A
12586	The molecule is a saturated organic heteromonocyclic parent that is cyclopentane in which the carbon atoms at positions 1, 3 and 5 are replaced by oxygen atoms. It is a trioxane and a saturated organic heteromonocyclic parent.	N/A
5281316	The molecule is a cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 5 and 23. It is a cucurbitacin, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a lanostane.	N/A
15735861	The molecule is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 2' and 4' and a lavandulyl group at position 8. Isolated from Physena madagascariensis, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones.	N/A
6205	The molecule is a sulfur-containing amino acid that is isomethionine in which one of the methyl hydrogens attached to the sulfur has been replaced by an ethyl group. It is an intermediate in the metabolism of methionine. It has a role as a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a sulfur-containing amino acid, a non-proteinogenic alpha-amino acid and an organic sulfide. It derives from an isomethionine.	N/A
25271756	The molecule is an organic cation obtained by protonation of the secondary amino function of (R)-coclaurine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-coclaurine.	N/A
5353609	The molecule is an alkyl caffeate ester formed by the formal condensation of caffeic acid with methyl alcohol. It is an alkyl caffeate ester and a methyl ester.	N/A
3826	The molecule is an organoammonium salt resulting from the reaction of equimolar amounts of ketorolac and tromethamine (tris). It has potent non-sedating analgesic and moderate anti-inflammatory effects. It is used in the short-term management of post-operative pain, and in eye drops to relieve the ocular itching associated with seasonal allergic conjunctivitis. It has a role as an analgesic, a cyclooxygenase 2 inhibitor and a cyclooxygenase 1 inhibitor. It contains a ketorolac(1-) and a member of Htris.	N/A
12522	The molecule is a dicarboxylic acid monoamide resulting from the formal condensation of one of the carboxy groups of succinic acid with ammonia. It has a role as an Escherichia coli metabolite. It is a dicarboxylic acid monoamide and a gamma-amino acid. It derives from a succinic acid. It is a conjugate acid of a succinamate.	N/A
2786976	The molecule is a member of the class of coumarins that is umbelliferone phosphate with fluoro substituents at positions 6 and 8. It is a metabolite of the herbicide fluorobenzefuron. It has a role as a marine xenobiotic metabolite and a bacterial xenobiotic metabolite. It is an aryl phosphate, a member of coumarins and an organofluorine compound. It derives from an umbelliferone phosphate.	N/A
99309	The molecule is an aminopyrimidine having the amino group at the 2-position and an acetamido group at the 4-position. It has a role as an antimetabolite. It is a monocarboxylic acid amide and an aminopyrimidine.	N/A
53477603	The molecule is an amino trisaccharide consisting of two D-galactose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked alpha(1->4), at the reducing end. It is an amino trisaccharide and a glucosamine oligosaccharide.	N/A
5464343	The molecule is a dicarboxylic acid monoester that is ethyl 4-phenylbutanoate in which a hydrogen alpha to the carboxy group is substituted by the amino group of L-alanyl-L-prolyl-L-alanine (S-configuration). It is a prodrug for the angiotensin-converting enzyme inhibitor perindopril. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, an antihypertensive agent, a prodrug and a cardioprotective agent. It is a dicarboxylic acid monoester and a tripeptide.	N/A
129011050	The molecule is a glycoside that consists of two N-formyl-2-O-methyl-alpha-D-perosamine residues linked (1->3) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a methyl ester, a glycoside and a disaccharide derivative.	N/A
71581024	The molecule is a polyprenyl phospho oligosaccharide that consists of an alpha-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of a beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-).	N/A
6992567	The molecule is a dipeptide composed of L-glutamic acid and L-valine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-valine.	N/A
16204067	The molecule is an aromatic ether in which the ether functionality links a 2,3-dihydroxy-5-methylphenyl group with a 5-methyl-2,6-dihydroxy phenyl group. Fungal metabolite isolated inter alia from Aspergillus spp. It has a role as a mycotoxin and a metabolite. It is a member of catechols and an aromatic ether.	N/A
10367180	The molecule is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1, 3, 5 and 7, an oxo group at position 9 and prenyl groups at positions 2 and 8. Isolated from the stems of Cratoxylum cochinchinense, it exhibits antioxidant, antimicrobial and antitumour activities. It has a role as an antineoplastic agent, an antimicrobial agent, an antioxidant and a plant metabolite. It is a member of xanthones and a member of phenols.	N/A
5460360	The molecule is a 6-oxo monocarboxylic acid anion that is the conjugate base of 5,6-dihydroshikimic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a shikimate. It is a conjugate base of a 5,6-dihydroshikimic acid.	N/A
66883654	The molecule is a member of the class of pyrroles that is 2-ethyl-1H-pyrrole which is substituted at positions 1 and 3 by 4-(methoxy(ethoxy)ethoxy)-2-methyl-5-sulfonylphenyl and carboxy groups, respectively. It is a member of pyrroles, a sulfone, a monocarboxylic acid, an aromatic ether and an aromatic ketone.	N/A
101611880	The molecule is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as dodecanoyl, hexadecanoyl and octadecanoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 46:0. It derives from a dodecanoic acid, a hexadecanoic acid and an octadecanoic acid.	N/A
439276	The molecule is an sn-glycerol 3-phosphate having unsubstituted hydroxy groups. It has a role as a human metabolite, a plant metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a glycerol 1-phosphate and a member of sn-glycerol 3-phosphates. It derives from a glycerol. It is a conjugate acid of a sn-glycerol 3-phosphate(2-). It is an enantiomer of a sn-glycerol 1-phosphate.	N/A
89101936	The molecule is a dihydroxydocosahexaenoic acid that is (4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14S- and 22-positions. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a secondary allylic alcohol, a dihydroxydocosahexaenoic acid and an omega-hydroxy fatty acid. It is a conjugate acid of a (4Z,8E,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoate. It is an enantiomer of a (4Z,8E,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid.	N/A
17913	The molecule is a carbon oxoacid that consists of cyclohepta-1,3,5-triene bearing two oxo substituents at positions 1 and 5 as well as two hydroxy substituents at positions 3 and 6. It is a carbon oxoacid and an organic hydroxy compound. It is a conjugate acid of a squarate and a hydrogensquarate(1-).	N/A
443198	The molecule is a member of the class of biitols that is erythritol carrying a single monophosphate substituent at position 4. It is a member of biitols and a monosaccharide phosphate. It derives from an erythritol. It is a conjugate acid of a 2-C-methyl-D-erythritol 4-phosphate(2-).	N/A
57431238	The molecule is a cationic cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a cyanine dye, a benzothiazolium ion and a quinolinium ion.	N/A
14019219	The molecule is a cyclic terpene that consists of (2E,6E,10E,14E)-alpha,alpha,alpha-trimethylgerulacene having two methyl substituents at positions 3 and 11 as well as two cis-double bonds at positions 2 and 10. It has a role as a bacterial metabolite. It is a cyclic terpene and an alpha,beta-unsaturated monocarboxylic acid. It derives from a hydride of a gerulene.	N/A
86289995	The molecule is a long-chain, trienoic fatty acid composed of 22-carbon chain with three double bonds at positions 10, 13 and 16 (the 10Z,13Z,16Z-geoisomer). It is a long-chain fatty acid and a trienoic fatty acid. It is a conjugate acid of a (10Z,13Z,16Z)-docosatrienoate.	N/A
297	The molecule is the simplest alkane, comprising a single carbon atom. It has a role as a non-polar solvent and a refrigerant. It is an alkane and a one-carbon compound.	N/A
11256664	The molecule is a quinoline-based antibiotic which is used for the treatment of urinary tract infections and cystitis. It has a role as an antibacterial drug and a DNA synthesis inhibitor. It is a member of quinolines, a monocarboxylic acid, a member of benzenes and a secondary carboxamide.	N/A
91828203	The molecule is a member of the class of piperidines that is N-phenylpiperidine in which the phenyl group is substituted at the para position by a (pyridin-3-yl)methyl group and at the nitrogen atom by a (2-methylsulfonyl)ethyl group. It is a member of piperidines, a sulfonamide, a member of pyridines and a tertiary amino compound.	N/A
71312006	The molecule is a hydrochloride that is the monohydrate form of anhydrous sunitinib. It has a role as an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and a vascular endothelial growth factor receptor antagonist. It contains a sufitinib(1+).	N/A
49831756	The molecule is 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. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and a secondary alcohol.	N/A
363863	The molecule is an organic heteropentacyclic compound 7,11b-dihydroindeno[2,1-c]chromene carrying a hydroxy substituent at position 6 and a methoxy group at position 9. It is found in the seeds of Phaseolus vulgaris (French bean) and in the stems of Erythrina subumbrans. It has a role as a plant metabolite. It is an organic heteropentacyclic compound, an oxacycle and a member of phenols.	N/A
12976	The molecule is a member of the class of ureas that is urea substituted by a methoxycarbonyl group at position 1. It has a role as a metabolite. It is a carbamate ester and a member of ureas. It derives from a carbamic acid.	N/A
6115	The molecule is an amino compound that consists of benzene bearing a single amino substituent. The parent of the class of anilines. It has a role as a genotoxin, a xenobiotic and a mouse metabolite. It is a conjugate base of an anilinium.	N/A
131801203	The molecule is a fatty acyl-CoA(4) arising from deprotonation of phosphate and diphosphate functions of (15Z)-12-oxophyto-10,15-dienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (15Z)-12-oxophyto-10,15-dienoyl-CoA.	N/A
28523	The molecule is a steroid saponin that consists of 3alpha,22-dihydroxyfurostan-3,26-diol attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl residue at position 26 via a glycosidic linkage. Isolated from Brunfelsia grandiflora, it exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It is a steroid saponin, a tetrasaccharide derivative, a furostanoid and a 3alpha-hydroxy steroid.	N/A
18625119	The molecule is a 2,3-trans-enanoate that is the conjugate base of (2E)-dec-2-enoic acid. It is a conjugate base of a (2E)-dec-2-enoic acid.	N/A
86289674	The molecule is a 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) arising from deprotonation of all three free phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4'-phosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4'-phosphate).	N/A
91972280	The molecule is an organophosphate oxoanion arising from deprotonation of the carboxy and phosphate groups of archaeal dolichyl N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-beta-D-glucosaminyl phosphate; major species at pH 7.3. Dolichol used by archaea is is generally much shorter (C55-C60) than that used by eukaryotes and may have additional saturation positions in the chain. It derives from an archaeal dolichol.	N/A
11966221	The molecule is a hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-2-hydroxy-2-phenylpropanoic acid. It is a conjugate acid of a (S)-2-hydroxy-2-phenylpropanoyl-CoA(4-).	N/A
440121	The molecule is an L-lysine derivative that is the N(6)-methyl derivative of L-lysine. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a N(6)-methyl-L-lysinium(1+).	N/A
70788983	The molecule is a peptide cation obtained by protonation of the two primary amino groups of pasireotide. It is a conjugate acid of a pasireotide.	N/A
86289268	The molecule is an octadecadienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z)-hexadecadienoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-) and an octadecadienoyl-CoA(4-). It is a conjugate base of a (2E,9Z)-hexadecadienoyl-CoA.	N/A
91846148	The molecule is a trisaccharide consisting of two beta-D-galactopyranose residues and a D-ribitol residue joined in sequence by (1->6) and (1->3) glycosidic bonds. It has a role as a hapten. It derives from a beta-D-Galp-(1->6)-beta-D-Galp and a ribitol.	N/A
5281396	The molecule is a meroterpenoid that is 3a,4,5,9a,9b-pentahydro-1H-oxepino[4,5-c]furan-2(3H)-one which is substituted at positions 3, 6, 6, and 9a by methyl groups and at position 9 by a (2E)-1-hydroxy-3-[(3S,4S)-3,4-dimethyl-5-oxo-7,8-dihydro-1H-2-benzofuran-3-yl]prop-2-en-1-yl group. It is produced by the marine sponge Acanthodendrilla sp. It has a role as a metabolite. It is a meroterpenoid, a gamma-lactone, an oxacycle, a cyclic ketone, a member of 1-benzofurans and a secondary alcohol.	N/A
98192	The molecule is the methyl ester of N-(2-naphthyl)benzamide, a derivative of benzamide having a 2-naphthyl substituent on nitrogen and a methyl ester at C-1. It is a member of naphthalenes, a methyl ester and a N-(2-naphthyl)carboxamide. It derives from a N-(2-naphthyl)benzamide.	N/A
46878578	The molecule is trianion of xanthosine 5'-triphosphate arising from deprotonation of three of the four triphosphate OH groups; major species at pH 7.3. It is a conjugate base of a XTP.	N/A
71581112	The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA.	N/A
5280625	The molecule is a muconic semialdehyde having amino and oxo substituents at positions 2 and 5 respectively. It has a role as a mouse metabolite. It is a muconic semialdehyde and an alpha-amino acid. It derives from a (2Z,4E)-hexa-2,4-dienoic acid. It is a conjugate acid of a 2-aminomuconate 6-semialdehyde.	N/A
146014737	The molecule is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of noribogaine. It is a conjugate acid of a noribogaine.	N/A
65105	The molecule is a L-leucine derivative that is the methyl ester of L-leucine. It is a methyl ester and a L-leucine derivative.	N/A
71807	The molecule is a penicillin compound having a 6beta-[(2R)-2-(2,4-dichlorophenyl)acetamido] side-chain. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a dicloxacillin(1-).	N/A
5610	The molecule is a phenol that is tyramine in which the pro-R hydrogen of the phenolic hydroxy group is substituted by an ethyl group. It has a role as a metabolite. It is a member of phenols and a primary amino compound. It derives from a tyramine.	N/A
165491	The molecule is a nicotinic acid dinucleotide. It is a conjugate acid of a deamido-NAD(2-). It is a tautomer of a deamido-NAD zwitterion.	N/A
5283850	The molecule is a trihydroxy-5beta-cholanic acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3, 7 and 12 (the 3alpha,7alpha,12beta stereoisomer). It has a role as a human blood serum metabolite. It is a conjugate acid of a 1beta-hydroxydeoxycholate.	N/A
71581159	The molecule is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontapentaenoyl-CoA.	N/A
193349	The molecule is a member of the class of bipyridines that is 2,2'-bipyridine-3,6-dione carrying additional amino and hydroxy substituents at positions 4 and 9 respectively. It has a role as a bacterial metabolite. It is a member of bipyridines, a monohydroxypyridine, an aromatic amine and a secondary amino compound.	N/A
71464639	The molecule is a tripeptide composed of L-leucine, L-valine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-valine and a L-aspartic acid.	N/A
443356	The molecule is a monoterpenoid indole alkaloid with formula C22H26N2O3, isolated from several plant species including Rhazya stricta, Tabernaemontana dichotoma and Aspidosperma pyricollum. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a methyl ester, an organic heteropentacyclic compound, an aromatic ether and an alkaloid ester. It is a conjugate base of a 16-methoxytabersoninium.	N/A
13190	The molecule is an alkene that is undecane containing one double bond located at position 1. It has a role as a human metabolite. It derives from a hydride of an undecane.	N/A
126843486	The molecule is a steroidal acyl-CoA(4-) that is the tetraanion of 3,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a steroidal acyl-CoA(4-) and a 3-oxo bile acid CoA thioester(4-). It is a conjugate base of a 3,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl-CoA.	N/A
45479628	The molecule is an organosulfate oxoanion obtained by deprotonation of the sulfo group of Renilla luciferin. It is a conjugate base of a Renilla luciferin.	N/A
86289774	The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 8-hydroxyoctanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from an 8-hydroxyoctanoic acid. It is a conjugate acid of an oscr#14(1-).	N/A
131801234	The molecule is a 2,2'-lysobisphosphatidate obtained by deprotonation of the phosphate OH group of (S,S)-bis-(3-oleoylglycero)-1-phosphate; major species at pH 7.3. It is a conjugate base of a (S,S)-bis-(3-oleoylglycero)-1-phosphate.	N/A
132282140	The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#17-CoA; major species at pH 7.3. It is a conjugate base of an oscr#17-CoA.	N/A
86289229	The molecule is a 2,3-diacyl-sn-glycerol in which both the 2- and 3-acyl groups are specified as hexanoyl. It is a 2,3-diacyl-sn-glycerol and a dihexanoylglycerol. It is an enantiomer of a 1,2-dihydroxyhexanoyl-sn-glycerol.	N/A
14982	The molecule is a tricarboxylic acid that is the 3-O-beta-malyl derivative of soyasapogenol A. It is a tricarboxylic acid and a hexacyclic triterpenoid. It derives from a soyasapogenol A. It is a conjugate acid of a glycyrrhizinate(3-).	N/A
25112180	The molecule is an indole alkaloid with formula C22H24N2O5, isolated from several Tabernaemontana species. It is a monoterpenoid indole alkaloid, a methyl ester, an organic heterohexacyclic compound, an aromatic ether, a member of phenols and a tertiary amino compound.	N/A
68352	The molecule is an oxaspiro compound that is 1-oxaspiro[4.5]deca-6,9-diene-2,8-dione. It has a role as a plant metabolite. It is an oxaspiro compound, a gamma-lactone and a cyclic acetal.	N/A
231285	The molecule is an N-acylurea that is urea in which one of the hydrogens has been replaced by a 3,5-dimethylhexanoyl group.	N/A
70678867	The molecule is a branched amino trisaccharide consisting of N-acetyl-alpha-D-galactosamine having a beta-D-galactosyl residue attached at the 3-position and an alpha-N-acetylneuraminosyl residue attached at the 6-position. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.	N/A
4543	The molecule is an organic tricyclic compound that is 10,11-dihydro-5H-dibenzo[a,d][7]annulene substituted by a 3-(methylamino)propylidene group at position 5. It has a role as an adrenergic uptake inhibitor, an antidepressant, an environmental contaminant, a xenobiotic and a tropomyosin-related kinase B receptor agonist. It is a tertiary amine and an organic tricyclic compound. It derives from a hydride of a dibenzo[a,d][7]annulene.	N/A
145343771	The molecule is a tripeptide consisting of N-(indol-3-ylacetyl), L-lysyl and N-(2-oxopyrrolidin-1-yl)alanine residues joined in sequence. It is a potent, cell permeable and selective inhibitor of the deacetylase SIRT1. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a tripeptide, a member of indoles, a pyrrolidinone and a member of pyrrolidin-2-ones.	N/A
10635	The molecule is an androstanoid that is (5alpha)-androst-3-en-17beta-ol carrying an additional oxo substituent at position 17. It is a 17beta-hydroxy steroid, an androstanoid, a 3-oxo-5alpha-steroid and a 17beta-hydroxy-17alpha-polyprenyl-3-oxo steroid.	N/A
56927840	The molecule is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by an octadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.	N/A
164739	The molecule is a catecholamine in which C-1 of the aminoethyl side-chain is hydroxy-substituted and the 2-position on the benzene ring is S-configured. It has a role as a human xenobiotic metabolite.	N/A
118797957	The molecule is an L-asparagine derivative that is the ester obtained by formal condensation of the alpha-carboxy group of L-asparagine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-asparagine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.	N/A
4183249	The molecule is an acyl monophosphate(2-) that is the dianion of acetyl dihydrogen phosphate arising from deprotonation of both OH groups of the phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate base of an acetyl dihydrogen phosphate. It is a conjugate acid of an acetyl phosphate(3-).	N/A
3350112	The molecule is a benzocycloheptapyridine that is 9,10-dihydro-4H-benzo[5,6]cyclohepta[1,2-b]pyridine which is substituted at positions 1, 4, and 9 by pyridin-4-ylmethyl, methyl, and chlorine, respectively. It is used for the prevention and treatment of thromboembolic diseases. It has a role as an anticoagulant and an EC 3.4.21.6 (coagulation factor Xa) inhibitor. It is a benzocycloheptapyridine, an organochlorine compound, a pyridine alkaloid and a secondary carboxamide.	N/A
70678595	The molecule is an inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0)(2-).	N/A
119058181	The molecule is a HETrE that is (5Z,8Z,11Z)-icosatrienoic acid substituted at position 15 by a hydroxy group. It has a role as a human xenobiotic metabolite. It is a HETrE and a secondary allylic alcohol. It derives from a (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of a 15-HETrE(1-).	N/A
75606	The molecule is a member of the class of acetamides that is the N-formyl derivative of glycine. It has a role as a metabolite. It is a member of acetamides and a N-acylglycine. It derives from a glycine.	N/A
86289232	The molecule is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of 4-hydroxy-D-lysine: major species at pH 7.3. It is a conjugate acid of a 4-hydroxy-D-lysine.	N/A
3748644	The molecule is a dicarboxylic acid monoanion resulting from selective deprotonation of the 1-carboxy group of malonic acid. It has a role as a human metabolite. It is a conjugate base of a malonic acid. It is a conjugate acid of a malonate(2-).	N/A
135398593	The molecule is a purine 2'-deoxyribonucleoside having inosine as the nucleobase. It has a role as a metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from an inosine.	N/A
71627198	The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-acyl-2-oleoyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate.	N/A
132282453	The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#23, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#23.	N/A
46906086	The molecule is an amino trisaccharide consisting of N-acetyl-D-galactosamine at the reducing end having an alpha-L-fucosyl residue attached at the 3-position and a beta-D-galactosyl residue attached at the 2-position. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.	N/A
71581223	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid. It is a conjugate acid of a (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-CoA(4-).	N/A
165007	The molecule is a ketooctose derivative that is D-glycero-D-altro-octulose carrying a single phosphate substituent at position 8. It has a role as a mouse metabolite. It is a ketooctose derivative and a ketose phosphate.	N/A
54586126	The molecule is a triterpenoid saponin that is 3,16,28-trihydroxyolean-12-en-22-oic acid attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a pentacyclic triterpenoid, a carboxylic ester, a tetrasaccharide derivative and a triterpenoid saponin. It derives from a hydride of an oleanane.	N/A
49852289	The molecule is a L-serine derivative that is L-serine having an N-acetyl-D-glucosamine-1-phosphate group attached at the O-3 position. It is a L-serine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of an O-(N-acetylglucosamine-1-phosphoryl)-L-serine(1-).	N/A
132472323	The molecule is a docosanoid that is (15E,19Z)-docosa-8,10,12,14,19-pentaenoic acid carrying three hydroxy substituents at positions 7, 16 and 17 (the 7S,8,17S-stereoisomer). An intermediate of specialised proresolving mediators It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a docosanoid, a hydroxy polyunsaturated fatty acid and a long-chain fatty acid. It is a conjugate acid of a (7S,8,17S)-trihydroxy-(15E,19Z)-docosa-8,10,12,14,19-pentaenoate.	N/A
123953	The molecule is a nicotinic acid dinucleotide. It is a conjugate acid of a nicotinate(3-) and a nicotinate(2-).	N/A
139600843	The molecule is a carbohydrate acid derivative anion resulting from the deprotonation of the carboxy group of alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc. The major species at pH 7.3. It is a conjugate base of an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-	N/A
91850668	The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-lactose and a N-acetyl-beta-D-glucosamine.	N/A
51040899	The molecule is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 4' and prenyl groups at positions 6, 8 and 3'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor.	N/A
44260124	The molecule is a sphingomyelin 38:1 obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of hexadecasphingosine-1-phosphocholine. It has a role as a Papio hamadryas metabolite. It derives from a hexadecasphing-4-enine and an icosanoic acid.	N/A
50909879	The molecule is a tetrasaccharide derivative comprising alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol phosphorylated at position 5 of ribitol. It has a role as a hapten. It is an alditol 5-phosphate and a tetrasaccharide derivative. It derives from a ribitol.	N/A
10393333	The molecule is a papulacandin that is papulacandin A in which the (2E,4E)-deca-2,4-dienoyl chain at the O-(6') position is replaced by a (2E,4E)-8-methyldeca-2,4-dienoyl chain. It is a carbohydrate-containing antibiotic from the deuteromycetous fungus Papularia sphaerosperma which shows potent antifungal activity against Candida albicans. It has a role as an antifungal agent and a metabolite. It is a papulacandin, a disaccharide derivative and an organic heterotricyclic compound. It derives from an alpha-lactose.	N/A
592814	The molecule is a dihydroxy-1,3,5-triazine that is 1,3,5-triazine-2,4-diol substituted by a cyclopropylamino group at position 6. It is metabolite of the herbicide alachlor. It has a role as a marine xenobiotic metabolite. It is a dihydroxy-1,3,5-triazine and a monoamino-1,3,5-triazine.	N/A
6437	The molecule is a 3beta-hydroxy steroid, a 5beta-hydroxy steroid, an 11alpha-hydroxy steroid and a 14beta-hydroxy steroid. It derives from a hydride of a 5beta-cardanolide.	N/A
121596240	The molecule is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA.	N/A
10944473	The molecule is a member of the class of furofurans that is tetrahydrofuro[3,4-c]furan-2,5-dione substituted at positions 3 and 4 by pentyl and oxo groups respectively (the 3R,3aR,4S,4aS-stereoisomer). It has a role as a fungal metabolite. It is a furofuran and a gamma-lactone.	N/A
6439889	The molecule is a fatty acid methyl ester of gamma-linolenic acid. It has been isolated from Neolitsea daibuensis. It has a role as a plant metabolite. It derives from a gamma-linolenic acid.	N/A
72193767	The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,8Z,11Z,14Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,8Z,11Z,14Z)-icosatetraenoyl-CoA.	N/A
70680267	The molecule is an organic heterohexacyclic compound that is (25S)-5alpha-cholest-7-ene-3alpha,16alpha-dione in which the 7alpha hydrogen is replaced by a (2R,5R,8S,8aR)-8-ethyl-5-{[(2S,3R,4R,5S,6S)-4-ethenyl-5,6-dimethyl-3,4,5,6-tetrahydronaphtho[1,2,3-cd]pyrano[2,3-f]pyrrol-2-yl]methyl}amino group. An anti-HIV-1 compound. It has a role as an anti-HIV-1 agent. It is a diketone, an organic heterohexacyclic compound, a tertiary amino compound, an olefinic compound and an oxacycle.	N/A
10205431	The molecule is a member of the class of chromenes that is 2H-chromene substituted by geminal methyl groups at position 2, a hydroxy group at position 4, a 2-methylbutanoyl group at position 5, a hydroxy group at position 6 and a propanoyl group at position 8. Isolated from the leaves of Mallotus apelta, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of chromenes, an aromatic ketone and a polyphenol.	N/A
124202377	The molecule is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the glutamyl amino group of 2-(glutathion-S-yl)-1,4-hydroquinone; major species at pH 7.3. It is a conjugate base of a 2-(glutathion-S-yl)-1,4-hydroquinone.	N/A
134692071	The molecule is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is hexadecanoyl. A constituent of natural ganglioside GM2. It has a role as an antigen. It is a sialotriaosylceramide and a N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine. It is a conjugate acid of a ganglioside GM2 (16:0) (1-).	N/A
91972225	The molecule is a C78 alpha-mycolate having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid.	N/A
77797	The molecule is a perfluorinated compound that is dodecylsulfamic acid in which all 12 hydroxy groups are replaced by fluorine atoms. It has a role as a persistent organic pollutant and a xenobiotic. It is a sulfonamide and a perfluorinated compound. It derives from a dodecylsulfamic acid.	N/A
49852370	The molecule is an amino trisaccharide consisting of alpha-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-galactopyranose and D-galactopyranose residues joined in sequence by (1->3) and (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a D-Galp-(1->3)-beta-D-GalpNAc and an alpha-D-Galp-(1->3)-beta-D-GalpNAc.	N/A
6604385	The molecule is a 1-(2,4-dichlorophenyl)-2-(4-chlorobenzyl)-4-(2,4-dichlorophenyl)imidazole that is the (R)-enantiomer of isoconazole. It is a conjugate base of a (R)-isoconazole(1+). It is an enantiomer of a (S)-isoconazole.	N/A
11058078	The molecule is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylmannose derivative.	N/A
20849025	The molecule is a monocarboxylic acid anion that is the conjugate base of N-isovalerylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human urinary metabolite. It is a N-acylglycinate and a monocarboxylic acid anion. It is a conjugate base of a N-isovalerylglycine.	N/A
10455148	The molecule is a glutathione conjugate in which the thiol hydrogen of glutathione has been replaced by a [(S)-(1,2-dicarboxyethyl)-(methylsulfanyl)ethyl]thio group. It has a role as a metabolite. It is a glutathione conjugate and a dithiothioacetic acid. It is a conjugate acid of a S-[(S)-(1,2-dicarboxyethyl)-(methylsulfanyl)ethyl]glutathione(1-).	N/A
124693	The molecule is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which three of the ring hydrogens are replaced by 2-(2-aminoethyl)amino groups. It has a role as a metabolite. It is a member of 1,4-benzoquinones, a diamine and a primary amino compound.	N/A
6603933	The molecule is a D-alpha-amino acid compound having methylselanylmethyl as the side-chain. It has a role as an antineoplastic agent. It is a D-alpha-amino acid and a selenoamino acid. It derives from a D-methionine. It is a conjugate base of a Se-methyl-D-selenocysteinium. It is a conjugate acid of a Se-methyl-D-selenocysteinate. It is an enantiomer of a Se-methyl-L-selenocysteine.	N/A
5362457	The molecule is a tetracyclic morphinane alkaloid that is morphinone in which the enone double bond has been reduced to a single bond, the hydrogen at position 14 has been replaced by a benzyloxy group and the methyl group attached to the nitrogen has been replaced by a sec-pentyl group. An intermediate in the biosynthesis of narcotic analgesics such as morphine and codeine. It has a role as a metabolite and an anti-HBV agent. It is a tetracyclic morphinane alkaloid and a benzyl ether. It derives from a morphinone. It is a conjugate base of a salutaridinium(1+).	N/A
135398735	The molecule is a member of the class of rifamycins that is rifamycin itself in which the hydroxy hydrogen at position 21 has been replaced by a methyl group. It is a member of rifamycins, a N-iminopiperazine, a N-methylpiperazine, a cyclic ketal, a hydrazone, a semisynthetic derivative and a carboxylic ester. It derives from a rifampicin. It is a tautomer of a 21-methylrifampicin zwitterion.	N/A
70678659	The molecule is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-2 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0).	N/A
176155	The molecule is a member of the class of imidazoles carrying pyridin-4-yl, 4-fluorophenyl and 4-(methylsulfinyl)phenyl substituents at positions 2, 4 and 5 respectively. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a member of imidazoles, a member of pyridines, an organofluorine compound and a sulfoxide.	N/A
129626675	The molecule is a nucleotide-alditol having cytosine as the nucleobase and D-ribose as the alditol portion. It is a conjugate acid of a CDP-D-ribose(2-).	N/A
49852452	The molecule is the organosulfate oxoanion formed by deprotonation of the sulfo groups in 6-O-sulfo-beta-D-glucosyl-(1->3)-[6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine. It is a conjugate base of a 6-O-sulfo-beta-D-glucosyl-(1->3)-[6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine.	N/A
92136151	The molecule is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-epi-7,8-dihydro-2-oxabicyclo[3.2.1]oct-3-enoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-epi-7,8-dihydro-2-oxabicyclo[3.2.1]oct-3-enoyl-CoA.	N/A
91861847	The molecule is a branched trisaccharide that is beta-D-Galp-(1->3)-beta-D-Galp in which the hydroxy group at position 2 of the central galactose residue has been converted to the corresponding alpha-L-fucoside. It is a trisaccharide and an alpha-L-fucoside. It derives from a beta-D-Galp-(1->3)-beta-D-Galp.	N/A
95715	The molecule is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which two of the ring hydrogens are replaced by aziridin-1-yl groups. It has a role as an alkylating agent and an antineoplastic agent. It is a member of aziridines and a member of 1,4-benzoquinones.	N/A
439886	The molecule is a 6-hydroxynicotine. It derives from a (R)-nicotine. It is a conjugate base of a (R)-6-hydroxynicotinium(1+). It is an enantiomer of a (S)-6-hydroxynicotine.	N/A
6917864	The molecule is an artemisinin derivative in which the lactone of (+)-artemisinin has been converted into the corresponding lactol 2-carboxyethyl ester. It is an artemisinin derivative, a cyclic ether, a lactol and a dicarboxylic acid monoester. It derives from a (+)-artemisinin.	N/A
24798742	The molecule is an imidazopyridine that is 1H-imidazo[4,5-b][1,3]diazepin-5-amine which is substituted on the nitrogen at position 1 by a 6-chloro-1H-pyrazin-2-yl group. It is a potent, cell-permeable, metabolically stable and selective inhibitor of the deacetylase SIRT1. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is an imidazopyridine, an organochlorine compound, a member of pyrazines and an aromatic amine.	N/A
56601654	The molecule is a triterpenoid saponin that is 28-O-acetyl-13,28-epoxyoleanane-3,16-diol attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a cyclic ether, an acetate ester, a hexacyclic triterpenoid, a tetrasaccharide derivative, a triterpenoid saponin and a secondary alcohol. It derives from a hydride of an oleanane.	N/A
5284466	The molecule is tin dichloride with in which the tin atom is cationically bound to two chlorine atoms. It has a role as a catalyst. It is a tin halide and an inorganic chloride.	N/A
6426909	The molecule is an organic heteropentacyclic compound that is coronaridine in which the hydrogen of the indole moiety that is para- to the indole nitrogen has been replaced by a methyl group. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a methyl ester and an alkaloid ester. It derives from a (-)-coronaridine.	N/A
22035237	The molecule is a butenolide that is furan-2(3H)-one substituted by a 3,4-dihydroxybenzylidene group at position 3 and a 3,4-dihydroxyphenyl group at position 5 (the 2Z stereoisomer). It is isolated from the fermentation broth of the fungal strain Rhizoctonia solani F23372 and has been found to possess significant tyrosine kinase inhibitory potential. It also inhibits the growth of A431 human epidermoid carcinoma and MKN-7 human stomach cancer cell lines. It has a role as a metabolite, a tyrosine kinase inhibitor and an antimicrobial agent. It is a butenolide and a polyphenol.	N/A
25201390	The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl); major species at pH 7.3. It is a conjugate base of a 1,2-dipalmitoyl-sn-glycero-3-phosphate.	N/A
8501	The molecule is an acyl chloride consisting of tetrachlorobenzene having a chloroacetyl group at the 4-position. It is an acyl chloride and a member of monochlorobenzenes. It derives from a tetrachlorobenzene.	N/A
126843490	The molecule is a steroidal acyl-CoA(4-) that is the tetraanion of 3-oxodeoxycholoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a steroidal acyl-CoA(4-) and a 3-oxo bile acid CoA thioester(4-). It is a conjugate base of a 3-oxodeoxycholoyl-CoA.	N/A
91859343	The molecule is a branched amino pentasaccharide consisting of the linear trisaccharide alpha-N-glycoloylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-galactosamine having alpha-D-galactosyl and N-acetyl-beta-D-glucosaminyl residues attached at the 3- and 6-positions respectively.	N/A
5283159	The molecule is an oxoicosatetraenoic acid having a 5-oxo group; and (6E)-, (8Z)-, (11Z)- and (14Z)-double bonds. It has a role as a human metabolite. It derives from an icosa-6,8,11,14-tetraenoic acid. It is a conjugate acid of a 5-oxo-ETE(1-).	N/A
14213975	The molecule is a member of the class of pyranoxanthones that is 2H,12H-pyrano[2,3-a]xanthen-12-one substituted by a 2,4-dimethyl-3-phenylbut-1-en-3-yl group at position 6, two methyl groups at position 8 and a dimethylallyl group at position 4. Isolated from Garcinia lancilimba, it exhibits inhibitory effects on human cancer cell line. It has a role as a metabolite and an antineoplastic agent.	N/A
17754024	The molecule is a 2,3-dihydro-3-hydroxyanthranilic acid in which both stereocentres have R-configuration. It is an enantiomer of a (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid. It is a tautomer of a (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion.	N/A
44602409	The molecule is the methanesulfonate salt of the hydrated form of liztenamide. Used for the treatment of hypertension. It has a role as an antihypertensive agent and a vasodilator agent. It contains a liztenamide (anhydrous).	N/A
10176229	The molecule is a beta-diketone and an aromatic ketone. It has a role as an anticonvulsant, a cardioprotective agent, an EC 1.14.11.1 (prostaglandin-E2 9-reductase) inhibitor, an EC 1.14.14.14 (aromatase) inhibitor, an EC 2.5.1.20 (glutathione transferase) inhibitor, an EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor and a neuroprotective agent.	N/A
196730	The molecule is 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. It is a tetracenomycin, a hydroxy monocarboxylic acid and a member of phenols. It is a conjugate acid of a tetracenomycin D3(1-).	N/A
40469168	The molecule is a carbohydrate acid derivative anion that is the conjugate base of baicalin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a baicalin.	N/A
447213	The molecule is a phenylethylamine that is ethanolamine having a phenyl substituent at the 1-position (the S-enantiomer). It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a phenylethylamine, an aralkylamino compound and a primary amino compound. It is a conjugate base of a (S)-phenylethanaminium.	N/A
654	The molecule is a phosphate ester that is the diethyl ester of phosphoric acid. It has a role as an insect attractant.	N/A
78319901	The molecule is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by (3,5-dimethylmorpholin-4-yl)nitrilo and 2-(cyclopropylmethoxy)pyrazol-3-yl groups, respectively. An inhibitor of FLT3 and AXL tyrosine kinase receptors (IC50 = 0.73 nM and 0.48 nM, respectively). Approved by the FDA for the treatment of acute myeloid leukemia in patients who have a FLT3 gene mutation. It has a role as an apoptosis inducer, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a member of quinazolines, a member of morpholines, a member of pyrazoles, an aromatic ether, a member of cyclopropanes and a tertiary amino compound.	N/A
70679179	The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.	N/A
71581143	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z,18Z,21Z,24Z)-triacontatetraenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (15Z,18Z,21Z,24Z)-triacontatetraenoic acid. It is a conjugate acid of a (15Z,18Z,21Z,24Z)-triacontatetraenoyl-CoA(4-).	N/A
21635054	The molecule is the conjugate acid of ecgonine methyl ester arising from protonation of the tertiary amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of an ecgonine methyl ester.	N/A
516951	The molecule is potassium phosphate with ratio K:P 1:1. It has a role as a fertilizer. It is a potassium salt and an inorganic phosphate. It contains a dihydrogenphosphate.	N/A
118797923	The molecule is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (8Z,11Z,14Z)-icosatrienoyl and hexadecanoyl respectively. It has a role as a human metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid and a hexadecanoic acid.	N/A
44244678	The molecule is a cardiolipin in which all four of the phosphatidyl acyl groups are specified as hexadecanoyl (pamitoyl). It has a role as a Mycoplasma genitalium metabolite. It derives from a hexadecanoic acid.	N/A
52951892	The molecule is a limonoid found in Azadirachta indica. It has a role as a plant metabolite. It is a delta-lactone, a cyclic terpene ketone, an enone, a member of furans, a limonoid, a tetracyclic triterpenoid, an acetate ester and a tertiary alcohol.	N/A
131708343	The molecule is an L-isoleucine derivative resulting from the formal condensation of the side-chain carboxy group of (3R)-jasmonyl acid with the amino group of L-isoleucine. It is a N-acyl-L-alpha-amino acid, a L-isoleucine derivative, a fatty amide and a secondary carboxamide. It derives from a (3R)-jasmonyl acid. It is a conjugate acid of a N-[(3R)-jasmonyl]-L-isoleucinate.	N/A
9832292	The molecule is a fumarate salt prepared from arformoterol by reaction of one molecule of fumaric acid for every two molecules of arformoterol. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It contains an arformoterol(1+). It is an enantiomer of a (S,S)-formoterol fumarate.	N/A
637568	The molecule is a maleate ester resulting from the formal condensation of both carboxy groups of maleic acid with methanol. It is commonly used as a dienophile for Diels-Alder-type cycloaddition reactions in organic synthesis. It is a maleate ester, a diester and a methyl ester. It derives from a methanol.	N/A
91825739	The molecule is a 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-hydroxydecanoyl-CoA. It is a 3-hydroxy fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxydecanoyl-CoA.	N/A
6928499	The molecule is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-phenylalanine, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetyl-L-phenylalanine. It is an enantiomer of a N-acetyl-D-phenylalaninate.	N/A
52931145	The molecule is a N-acylsphingosine-1-phosphocholine in which the ceramide N-acyl group is specified as (9Z)-hexadecenoyl. It has a role as a mouse metabolite. It derives from a palmitoleic acid.	N/A
86278053	The molecule is a quaternary ammonium ion that is (1R,1'R)-1,1'-dimethyl-1,1'-[1,3,4]oxadicyclo[2.2.1]heptane-2,5-diol in which the primary hydroxy group is converted to the corresponding 1-O-methyl-1H-benzo[de]isoquinolinium-7-ol by reaction of the tertiary amino group with 1-methyl-1H-benzo[de]isoquinoline-7-ol. It is a plant alkaloid isolated from several species of bulbocapnium. It has a role as a plant metabolite. It is a quaternary ammonium ion, an organic heteropentacyclic compound, a tertiary alcohol, an alkaloid and a cyclic acetal.	N/A
129320431	The molecule is a germacrane sesquiterpenoid derived from germacrane by dehydrogenation between the 1-10 and 4-5 positions as well as hydroxylation at position 6. It is a germacrane sesquiterpenoid and a secondary alcohol.	N/A
3378093	The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxylic acid and the anilino group of 4-methoxy-3-(4-methylpiperazin-1-yl)aniline. Selective 5-HT1B receptor antagonist (pKi = 8.2). Displays >60-fold selectivity over 5-HT1D, 5-HT1E, 5-HT1F, 5-HT1G, 5-HT2A and 5-HT2C receptors in radioligand binding and functional assays. Centrally active following oral administration in vivo. It is a N-alkylpiperazine, a N-arylpiperazine, a 1,2,4-oxadiazole and a member of benzamides. It is a conjug	N/A
5282161	The molecule is an anthocyanin cation consisting of cyanidin having a 6-O-(caffeoyl)-beta-D-glucosyl residue attached at the 3-hydroxy position and a 6-O-(caffeoyl)-beta-D-glucosyl residue attached at the 5-hydroxy position. It is an anthocyanin cation and a beta-D-glucoside. It derives from a trans-caffeic acid and a cyanidin cation.	N/A
70678630	The molecule is the alpha-amino-acid cation formed from carboxyspermidine by zwitterion formation between the carboxy and alpha-amino groups. It is a conjugate acid of a carboxyspermidine.	N/A
91828267	The molecule is an N-acylglycinate that is the conjugate base of N-hexacosanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-hexacosanoylglycine.	N/A
3406	The molecule is a member of the class of pyrazoles that is 1H-pyrazole substituted by a methyl group at position 3. It has a role as a Maillard reaction product.	N/A
5362065	The molecule is a cephalosporin compound having 7beta-2-(2-amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino- and 3-vinyl side groups. It is used (as the proxetil ester prodrug) for the treatment of acute otitis media, pharyngitis, and sinusitis. It has a role as an antibacterial drug. It is a cephalosporin, a ketoxime and a dicarboxylic acid.	N/A
132282507	The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#9, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#9.	N/A
24778485	The molecule is a 1-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin F2alpha with the 1-hydroxy group of glycerol. It has a role as a human metabolite. It is a 1-monoglyceride, a secondary allylic alcohol, a prostaglandins Falpha and a pentol. It derives from a prostaglandin F2alpha.	N/A
132282499	The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#38, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#38.	N/A
6992022	The molecule is a galacturonate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a beta-D-galacturonic acid.	N/A
146026592	The molecule is a 12 amino acid oligopeptide which is the ligand for the apelin receptor (also known as the APJ receptor). It exhibits hypotensive and neuroprotective effects, and may be a potential prognostic biomarker for acute ischemic stroke and multiple sclerosis. It has a role as an antihypertensive agent, a biomarker, an autophagy inhibitor, a neuroprotective agent and a human metabolite. It is a conjugate base of an apelin-12(3+).	N/A
9839519	The molecule is a carboxylic ester obtained by the formal condensation of the benzylic hydroxy group of trans-sinapyl alcohol with acetic acid. It is a metabolite of Arabidopsis thaliana. It has a role as a plant metabolite. It is a carboxylic ester, a member of phenols and a monomethoxybenzene. It derives from a trans-sinapyl alcohol.	N/A
5497105	The molecule is an organophosphate oxoanion that is the trianion obtained by removal of the three protons from the diphosphate group of 2-trans,6-trans,10-trans-geranylgeranyl diphosphate. It is a conjugate base of a 2-trans,6-trans,10-trans-geranylgeranyl diphosphate.	N/A
23656876	The molecule is an N-sulfonylurea that is N-[(3-methylphenyl)amino]pyridine-3-sulfonic acid in which the amino group has been condensed with the carboxy group of isopropylurea. A diuretic, it is used to treat hypertension and edema. It has a role as a diuretic and an antihypertensive agent. It is a N-sulfonylurea, an aminopyridine and a secondary amino compound. It is a conjugate acid of a torasemide(1-).	N/A
70678703	The molecule is a extended flavonoid that is 2,3,5a,10b-tetrahydro-5H-[1]benzofuro[3,2-b]furo[3,2-g]chromene substituted by a hydroxy group at position 8, methoxy groups at positions 5 and 10b, a prenyl group at position 11, a prop-1-en-2-yl group at position 2 and an oxo group at position 5. It has been isolated from the twigs of Morus nigra. It has a role as a metabolite and a plant metabolite. It is an extended flavonoid, an organic heterotetracyclic compound, a cyclic ketone and a polyphenol.	N/A
123131535	The molecule is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-hexahomomethionine; major species at pH 7.3. It is a hexahomomethionine zwitterion and a L-polyhomomethionine zwitterion. It is a tautomer of a L-hexahomomethionine.	N/A
23462646	The molecule is a monocarboxylic acid anion and a terminal acetylenic compound. It is a conjugate base of a 3-propynoic acid.	N/A
24778949	The molecule is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid and an oleic acid.	N/A
54692919	The molecule is a 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 6 prenyl units; major species at pH 7.3. It is a conjugate base of a 3,4-dihydroxy-5-all-trans-hexaprenylbenzoic acid.	N/A
25886395	The molecule is a thromboxane anion that is the conjugate base of thromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a thromboxane A2.	N/A
91825600	The molecule is zwitterionic form of N(5)-hydroxy-L-glutamine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a N(5)-hydroxy-L-glutamine.	N/A
122198259	The molecule is an icosanoid anion that is the conjugate base of (6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoic acid.	N/A
118796935	The molecule is an aminoglycoside phosphate that is validamine in which the hydroxy group at position 7 is replaced by a phosphonooxy group. It derives from a validamine. It is a conjugate acid of a validamine 7-phosphate(1-).	N/A
785072	The molecule is a nitrile that is acrylic acid in which the hydrogen at position 2 is replaced by a 2-nitrophenyl group. It is a nitrile, an alpha,beta-unsaturated monocarboxylic acid and a member of nitrobenzenes. It derives from an acrylic acid.	N/A
86289624	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-tetradecadienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate base of a (9Z,12Z)-tetradecadienoyl-CoA(4-).	N/A
45480652	The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 1-(5-phospho-beta-D-ribosyl)-5'-AMP; major species at pH 7.3. It is a conjugate base of a 1-(5-phospho-beta-D-ribosyl)-5'-AMP.	N/A
118796879	The molecule is a hydroxydocosahexaenoate that is the conjugate base of 14-HDoHE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 14-HDoHE.	N/A
442621	The molecule is a trimethoxyflavone that is quercetagetin methylated at positions 3, 6 and 4'. It has a role as a metabolite, an antineoplastic agent, an EC 1.1.1.21 (aldehyde reductase) inhibitor and an antioxidant. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a quercetagetin.	N/A
10236	The molecule is a ketone hydrate that is naphthalene-1,2-dione in which water has been added to the keto group at position 2. It is a naphthalenone and a ketone hydrate.	N/A
16062700	The molecule is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-galactopyranose and D-galactopyranose residues joined in sequence by (1->3) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from a beta-D-GalpNAc-(1->3)-D-Galp.	N/A
91972223	The molecule is 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. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]tetracosanoic acid.	N/A
152657	The molecule is a dialdehyde that is L-histidine in which the carboxy group has been reduced to the corresponding aldehyde. It has a role as a marine metabolite. It is a dialdehyde, a member of imidazoles and a non-proteinogenic L-alpha-amino acid. It derives from a L-histidine.	N/A
3033895	The molecule is a tertiary amine oxide in which the nitrogen is substituted by two methyl groups and a 3-{[2-(4-methoxyphenyl)-3-methylbut-2-en-1-ylidene]methyl}phenyl group. It is used for the prevention and treatment of thromboembolic diseases. It has a role as an anticoagulant and an EC 3.4.21.6 (coagulation factor Xa) inhibitor. It is a tertiary amine oxide and an aromatic ether.	N/A
56597213	The molecule is a dimethoxybenzene that is 2,6-dimethoxyphenol substituted by a 3-(4-hydroxy-3-methoxyphenyl)propyl group at position 3. It has been isolated from the stems of Combretum griffithii and has been shown to exhibit anticancer activity. It has a role as an antineoplastic agent and a plant metabolite. It is a dimethoxybenzene and a polyphenol.	N/A
102571770	The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 5-HPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 5-HPETE.	N/A
7084	The molecule is an organic cation that is phenothiazin-5-ium substituted by amino and methyl groups at positions 3 and 7 respectively. The chloride salt is the histological dye 'toluidine blue'.	N/A
122724	The molecule is a pentacyclic triterpenoid that is olean-12-ene substituted by a carboxy group at position 28, an alpha-hydroxy group at position 3 and oxo groups at positions 1 and 16. Isolated from the leaves of Acacia aulacocarpa, it exhibits inhibitory activity against Tie2 kinase (EC 2.7.10.1) as well as modest activity against a variety of cultured mammalian cells. It has a role as a metabolite and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid, an enone and a member of phenols. It derives from a hydride of an oleanane.	N/A
1136	The molecule is a member of the class of 1,3-thiazoles that is 4,5-dihydro-1,3-thiazole substituted by a 2-hydroxyethyl group at position 4. It has a role as a Saccharomyces cerevisiae metabolite. It is a member of 1,3-thiazoles and a primary alcohol. It derives from a hydride of a 4,5-dihydro-1,3-thiazole.	N/A
53356709	The molecule is a branched mannopentaose comprised of a linear tetrasaccharide unit of D-mannose residues linked sequentially alpha(1->3), alpha(1->6) and alpha(1->3), to the residue at the reducing end is also linked alpha(1->3) a fifth D-mannose residue.	N/A
129626681	The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of pyridinestrone-3-carboxylic acid. The major species at pH 7.3. It is a conjugate base of a pyridinestrone-3-carboxylic acid.	N/A
424	The molecule is an alpha-amino acid that is succinic acid bearing a single amino substituent at position 2. An intermediate in the formation of lysine. It has a role as a mammalian metabolite and a Caenorhabditis elegans metabolite. It is an amino dicarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a succinic acid. It is a conjugate acid of an aspartate(1-).	N/A
70698213	The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23R)-21,23-epoxylanosta-7,24-diene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tirucallane triterpenoid and a member of oxolanes.	N/A
91972198	The molecule is a lipid A where the free primary hydroxy group of lipid A has a branched decasaccharide attached. It is a member of lipid As and a dodecanoate ester. It is a conjugate acid of a galactosyl-(glucosyl)6-(heptosyl)3-(KDO)2-lipid A-bisphosphate(1	N/A
39800	The molecule is a 1,2-thiazole having a methyl substituent at the 4-position. It is a tautomer of a 4-methyl-1,2-thiazole 3-one.	N/A
5487785	The molecule is a methoxyisoflavone that is isoflavone substituted by methoxy groups at positions 6 and 7 and hydroxy groups at positions 5 and 4' respectively. It has a role as an antioxidant and a plant metabolite. It is a methoxyisoflavone and a member of 4'-hydroxyisoflavones. It derives from an isoflavone.	N/A
448825	The molecule is a 2,3-dihydro-3-hydroxyanthranilic acid in which the stereocentre attached to the amino group has S-configuration, whilst that attached to the hydroxy group has S-configuration. It is an enantiomer of a (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid. It is a tautomer of a (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion.	N/A
7058168	The molecule is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of UTP; major species present at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an UTP(3-).	N/A
90658768	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12R)-12-hydroxyoctadec-9-enoic acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12R)-12-hydroxyoctadec-9-enoyl-CoA(4-).	N/A
16722131	The molecule is a carboxylic ester that is the cyclopropanecarboxylate ester of 2-[(3,3-dichlorophenyl)amino]acetonitrile in which the nitrogen has been substituted by a 2-phenoxyphenyl group. It has a role as a pyrethroid ester acaricide, a pyrethroid ester insecticide and an agrochemical. It is an aromatic ether, a nitrile, an organochlorine compound and a cyclopropanecarboxylate ester. It derives from a 2-(4-phenoxyphenyl)-3,3-dichlorocyclopropanecarboxylic acid.	N/A
70698140	The molecule is a kaempferol O-glucoside that is kaempferol attached to a alpha-L-rhamnopyranosyl-(1->4)-beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a plant metabolite. It is an alpha-L-rhamnoside, a kaempferol O-glucoside and a dihydroxyflavone.	N/A
181976	The molecule is an adipic acid derivative having a 2-hydroxy substituent. It derives from an adipic acid. It is a conjugate acid of a 2-hydroxyadipate(2-).	N/A
5460269	The molecule is a (2R)-2-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of (R)-mandelic acid. It is a conjugate base of a (R)-mandelic acid. It is an enantiomer of a (S)-mandelate.	N/A
56927955	The molecule is a gamma-lactone that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 4, methyl groups at positions 3 and 5 and a prop-1-en-2-yl group at position 5. It has a role as a flavouring agent, a food additive and an anticonvulsant. It is a gamma-lactone and a tertiary alcohol.	N/A
439943	The molecule is an amino dicarboxylic acid that is alanine substituted at the alpha-nitrogen by a 2-carboxyethyl group. It has a role as a human metabolite. It is an amino dicarboxylic acid and a non-proteinogenic amino acid derivative. It derives from an alanine. It is a conjugate acid of a N-(2-carboxylatylethyl)-alpha-alaninate.	N/A
91861950	The molecule is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranose and D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. It is a N-acyl-hexosamine, an amino disaccharide and a member of acetamides. It derives from a D-galactopyranose and a D-tyrosine.	N/A
9543333	The molecule is an omega carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of adipic acid. It has a role as a mouse metabolite. It derives from an adipic acid. It is a conjugate acid of an adipoyl-CoA(5-).	N/A
25002956	The molecule is a C-glycosyl compound that is 5',7-dimethoxy-4'-hydroxyflavone attached to a beta-D-glucopyranosyl residue at position 6 via a C-glycosidic linkage. It has been isolated from the leaves of Olea europaea. It has a role as a plant metabolite. It is a C-glycosyl compound, a dihydroxyflavone, a dimethoxyflavone and a monosaccharide derivative. It derives from a 5',7-dimethoxy-4'-hydroxyflavone.	N/A
125	The molecule is a phenol substituted at position 4 by a hydroxymethyl group. It has a role as a human urinary metabolite.	N/A
6440615	The molecule is a polyunsaturated fatty amide obtained by the formal condensation of 2-methylpropanamine with (2E,4E,8E,10E,14E)-hexadeca-2,4,8,10,14-pentaenoic acid. Isolated from Zanthoxylum piperitum, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase. It has a role as an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor and a plant metabolite. It is a polyunsaturated fatty amide and a secondary carboxamide. It derives from a 2-methylpropanamine.	N/A
21676217	The molecule is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5 and 4', a 2-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl residue at position 7 and a hydroxymethyl group at position 2' respectively. It has been isolated from Crotalaria lachnophora. It has a role as a plant metabolite. It is a disaccharide derivative, a hydroxyisoflavone and a glycosyloxyisoflavone.	N/A
49852321	The molecule is a carbohydrate acid anion that is the conjugate base of 2-dehydro-3-deoxy-D-fuconic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 2-dehydro-3-deoxy-D-fuconic acid.	N/A
14452912	The molecule is an ultra-long-chain primary fatty alcohol that is heptacosan-1-ol substituted by a methyl group at position 26. It derives from a heptacosan-1-ol. It derives from a hydride of a heptacosane.	N/A
91851695	The molecule is a linear mannotriose in which three D-mannose residues are linked in sequence (1->3) and (1->2). It has a role as an epitope.	N/A
754	The molecule is a member of the class of glycerol phosphates that is glycerol carrying a single monophosphate substituent at position 3. It has a role as a bacterial metabolite. It derives from a glycerol. It is a conjugate acid of a glycerol 3-phosphate(2-).	N/A
446156	The molecule is a dihydroxy monocarboxylic acid that is (3R,5E)-5-[(2R)-2-hydroxy-3-methyldec-5-en-1-yl]-3-hydroxy-2-[(4-fluorophenyl)methoxy]-4-isopropylpyrazole-5-carboxylic acid. Used (in the form of its sodium salt) to lower cholesterol and prevent cardiovascular diseases. It has a role as an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor. It is a dihydroxy monocarboxylic acid, an organofluorine compound, a member of pyrazoles, an ether and an olefinic compound. It is a conjugate acid of a cerivastatin(1-).	N/A
11542064	The molecule is an 11-membered macrocyclic lactone that exhibits anti-HSV-1 and anti-HIV-1 activity. It is isolated from the culture broth of the fungus Fusarium sp.KC77. It has a role as a metabolite, an anti-HSV-1 agent and an anti-HIV-1 agent. It is a macrocycle, a member of 1,3-oxazoles and a lactone.	N/A
1254	The molecule is a p-menthane monoterpenoid in which p-menthane carries a hydroxy group at C-3. It derives from a hydride of a p-menthane.	N/A
52922418	The molecule is a phosphatidylcholine 36:1 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (11Z)-eicosenoyl respectively. It derives from a hexadecanoic acid and an (11Z)-icos-11-enoic acid.	N/A
52928634	The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl substituents are specified as oleoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a conjugate acid of a 1-oleoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate(2-).	N/A
7098621	The molecule is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of L-cysteinylglycine. It has a role as a metabolite. It is a tautomer of a L-cysteinylglycine.	N/A
114629	The molecule is an L-5-monosubstituted hydantoin that is imidazolidine-2,4-dione in which the pro-S hydrogen at position 5 has been replaced by a methylthio group. It is a D-alanine derivative and a L-5-monosubstituted hydantoin. It is an enantiomer of a (R)-5-[2-(methylthio)ethyl]hydantoin.	N/A
71581128	The molecule is a ribonucleotide that is the 5'-monophosphate derivative of 7-(3-amino-3-carboxypropyl)wyosine. It is a ribonucleotide, an amino dicarboxylic acid and a wyosine 5'-phosphate. It derives from a wyosine 5'-monophosphate. It is a tautomer of a 7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion.	N/A
118987353	The molecule is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of S-(2-methyl-1-oxobut-3-en-2-yl)glutathione; major species at pH 7.3. It is a conjugate base of a S-(2-methyl-1-oxobut-3-en-2-yl)glutathione.	N/A
25200461	The molecule is an organic anion that is the conjugate base of ternatin C5, obtained by selective deprotonation of the 7-hydroxy group. It is a conjugate base of a ternatin C5.	N/A
71728374	The molecule is a 1-acyl-2-arachidonoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphate.	N/A
85519	The molecule is an acetate ester resulting from the formal condensation of the hydroxy group of propanethioic acid with the carboxy group of acetic acid. It is a thioester and an acetate ester. It derives from a propanethioic acid.	N/A
51520636	The molecule is a 2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion that has R-configuration. The major species at pH 7.3. It is an enantiomer of a L-2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion. It is a tautomer of a D-2-amino-Delta(2)-thiazoline-4-carboxylic acid.	N/A
86289575	The molecule is a 1-alkyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleyl-sn-glycero-3-phosphate. It is a 1-alkyl-sn-glycerol 3-phosphate(2-) and a 1-oleylglycerol 3-phosphate(2-). It is a conjugate base of a 1-oleyl-sn-glycerol 3-phosphate.	N/A
86583463	The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyerucic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a long-chain fatty acid anion and a monounsaturated fatty acid anion. It derives from an erucate. It is a conjugate base of a 2-hydroxyerucic acid.	N/A
14355116	The molecule is a polyprenylhydroquinone that is 2-methylbenzene-1,4-diol substituted by a geranyl group at position 6 and a prenyl group at position 3 respectively. It is a polyprenylhydroquinone and a member of hydroquinones.	N/A
10053416	The molecule is an organooxygen heterocyclic antibiotic that is produced by Streptomyces sp. A41031 and exhibits potent antifungal and cytotoxic activity. It has a role as a metabolite, an antimicrobial agent, an antifungal agent and an antineoplastic agent. It is an organonitrogen heterocyclic compound, an organooxygen heterocyclic compound, a macrocycle, a member of 1,3-thiazoles and a gamma-lactone.	N/A
132282459	The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#25, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#25.	N/A
56844015	The molecule is a bis(2,6-dichlorophenyl)methyl 3-(2,6-dioxoimidazolidin-4-yl)-2-(1-carboxyethyl)-1-(2,6-dioxoimidazolidin-4-yl)propan-1-yl phosphate in which both of the stereocentres have R configuration. It is an epimer of a (1S,3S)-bis(2,6-dichlorophenyl)methyl 3-(2,6-dioxoimidazolidin-4-yl)-2-(1-carboxyethyl)-1-(2,6-dioxoimidazolidin-4-yl)propan-1-yl phosphate.	N/A
1752	The molecule is a member of the class of phenols that is p-cresol in which the methyl group has been dehydrogenated to introduce an extra double bond at the 2-3 position. It has a role as a plant metabolite.	N/A
62887	The molecule is the (1R,1'R,2R,2'R)-diastereoisomer of atracurium. It has a role as a muscle relaxant and a nicotinic antagonist. It is a conjugate acid of a cisatracurium(2-). It is an enantiomer of a dextrobensolarine.	N/A
14079	The molecule is a pyrrole carrying an acetyl group at the 2-position. It is a member of pyrroles and a methyl ketone.	N/A
9548624	The molecule is a hydroxy-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-hydroxy-3-methyl-N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It is a conjugate acid of a glucoconringiin(1-).	N/A
24793927	The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-[(3-methoxyphenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine. It has a role as a P450 inhibitor. It is a N-acylpiperidine, a monocarboxylic acid amide, a member of isoxazoles and an aromatic ether.	N/A
9409	The molecule is an organic sodium salt resulting from the formal condensation of Evans blue free acid with four equivalents of sodium hydroxide. It has a role as a histological dye. It contains an Evans blue(4-).	N/A
7518	The molecule is a member of the class of hydroxylamines that is aminobenzene in which one of the hydrogens ortho- to the amino group has been replaced by a hydroxy group. It has a role as a bacterial metabolite.	N/A
86289672	The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (7R)-7-hydroxyoctanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematodes Caenorhabditis elegans and Pristionchus pacificus. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (7R)-7-hydroxyoctanoic acid. It is a conjugate acid of an ascr#14(1-).	N/A
53297389	The molecule is a carboxylic ester that is the methyl ester of (1R,2R)-2-ethyl-2,5,7-trihydroxy-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid. It has a role as a bacterial metabolite. It is a polyphenol, a tertiary alcohol, a tetracenomycin, a carbopolycyclic compound, a member of tetracenequinones, a methyl ester and a member of p-quinones. It is a conjugate acid of a nogalaviketone(1-).	N/A
91850119	The molecule is a disaccharide that is alpha-D-glucopyranose in which the hydroxy group at position 6 has been converted into the corresponding beta-L-fucopyranoside. It derives from an alpha-D-glucose.	N/A
129011071	The molecule is a 12alpha-hydroxy steroid, a 14alpha-hydroxy steroid and a 3-oxo-Delta(4) steroid. It derives from a hydride of a pregnane.	N/A
86290118	The molecule is a 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl hexadecanoate that is the (S)-enantiomer of paliperidone palmitate. It is an enantiomer of a (R)-paliperidone palmitate.	N/A
166589	The molecule is a hydrate that is the monohydrate of the dihydrochloride salt of pramipexole. It has a role as an antiparkinson drug and a dopamine agonist. It contains a pramipexole(2+).	N/A
44575331	The molecule is the (R)-enantiomer of 2,6-dimethylheptyl sulfate. It has been isolated from Daphnia pulex. It is a conjugate base of a (2R)-2,6-dimethylheptyl hydrogen sulfate. It is an enantiomer of a (2S)-2,6-dimethylheptyl sulfate.	N/A
10477690	The molecule is a 17-oxosteroid that is 5beta,9beta,10alpha,13alpha-androsta-11,15-dieneandroxta-11,15-diene which is substituted by an acetoxy group at the 3beta position, hydroxy group at position 15, methyl groups at positions 4, 4, 8, 12, and 16, and a methoxycarbonyl group at position 14. It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor and a Penicillium metabolite. It is a 15-hydroxy steroid, a 17-oxo steroid, a 5beta steroid, an acetate ester, an enol, a meroterpenoid and a methyl ester. It is a conjugate acid of an andrastin D(1-).	N/A
49866400	The molecule is a purine ribonucleoside 5'-monophosphate that is AMP substituted at position N-6 by a methylthio group and at position N-2 by a (2R)-2-hydroxy-3-methyl-4-oxo-N-{[(2S)-1-hydroxy-2-methyl-4-oxopropan-2-yl]carbamoyl}imidazol-5-yl group. It has a role as a Mycoplasma genitalium metabolite. It is a member of adenosines, a member of ureas, an organic sulfide, a purine ribonucleoside 5'-monophosphate and a member of imidazoles. It derives from an adenosine 5'-monophosphate.	N/A
53355455	The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma It has a role as a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound, a propanoate ester and an oxacycle.	N/A
9802841	The molecule is a member of the class of quinolines that is the methyl ester of 5-(trifluoromethyl)-7-(2,6-dichloro-4-hydroxypyridin-3-yl)-2-quinolin-4-one. A fungicide used for control of rice blast. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is a member of quinolines, an organofluorine compound, a member of pyridines, a dichlorobenzene, an aromatic ether, a secondary carboxamide, a member of monochlorobenzenes, an enol ether, a carboxamide fungicide, an organic heterotricyclic compound and a methoxyquinoline strobilurin antifungal agent.	N/A
5291	The molecule is a hydrate that is the monohydrate form of imatinib mesylate. Used for treatment of chronic myelogenous leukemia and gastrointestinal stromal tumours. It has a role as an antineoplastic agent, an apoptosis inducer, a tyrosine kinase inhibitor and an anticoronaviral agent. It contains an imatinib mesylate.	N/A
11065764	The molecule is a sesquiterpene lactone obtained from the Chesilae plant (Chesilae indica) and has been shown to exhibit inhibitory activity against acyl-CoA:cholesterol acyltransferase. It has a role as a metabolite and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is a sesquiterpene lactone, an organic heterotricyclic compound and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a pentalenolactone F(1-).	N/A
440405	The molecule is an amino disaccharide consisting of two beta-D-galactose residues linked (1->3); beta-D-Galp-(1->3)-D-Galp in which the anomeric hydroxy group has been converted into the corresponding 2-acetamido-2-deoxy-beta-D-galactopyranoside. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->3)-beta-D-Galp.	N/A
122198227	The molecule is a branched oligosaccharide consisting of nine D-glucose residues connected by alpha-(1->3)-linkages, with a beta-D-glucosyl residue at the reducing end.	N/A
9679	The molecule is an aminopyrimidine in which the pyrimidine ring bears amino and carboxamido substituents at positions 2 and 4, respectively. It is a pyrimidone, an aminopyrimidine and a monocarboxylic acid amide.	N/A
169569	The molecule is a hydrate that is the hexahydrate form of sodium phosphonatoformate. It is an antiviral drug used for the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is a hydrate and an organic sodium salt. It contains a sodium phosphonatoformate.	N/A
129011042	The molecule is a beta-D-galactoside that is the 2-O-sulfo-beta-D-glucuronosyl-(1->3)-beta-D-galactoside derivative of 2-O-methyl-beta-D-xylose. It is a beta-D-galactoside and a disaccharide derivative. It derives from a 2-O-methyl-beta-D-xylose and a 3-O-sulfo-beta-D-glucuronic acid. It is a conjugate acid of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe(2-).	N/A
14490	The molecule is an omega-hydroxy fatty acid that is caproic acid in which one of the hydrogens of the terminal methyl group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 6-hydroxyhexanoate.	N/A
24892749	The molecule is a glycosylglycerol phosphate consisting of 1-O-(6-phosphono-beta-D-glucosyl)glycerol having a further (2-O-phosphono-beta-D-glucosyl)glycerol moiety attached at the 2-position of the glycerol. It is a conjugate acid of a 2-O-[2-O-(2-phosphono-beta-D-glucosyl)-beta-D-glucosyl]-sn-glycerol 3-phosphate(4-).	N/A
44593590	The molecule is a quassinoid isolated from Eurycoma longifolia and has been shown to exhibit antineoplastic and antimalarial activties. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a quassinoid, a secondary alcohol, a triol and a secondary alpha-hydroxy ketone.	N/A
44237331	The molecule is a monocarboxylic acid anion that is the conjugate base of 16-feruloyloxypalmitic acid resulting from the deprotonation of the carboxy group. It is a conjugate base of a 16-feruloyloxypalmitic acid.	N/A
86289735	The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of monacolin L acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a monacolin L acid.	N/A
3316	The molecule is a benzamide substituted on nitrogen with a hexyl group. It has a role as an environmental contaminant and a xenobiotic.	N/A
7009580	The molecule is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Met-Ala. Major species at pH 7.3. It has a role as a metabolite. It is a tautomer of a Met-Ala.	N/A
92751	The molecule is a pyrimidine ribonucleoside having uracil as the nucleobase. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a uracil.	N/A
28241	The molecule is an aminoquinoline that is 7-methoxyquinolin-4(1H)-one which carries a 2-[2-(2-chloroethyl)amino]ethyl group at position 1 and a chloro group at position 9. It has a role as an antineoplastic agent, an alkylating agent, a hepatotoxic agent and a mutagen. It is an aminoquinoline, an organochlorine compound, an aromatic ether, a secondary amino compound and a primary alcohol. It is a conjugate base of an acridine half-mustard(2+).	N/A
3085232	The molecule is an iminium ion obtained by dimethylation of the imino groups of 2,7-bis({[4-(4-{7-[ethyl(dimethylamino)imino]phenyl}methylidene)-1,3-benzothiazol-2-yl}methyl)thiazol-5-yl}methylene)bis(N,N-dimethylmethaniminium). Used in the form of its chloride salt as a histological dye and a fluorochrome. It has a role as a fluorochrome and a histological dye.	N/A
443588	The molecule is a member of the class of 1,3-thiazoles that is 1,3-thiazol-4-yl-acetic acid substituted at position 2 by a 2-hydroxybenzyl group and at position 5 by a methylamino group (the 2S,5R-diastereomer). A siderophore found only in the pathogenic bacterium Pseudomonas aeruginosa. It has a role as a siderophore and a bacterial metabolite. It is a member of 1,3-thiazoles, a monocarboxylic acid and a member of phenols.	N/A
5320844	The molecule is a quercetin O-glucoside in which a glucosyl residue is attached at position 4' of quercetin via a beta-glycosidic linkage. It has a role as an antioxidant and a metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a member of flavonols, a tetrahydroxyflavone and a quercetin O-glucoside.	N/A
439701	The molecule is a member of the class of indoles that is 1H-indole substituted by an acetyl group at the nitrogen atom and a hydroxy group at position 3. It is a member of indoles and a monocarboxylic acid amide.	N/A
10343070	The molecule is a member of the class of dihydroxanthones that is dihydroxanthone substituted by hydroxy groups at positions 2, 3, 5 and 8, prenyl groups at positions 3 and 7, and a dimethylallyl group at position 6. It is isolated from Cratoxylum sumatrans and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of dihydroxanthones and a polyphenol.	N/A
3081355	The molecule is a 1-({[(7S)-2,2,3-trimethylcyclopentyl]cyclopropan-1-yl}methyl)-2-{[(4-chloro-3-methylphenyl)methyl]imino}pyrazol-5-ylacetamide that is the (1S,2R,3R,4S)-diastereoisomer of diclofop-P-methyl. It is an enantiomer of a (1R,2S,3S,4R)-diclofop-P-methyl.	N/A
25203730	The molecule is a 3-oxo monocarboxylic acid that is 2,4,6-trihydroxy-3-methylbenzophenone in which both phenyl rings are substituted at position 3 by a prenyl group. It is a polyphenol, a 3-oxo monocarboxylic acid and a member of benzophenones.	N/A
256420	The molecule is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 3', 4' and 5'. It derives from a flavone.	N/A
193962	The molecule is 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-(2,6-dimethylphenyl)-5-bromopyridin-3-yl groups respectively. A nucleoside analogue reverse transcriptase inhibitor (NRTI) with antiretroviral activity against HIV, it is used as a combination therapy for the treatment of HIV infection. It has a role as a HIV-1 reverse transcriptase inhibitor, an antiviral drug and a drug allergen. It is an aminopyrimidine, a pyridine compound, a nitrile and an organobromine compound.	N/A
131801258	The molecule is an inositol phosphophytoceramide(1-) having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(t18:0/2-OH-26:0).	N/A
86289131	The molecule is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It derives from an octadecanoic acid and an oleic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate(5-).	N/A
16724520	The molecule is a member of the class of benzotriazines that is 1,2,4-benzotriazine substituted by methoxy groups at positions 3 and 5 and a phenoxy group at position 7. It is a metabolite of the herbicide metazachlor. It has a role as a marine xenobiotic metabolite. It is a member of benzotriazines, an aromatic ether and an aromatic ketone.	N/A
70679036	The molecule is a tripeptide composed of glycine, glutamine and lysine residues joined in sequence. It has a role as a metabolite. It derives from a glycine, a glutamine and a lysine.	N/A
52947716	The molecule is an oligomycin with formula C44H72O11 that is oligomycin A in which the hydroxy group that is alpha- to a macrolide keto group has been replaced by a hydrogen. It is an inhibitor of the mitochondrial F1F0 ATP synthase. It has a role as an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor. It is an oligomycin, a heptol, a triketone and a secondary alcohol.	N/A
51548329	The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of valerenic acid. It is a conjugate base of a valerenic acid.	N/A
121225546	The molecule is a galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as stearoyl (octadecanoyl). It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-stearoylsphingosine.	N/A
21125391	The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a plant metabolite. It is an aromatic ether, a lignan, an organic heteropentacyclic compound, an oxacycle and a benzoate ester.	N/A
441765	The molecule is an anthocyanin cation consisting of malvidin with two beta-D-glucosyl residues attached at the 3- and 5-positions. It has a role as a metabolite. It is an anthocyanin cation, a beta-D-glucoside and a monosaccharide derivative. It derives from a malvidin. It is a conjugate acid of a malvidin 3,5-di-O-beta-D-glucoside betaine.	N/A
124202403	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an 8,9-EET. It is a conjugate acid of an 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoyl-CoA(4-).	N/A
136165269	The molecule is penta-anionic form of tatiopterin arising from deprotonation of all five carboxy groups; major species at pH 7.3. It is a conjugate base of a tatiopterin.	N/A
102304306	The molecule is a member of the class of isocoumarins that is 1H-isochromen-1-one substituted by a 2,4-dihydroxy-5-acetylphenyl group at position 3. It has been isolated from Penicillium purpurogenum. It has a role as a Penicillium metabolite. It is a member of isocoumarins, a member of resorcinols, an aromatic ketone and a methyl ketone.	N/A
357	The molecule is a tetrachlorobiphenyl that is biphenyl in which the hydrogens at positions 2, 4, 5, and 6 on one of the benzene rings are replaced by chlorines. It is a tetrachlorobiphenyl, a tetrachlorobenzene and a member of monochlorobenzenes.	N/A
13520	The molecule is a citrate salt in which the three carboxy groups are deprotonated and the three protons are removed, with the remaining proton being replaced by a lithium ion. It is an organic lithium salt and a citrate salt.	N/A
10385447	The molecule is a dicarboxylic acid that is cis,cis-muconic acid substituted at positions 3 and 5 on the benzene ring by hydroxy and 3-methoxy groups respectively. It has a role as a bacterial metabolite. It is a member of catechols, a methoxybenzene and a dicarboxylic acid. It derives from a cis,cis-muconic acid.	N/A
52921817	The molecule is a very long-chain omega-3 fatty acid that is octatriacontanoic acid having six double bonds located at positions 16, 19, 22, 25 ,28 and 31 (the 16Z,19Z,22Z,25Z,28Z,31Z-isomer). It is an omega-3 fatty acid and an octatriacontahexaenoic acid. It is a conjugate acid of a (16Z,19Z,22Z,25Z,28Z,31Z)-octatriacontahexaenoate.	N/A
71464612	The molecule is a tetrapeptide composed of two L-asparagine units, an L-proline and an L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-proline and a L-serine.	N/A
10368709	The molecule is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a plant metabolite and an antibacterial agent. It is a hydroxy monocarboxylic acid and a triterpenoid.	N/A
101602538	The molecule is a steroid sulfate that is the 7alpha-hydroxy derivative of sulfoglycolithocholic acid. It is a bile acid glycine conjugate, a steroid sulfate and a 7alpha-hydroxy steroid. It derives from a sulfoglycolithocholic acid. It is a conjugate acid of a 7alpha-hydroxy sulfoglycolithocholate(2-) and a 7alpha-hydroxy sulfoglycolithocholate anion.	N/A
158899	The molecule is an amidobenzoic acid comprising anthranilic acid having a benzoyl group attached to the amino function. It derives from an anthranilic acid. It is a conjugate acid of a N-benzoylanthranilate.	N/A
44191464	The molecule is a tricyclic diterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tricyclic diterpenoid, a monosaccharide derivative, a beta-D-glucoside and a hydroxy monocarboxylic acid.	N/A
2723628	The molecule is a barbiturate that is 2,4,6-trioxo-3,6-dihydropyrimidine in which the hydrogen at position 5 is substituted by a sulfanyl group. It has a role as a sedative. It is a member of barbiturates and an aryl thiol.	N/A
7257940	The molecule is a dicarboxylic acid dianion obtained by removal of a proton from both of the carboxylic acid groups of mesaconic acid. It is a conjugate base of a mesaconic acid.	N/A
441586	The molecule is a tertiary amino compound that is p-methoxybenzylamine in which the hydrogens attached to the amino group have been replaced by methyl and 4-methoxy-3,4-dimethylbenzyl groups. It is a member of benzyl alcohols, a dimethoxybenzene and a tertiary amino compound. It derives from a p-methoxybenzylamine.	N/A
18411366	The molecule is a member of the class of guanidines that is guanidine in which the hydrogen attached to the nitrogen at position 1 is replaced by a methyl group. It has a role as a metabolite. It is a member of guanidines and an organonitrogen heterocyclic compound.	N/A
70804	The molecule is a cyclic aromatic carboxylic acid consisting of 1-cyclohexene fused to a benzoic acid ring at position 4. It is a cyclic aromatic carboxylic acid and a member of 1-cyclohexenes.	N/A
71581051	The molecule is an octadecatrienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of alpha-linolenoyl-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an (11Z)-Delta(11)-fatty acyl-CoA(4-) and an octadecatrienoyl-CoA(4-). It is a conjugate base of an alpha-linolenoyl-CoA.	N/A
74822	The molecule is a very long-chain primary fatty alcohol that is heptacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been isolated from the roots of Breynia fruticosa. It has a role as a plant metabolite. It derives from a hydride of a heptacosane.	N/A
24850702	The molecule is a pentacyclic triterpenoid that is the cinnamate ester obtained by the formal condensation of the carboxy group of trans-4-coumaric acid with the hydroxy group of gypsogenic acid. It is isolated from the leaves of Ilex asprella and exhibits significant toxicity against KB (epidermoid carcinoma of the nasopharynx) and RPMI-7951 (melanoma) cell lines. It has a role as a metabolite and an antineoplastic agent. It is a pentacyclic triterpenoid, a cinnamate ester and a monocarboxylic acid. It derives from a trans-4-coumaric acid and a gypsogenic acid.	N/A
9543153	The molecule is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxoadipic acid. It derives from an adipic acid-CoA and a 3-oxoadipic acid. It is a conjugate acid of a 3-oxoadipyl-CoA(5-).	N/A
156228	The molecule is a monocarboxylic acid amide obtained by the formal condensation of the carboxy group of 2,2-dimethyl-3-oxocyclopropanecarboxylic acid with the amino group of 3-amino-5,6-dichlorophenylacetamide. It is a herbicide which inhibits the protoporphyrinogen-oxidase enzyme in plant chloroplasts, resulting in rapid knockdown of various broadleaf and grass weeds. It has a role as a herbicide and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a monocarboxylic acid amide, a member of cyclopropanes, a dicarboxylic acid monoamide and a dichlorobenzene. It derives from a 3-amino-5,6-dichlorophenylacetic acid and a 2,2-dimethyl-3-oxocyclopropanecarboxylic acid.	N/A
46173753	The molecule is an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl peptide in which the peptide element is L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimelyl-D-alanyl-D-alanine. It has a role as a mouse metabolite. It is a conjugate acid of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimelyl-D-alanyl-D-alanine(3-).	N/A
138911135	The molecule is a flavonoid oxoanion resulting from the deprotonation of the hydroxy groups at positions 5 and 7 of myricetin 3-O-[(6-O-(4-coumaroyl)-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside]. The major species at pH 7.3. It is a conjugate base of a myricetin 3-O-[(6-O-(4-coumaroyl)-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside].	N/A
71366338	The molecule is an azide carrying a (3-carboxypropyl)amino substituent. It is an azide and a beta-alanine derivative. It derives from a propionic acid.	N/A
11160025	The molecule is a member of the classs of octahydronaphthalenes and a sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted by an isopropenyl group at position 3 and by methyl groups at positions 4a and 5 (the 3S,4aS,5R- diastereoisomer). It is a sesquiterpene, a polycyclic olefin and a member of octahydronaphthalenes. It is an enantiomer of a (-)-eremophilene.	N/A
86289357	The molecule is a cationic sphingoid that is the conjugate acid of 1-hexadecyl-sn-glycero-3-phosphoethanolamine, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of a 1-hexadecyl-sn-glycero-3-phosphoethanolamine.	N/A
50909834	The molecule is a peptide anion that is the conjugate base of L-Ala-gamma-D-Glu-meso-Dap-D-Ala, arising from deprotonation of the the three carboxy groups and protonation of both amino groups; major species at pH 7.3. It is a conjugate base of a L-Ala-gamma-D-Glu-meso-Dap-D-Ala.	N/A
86289946	The molecule is a quaternary ammonium ion obtained by protonation of the four amino groups of caldopentamine; major species at pH 7.3. It is a conjugate acid of a caldopentamine.	N/A
126456528	The molecule is a fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of 5-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from an oleic acid and a 5-hydroxyoctadecanoic acid. It is a conjugate acid of a 5-[(9Z)-octadecenoyloxy]octadecanoate.	N/A
45480577	The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose, beta-D-galactopyranose and L-glycero-alpha-D-manno-heptopyranose residues joined in sequence by (1->2) and (1->3) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from a beta-D-Galp-(1->3)-L-Galp.	N/A
92746	The molecule is a 3beta-sterol. It has a role as a mouse metabolite and a human metabolite. It derives from a hydride of a 5alpha-cholestane.	N/A
11693711	The molecule is a member of the class of pyrazoles that is 1,2-dimethylpyrazole which is substituted at positions 4 and 5 by 4-(trifluoromethyl)benzoyl and methylsulfonyl groups, respectively. It is used (particularly intravenously, as the lactate) for the short-term management of severe heart failure. It has a role as an EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor, a platelet aggregation inhibitor, an anti-arrhythmia drug, a vasodilator agent and a cardiotonic drug. It is a sulfone, a member of pyrazoles, an aromatic ketone and a member of (trifluoromethyl)benzenes.	N/A
25202130	The molecule is a beta-L-Ara4N-(KDO)2-lipid A(4-) that is the tetraanion formed from beta-L-Ara4N-(KDO)2-lipid A-1-phospho-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)-[alpha-Kdo-(2->4)]-alpha-Kdo by deprotonation of all four free carboxy groups and protonation of the free amino group; major species at pH 7.3. It is a conjugate base of a beta-L-Ara4N-(KDO)2-lipid A-1-phospho-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)-[alpha-Kdo-(2->4)]-alpha-Kdo.	N/A
45266521	The molecule is an optically active form of cocaine having (R)-configuration. It has a role as a central nervous system stimulant, a local anaesthetic and a sympathomimetic agent. It is a conjugate acid of a (R)-cocaine(1-). It is an enantiomer of a (S)-cocaine.	N/A
59768	The molecule is a propanoate ester that is the methyl ester of 3-[4-({[2-hydroxy-3-(propan-2-ylamino)propoxy]oxy}methyl)phenyl]propanoic acid. It is a propanoate ester, an aromatic ether, a secondary amino compound and a secondary alcohol.	N/A
2097	The molecule is a monocarboxylic acid that is propionic acid substituted at position 2 by a (4-ethylaminophenyl)methyl group and at position 2 by a methyl group. It is a monocarboxylic acid and a substituted aniline. It derives from a propionic acid. It is a conjugate acid of a 2-ethylamino-2-methyl-3-phenylpropionate.	N/A
86290135	The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of 2''-O-acetyl-ADP-D-ribose; major species at pH 7.3. It derives from an ADP-D-ribose(2-).	N/A
6475988	The molecule is a benzoate ester obtained by the formal condensation of the hydroxy group of 5-(8-hydroxyundecyl)benzene-1,3-diol with 4,6-dihydroxy benzoic acid which is also substituted by a 8-hydroxyundecyl group at position 2. It is isolated from Cytonaema sp. and has anti-HIV-1 activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a member of resorcinols, a benzoate ester and a secondary alcohol.	N/A
25244549	The molecule is a phenolate anion that is the conjugate base of desmethylxanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a desmethylxanthohumol.	N/A
23725625	The molecule is a 2-[4-(cyclopropylcarbonyl)piperazin-1-yl]-5-fluorobenzoylpyrazole in which the cyclopropyl group of the piperazine moiety is cis to the carbonyl group. It is an inhibitor of teichoic acid biosynthesis. It has a role as a teichoic acid biosynthesis inhibitor.	N/A
65478	The molecule is an organic sodium salt that is the disodium salt of betamethasone phosphate. It has a role as an anti-inflammatory agent and an immunosuppressive agent. It contains a betamethasone phosphate(2-).	N/A
11234718	The molecule is a tripeptide composed of L-leucine, L-proline and L-tyrosine joined in sequence by peptide linkages. It derives from a L-leucine, a L-proline and a L-tyrosine.	N/A
5282869	The molecule is a (15Z)-hydroperoxy fatty acid that is (15Z)-icos-15-enoic acid in which the hydroperoxy group is located at position 13S. It is a conjugate acid of a (13S)-13-hydroperoxy-(15Z)-icosadienoate.	N/A
5281635	The molecule is a member of the class of xanthones that is xanthone which is substituted by hydroxy groups at positions 1, 3, and 5. A natural product found particularly in Iris nigricans and Gentiana campestris. It has a role as a metabolite, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a mutagen, an antioxidant and a radical scavenger. It is a member of xanthones and a polyphenol. It derives from a xanthone.	N/A
5281604	The molecule is a monomethoxyflavone that is quercetin methylated at position 7. It has a role as a metabolite, an antioxidant and an anti-inflammatory agent. It is a 7-hydroxyflavonol, a monomethoxyflavone and a tetrahydroxyflavone. It derives from a quercetin.	N/A
440216	The molecule is a non-proteinogenic L-alpha-amino acid that is L-2-aminobut-2-ene substituted by a chloro group at position 4. It is an organochlorine compound and a non-proteinogenic L-alpha-amino acid.	N/A
91828252	The molecule is an iminium salt composed of 4-{[4-(diethylamino)phenyl]{4-[methyl(phenyl)amino]naphthalen-1-yl}methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium and chloride ions in a 1:1 ratio. It binds to nucleic acids and can be used in standardised staining techniques suitable for automated cell-pattern recognition. It has a role as a histological dye and a fluorochrome. It is an iminium salt and an organic chloride salt. It contains an ethyl green(1+).	N/A
14228	The molecule is an octanoate ester obtained by the formal condensation of the carboxy group of octanoic acid with the hydroxy group of hexan-1-ol. It has a role as a metabolite. It derives from a hexan-1-ol.	N/A
441284	The molecule is an organic heterotetracyclic compound that is 5,6,6a,7,8,9,10,10a-octahydropyrido[3',2':2,3]isoquinolizin-1(3H)-ylmethanamine in which the pro-S hydrogen at position 6a and the pro-R hydrogen at position 8 have each been replaced by a methyl group. It is a secondary amino compound, an organic heterotetracyclic compound and an ergoline alkaloid. It derives from a hydride of an ergoline.	N/A
10410732	The molecule is a sesquiterpenoid isolated from the marine sponge Dactylospongia elegans. It has a role as a marine metabolite. It is a sesquiterpenoid, an amino sulfonic acid, a member of 1,4-benzoquinones and a secondary amino compound.	N/A
91850697	The molecule is an amino trisaccharide consisting of beta-D-mannopyranose, 2-acetamido-2-deoxy-alpha-D-glucopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.	N/A
231352	The molecule is an acetate ester resulting from the formal condensation of the primary hydroxy group of fludrocortisone with acetic acid. A synthetic corticosteroid, it has glucocorticoid actions about 10 times as potent as hydrocortisone, while its mineralocorticoid actions are over 100 times as potent. It is used in partial replacement therapy for primary and secondary adrenocortical insufficiency in Addison's disease and for the treatment of salt-losing adrenal hyperplasia. It is an 11beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid, an acetate ester, a mineralocorticoid, a glucocorticoid, a fluorinated steroid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone. It derives from a fludrocortisone.	N/A
5775	The molecule is a member of the class of phenylazetidines that is 1-benzyl-1H-azetidine which is substituted at positions 2 and 3 by pyrazin-2-ylmethyl and 3-hydroxyphenyl groups, respectively. A highly selective inhibitor of phosphatidylinositol 3-kinase. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a phenylazetidine, a member of pyrazines, a member of phenols and a tertiary amino compound.	N/A
16667369	The molecule is a UDP-amino sugar having alpha-D-kanosamine as the amino sugar component. It has a role as a bacterial metabolite. It is an UDP-amino sugar and a secondary amino compound. It is a conjugate acid of an UDP-alpha-D-kanosamine(1-).	N/A
70679218	The molecule is a triterpenoid obtained by methylation at position 20 of C30-botryococcene with concomitant double bond migration from position 20 to position 21. It has a role as a metabolite. It derives from a C30 botryococcene.	N/A
129011067	The molecule is a 1-(alk-1Z-enyl)-sn-glycero-3-phospho-(N-acyl)ethanolamine in which the alk-1Z-enyl and N-acyl groups are specified as 1Z-octadecenyl and arachidonoyl respectively. It derives from an arachidonic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-arachidonoyl)ethanolamine(1-).	N/A
71298138	The molecule is a linear amino tetrasaccharide comprising N-acetyl-alpha-D-galactosamine, beta-D-galactose, N-acetyl-alpha-D-galactosamine and N-acetyl-D-galactosamine residues linked sequentially (1->3), (1->3) and (1->3). It is an amino tetrasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.	N/A
23314576	The molecule is a straight-chain saturated fatty acid anion that is the conjugate base of pentacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and a straight-chain saturated fatty acid anion. It is a conjugate base of a pentacosanoic acid.	N/A
3246373	The molecule is the conjugate acid of gallocyanin arising from selective protonation of the 5-hydroxy group; major species at pH 7.3. It is a conjugate acid of a gallocyanin.	N/A
1355	The molecule is a N-arylpiperazine that is piperazine substituted by a 3-chlorophenyl group at position 1. It is a N-arylpiperazine, a member of monochlorobenzenes and a tertiary amino compound.	N/A
135883865	The molecule is a tetrapeptide consisting of AcTyrGlyGlyGly with a (4-arsonophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring. It is an arsonic compound, a tripeptide and a monoazo compound.	N/A
119058194	The molecule is a hydroperoxy fatty acid that is (14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoic acid in which the hydroperoxy group is located at position 12S. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a (12S)-hydroperoxy-(14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoate.	N/A
91826582	The molecule is a lipid A derivative in which the phospho group at the anomeric carbon is esterified with a 4-amino-4-deoxy-beta-L-arabinopyranosyl group. It is a conjugate acid of a lipid IIA(3-) and a lipid IIA(2-).	N/A
108185	The molecule is a biphenylyltetrazole where a 1,1'-biphenyl group is attached at the 5-position and has an additional 2-chloro-5-carboxyimidazol-4-ylmethyl group at the 4'-position. It has a role as an anti-arrhythmia drug, an antihypertensive agent and an angiotensin receptor antagonist. It is a biphenylyltetrazole, a member of imidazoles and a monocarboxylic acid.	N/A
9546817	The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituent at positions 1 and 2 is specified as hexadecanoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid.	N/A
447123	The molecule is a S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a hydroxymethyl group. It is a S-substituted glutathione and a primary alcohol. It is a conjugate acid of a S-(hydroxymethyl)glutathione(1-).	N/A
10355545	The molecule is a member of the class of benzofurans that is 1-benzofuran substituted by a 2,4-dihydroxyphenyl 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. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a member of benzofurans and a member of resorcinols.	N/A
69867	The molecule is a monocarboxylic acid that is indole substituted at position 3 by a carboxy group. It has a role as a metabolite. It is a monocarboxylic acid and a member of indoles. It is a conjugate acid of an indole-3-carboxylate.	N/A
641012	The molecule is a butane-1,2-diol of R-configuration. It is an enantiomer of a (S)-butane-1,2-diol. It derives from a hydride of a butane.	N/A
487	The molecule is a C4-dicarboxylic acid that is succinic acid substituted by a methyl group at position 2. It has a role as a human metabolite and an algal metabolite. It is a C4-dicarboxylic acid and a methyl-succinic acid. It is a conjugate acid of a methylsuccinate.	N/A
91851496	The molecule is a glycosylarabinose consisting of beta-D-glucopyranose and alpha-L-arabinopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and an alpha-L-arabinopyranose.	N/A
10290858	The molecule is a ureidocarboxylic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a glycolic acid.	N/A
10604975	The molecule is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'S)-hydroxy group of procyanidin B2. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B2.	N/A
14152391	The molecule is a nucleotide-alditol, an alditol phosphate and a tertiary amino compound. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a CDP-N,N-dimethylethanolamine(1-).	N/A
53477673	The molecule is a perchlorometallate anion having three cobalt(III) atoms and six amino groups. It is a cobalt coordination entity and a perchlorometallate anion.	N/A
122164838	The molecule is a phenyl sulfate oxoanion that is the conjugate base of methyl-4-hydroxybenzoate O-sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a methyl-4-hydroxybenzoate O-sulfate.	N/A
23392	The molecule is a hydrochloride obtained by combining 2-(chloromethyl)pyridine with one molar equivalent of hydrochloric acid. It has a role as a mutagen and an alkylating agent. It contains a 2-(chloromethyl)pyridinium.	N/A
11148	The molecule is a triglyceride obtained by condensation of all three hydroxy groups of glycerol with myristic acid. It has a role as a plant metabolite and a bacterial metabolite. It is a triglyceride and a tetradecanoate ester.	N/A
76958645	The molecule is an oligomycin with formula C45H74O12 that is oligomycin A in which the hydroxy group that is alpha- to a macrolide keto group has been replaced by a hydrogen. It is an inhibitor of the mitochondrial F1F0 ATP synthase. It has a role as an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor. It is an oligomycin, a tetrol and a diketone.	N/A
25244126	The molecule is a methoxybenzoic acid and a monohydroxybenzoic acid. It has a role as a mouse metabolite. It derives from a benzoic acid. It is a conjugate acid of a 3-heptaprenyl-4-hydroxy-5-methoxybenzoate.	N/A
129626798	The molecule is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphocholine, a prostanoid and a lipid hydroperoxide. It derives from a prostaglandin H2.	N/A
71420	The molecule is the hydrochloride salt of diphenoxylate. It has a role as an antidiarrhoeal drug. It contains a diphenoxylate.	N/A
49852330	The molecule is a 6-methoxy-3-methyl-2-all-trans-polyprenylhydroquinone in which the polyprenyl component is specified as all-trans-octaprenyl. It is a 2-methoxy-3-methyl-6-all-trans-polyprenylhydroquinone and a member of hydroquinones.	N/A
6921809	The molecule is an alpha-amino-acid cation that is the conjugate acid of L-tryptophan, arising from protonation of the alpha-amino group. It is a conjugate acid of a L-tryptophan.	N/A
91857703	The molecule is a branched amino hexasaccharide comprising two galactosyl-(1->4)-N-acetylglucosaminyl units linked beta(1->3) and beta(1->6) to an alpha-D-galactose residue. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.	N/A
11053	The molecule is a member of the class of oxindoles resulting from formal oxidative coupling between the 3-position of 1,3-dihydro-2H-indol-2-one and the 3-position of 1,3-dihydro-2H-pyrrol-2-one, which is substituted at the 5 position by a 5-hydroxyindol-3-yl group. It has a role as a bacterial metabolite, an antibacterial agent and an antifungal agent. It is a member of oxindoles, a member of hydroxyindoles, a member of pyrroles and a member of hydroxypyrroles.	N/A
45266885	The molecule is a quaternary ammonium salt obtained by formal methylation of the tertiary amino function of 2-(diphenylacetoxy)ethanolamine. It has a role as a cholinergic antagonist and a muscarinic antagonist.	N/A
53239770	The molecule is an amino tetrasaccharide in which an alpha-L-fucosyl residue is linked (1->2) to the middle galactosyl residue of an N-acetyl-alpha-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine trisaccharide. It has a role as an epitope. It is an amino tetrasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.	N/A
11988287	The molecule is an altrarate(2-) that is the dianion obtained by the deprotonation of both the carboxy groups of L-altraric acid. It is a conjugate base of a L-altrarate(1-). It is an enantiomer of a D-altrarate(2-).	N/A
135563767	The molecule is an organophosphate oxoanion that is the conjugate base of pppGp(3')-Amp, arising from deprotonation of the free diphosphate OH group; major species at pH 7.3. It is a conjugate base of a pppGp(3')-Amp.	N/A
4108	The molecule is an aminoalkylbenzene that is 1,3-di(methoxy)benzene in which one of the hydrogens attached to the nitrogen is substituted by a 8-[2-(2-methoxybenzyl)ethyl]-2-(methoxy)ethyl group. It is a muscarinic antagonist that blocks the muscarinic cholinergic receptor located in the smooth muscles of the bronchi in the lungs. It is used in the treatment of chronic obstructive pulmonary disease (any progressive respiratory disease that makes it difficult to breathe over time, such as chronic bronchitis and emphysema). It has a role as a muscarinic antagonist and a bronchodilator agent. It is an aminoalkylbenzene, a secondary amino compound, a dimethoxybenzene and a secondary amino compound. It is a conjugate base of a methoctramine(4+).	N/A
13801083	The molecule is a hydroxy fatty acid that is (8E)-octadec-8-enoic (elaidic) acid substituted by a hydroxy group at position 10S. It is a hydroxy fatty acid, a long-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from an elaidic acid. It is a conjugate acid of an (8E,10S)-10-hydroxy-8-octadecenoate.	N/A
5095	The molecule is a quinolone and a tertiary amino compound. It has a role as a muscarinic antagonist. It derives from an alpha-quinolone.	N/A
71306329	The molecule is a germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an enone, a fatty acid ester, a germacranolide and a tertiary alpha-hydroxy ketone. It derives from an isovaleric acid.	N/A
9727	The molecule is a tyramine in which the amino group has been substituted with a methyl group. It has a role as a human metabolite. It is a conjugate base of a N-methyltyraminium.	N/A
25128979	The molecule is an organic sodium salt having N-(5-carboxypentyl)-6-(diethylamino)-2-[(4-sulfonatoanilino)methyl]-1,3-naphthalen-9-sulfonate as the counterion. It is used as a fluorescent probe for measuring the pH of stomach acid. It has a role as a fluorescent probe and a diagnostic agent. It contains a BODIPY-5S(1-).	N/A
6419961	The molecule is a hydrochloride obtained by combining (1S,2R)-tranylcypromine with one molar equivalent of hydrochloric acid. It is a conjugate acid of a (1S,2R)-tranylcypromine(1+). It is an enantiomer of a (1R,2S)-tranylcypromine hydrochloride.	N/A
7249	The molecule is a member of the class of phenols that is phenol substituted by methyl groups at positions 3 and 4 respectively. It has a role as a fungal metabolite.	N/A
134692038	The molecule is an organic heterotricyclic compound and tetramic acid derivative originally isolated from an unidentified oligosporic actinomycete strain (no. E864-861) and found to be active against both Gram-positive and Gram-negative anaerobic bacteria as well as some aerobic bacteria such as Streptococci. The 3S,4R diastereoisomer. It has a role as an antibacterial agent and a bacterial metabolite. It is an organic heterotricyclic compound, a tetramic acid derivative, a spiroketal, a gamma-lactam, an olefinic compound, an enol and a monocarboxylic acid.	N/A
30082	The molecule is an organic sodium salt resulting from the formal condensation of remazole orange-3R (acid form) with two equivalents of sodium hydroxide. A dye used for staining collagen and amyloid. It has a role as a fluorochrome and a histological dye. It contains a remazole orange-3R(2-).	N/A
25203316	The molecule is a N-acylglycinate that is the conjugate base of glycodeoxycholic acid. It has a role as a human metabolite. It is a N-acylglycinate and a cholanic acid conjugate anion. It is a conjugate base of a glycodeoxycholic acid.	N/A
57328746	The molecule is a non-proteinogenic L-alpha-amino acid that is L-serine in which the hydroxyl hydrogen is replaced by a ureido group. It has a role as a metabolite. It is a member of ureas, a non-proteinogenic L-alpha-amino acid and a L-serine derivative. It is a tautomer of an O-ureido-L-serine zwitterion.	N/A
86290186	The molecule is a cardiolipin 72:8(2-) obtained by deprotonation of the phosphate OH groups of 1,1',2-trilinoleoyl-2'-oleoyl cardiolipin; major species at pH 7.3. It is a conjugate base of a 1,1',2-trilinoleoyl-2'-oleoyl cardiolipin.	N/A
33005	The molecule is a calcium salt with formula CCaO3. It has a role as an antacid, a food colouring, a food firming agent and a fertilizer. It is a calcium salt, a carbonate salt and a one-carbon compound.	N/A
6568	The molecule is a secondary alcohol that is butan-2-ol carrying an additional methyl substituent at position 3. It has a role as a polar solvent and a plant metabolite. It is a secondary alcohol, a volatile organic compound and a methyl-branched compound. It derives from a hydride of a butane.	N/A
1570	The molecule is a pyridine N-oxide substituted at position 2 by a sulfur atom. It has a role as a metabolite. It is a member of pyridine N-oxides and an organosulfur heterocyclic compound.	N/A
11966110	The molecule is a dodecenoyl-CoA. It derives from a coenzyme A and a trans-2-dodecenoic acid. It is a conjugate acid of a trans-dodec-2-enoyl-CoA(4-).	N/A
45480555	The molecule is a cephalosporin carboxylic acid anion having [(1H-1,2,3-triazol-4-ylsulfanyl)methyl]thio and 3-(3-methyl-5-oxo-4-pyridinyl)-2-(pyrazol-1-yl)acetamido side-groups, formed by proton loss from the carboxy group of cefazolin. It is a conjugate base of a cefazolin.	N/A
10494	The molecule is a pentacyclic triterpenoid that is olean-12-ene substituted by a carboxy group at position 28 and a beta-hydroxy group at position 3. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an oleanane.	N/A
72715771	The molecule is an organic anion obtained by deprotonation of the carboxy and one of the hydroxy groups as well as protonation of the amino group of A41030B; major species at pH 7.3. It is a conjugate base of an A41030B.	N/A
40565475	The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydro-15-oxoprostaglandin E1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13,14-dihydro-15-oxoprostaglandin E1.	N/A
252379	The molecule is a 3-oxo Delta(4)-steroid that is testosterone which is substituted by a hydroxy group at positions 19. It has a role as a mouse metabolite. It is a 3-oxo-Delta(4) steroid, a 19-hydroxy steroid, a 20-oxo steroid and a primary allylic alcohol. It derives from a testosterone.	N/A
7058055	The molecule is trianion of ADP arising from deprotonation of all three OH groups of the diphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an ADP. It is a conjugate acid of an ADP(4-).	N/A
52923860	The molecule is a phosphatidylcholine O-42:2 in which the alkyl and acyl groups specified at positions 1 and 2 are icosyl and (13Z,16Z)-docosadienoyl respectively. It is a phosphatidylcholine O-42:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a (13Z,16Z)-docosadienoic acid.	N/A
94204	The molecule is a pentacyclic triterpenoid, a member of phytosterols and a 3beta-sterol. It has a role as a plant metabolite. It derives from a hydride of a lanostane.	N/A
71296178	The molecule is a branched amino heptasaccharide comprising a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues linked respectively (2->3), (1->4), (1->3) and (1->4), to each N-acetyl-beta-D-glucosamine residue of which is linked (1->3) an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.	N/A
71668261	The molecule is an organic cation obtained by protonation of the secondary amino function of vilanterol. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a vilanterol.	N/A
118797956	The molecule is an L-arginyl ester obtained by formal condensation of the carboxy group of L-arginine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-arginyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.	N/A
6324616	The molecule is a member of the class of rifamycins that is rifamycin SV lacking the O-methyl group at position 27. It has a role as a bacterial metabolite. It is an acetate ester, a cyclic ketal, a lactam, a macrocycle, a polyphenol and a member of rifamycins. It is a conjugate acid of a rifamycin SV(1-).	N/A
67550006	The molecule is a brassinosteroid, a 2alpha-hydroxy steroid, a 3alpha-hydroxy steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a 6-oxo steroid. It has a role as a plant growth stimulator.	N/A
6971029	The molecule is zwitterionic form of L-kynurenine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is an enantiomer of a D-kynurenine zwitterion. It is a tautomer of a L-kynurenine.	N/A
45266513	The molecule is a member of the class of coumarins that is 7-hydroxy-4-methoxy-3-methylcoumarin substituted by a 2,4-dihydroxyphenyl group at position 3. Isolated from the roots of Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite. It is a member of coumarins, an aromatic ether and a member of resorcinols.	N/A
1058	The molecule is an inorganic anion obtained by removal of one proton from diphosphoric acid. It is a phosphorus oxoanion and an acyclic phosphorus acid anhydride. It is a conjugate base of a diphosphoric acid. It is a conjugate acid of a diphosphate(2-).	N/A
24778759	The molecule is a phosphatidylcholine 38:2 in which the acyl groups specified at positions 1 and 2 are (15Z)-tetracosenoyl and (9Z)-octadecenoyl respectively. It derives from an erucic acid and an oleic acid.	N/A
72551546	The molecule is a single-strand DNA oligonucleotide comprised of four deoxyadenosine, eight deoxycytidine, four thymidine and two deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence C-C-C-G-T-C-C-A-T-A-A-T-C-A-C-T-C-G. (PDB entry: 3VW3).  Generate a caption for the molecule: CC1=CN(C(=O)NC1=O)[C@H]2C[C@H]3[C@H](O2)COP(=O)(O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O[C@H]7C[C@H](N8C=C(C(=O)N(C8=O)CCSSCCN9C(=O)C(=CN(C9=O)[C@H]1C[C@@H]([C@H](O1)COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@H](N2C=C(C(=O)N(C2=O)CCSSCCN2C(=O)C(=CN(C2=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O[C@H]2C[C@@H](O[C@@H]2COP(=O)(O[C@H]2C[C@@H](O[C@@H]2COP(=O)(O[C@H]2C[C@@H](O[C@@H]2COP(=O)(O[C@H]2C[C@@H](O[C@@H]2COP(=O)(O[C@H]2C[C@@H](O[C@@H]2COP(=O)(O[C@H]2C[C@@H](O[C@@H]2COP(=O)(O3)O)N2C=C(C(=O)NC2=O)C)O)N2C=NC3=C(N=CN=C32)N)O)N2C=NC3=C(N=CN=C32)N)O)N2C=NC3=C2N=C(NC3=O)N)O)N2C=CC(=NC2=O)N)O)N2C=NC3=C2N=C(NC3=O)N)O)O)C)C)O[C@@H]1CO)O)N1C=CC(=NC1=O)N)O)N1C=NC2=C1N=C(NC2=O)N)O)N1C=NC2=C1N=C(NC2=O)N)O)N1C=NC2=C(N=CN=C21)N)O)N1C=C(C(=O)NC1=O)C)O)N1C=NC2=C(N=CN=C21)N)O)N1C=CC(=NC1=O)N)O)N1C=CC(=NC1=O)N)O)N1C=NC2=C(N=CN=C21)N)O)N1C=CC(=NC1=O)N)O)N1C=NC2=C1N=C(NC2=O)N)O)O)C)C)O[C@@H]7CO)O)N1C=CC(=NC1=O)N)O)N1C=NC2=C(N=CN=C21)N)O)N1C=CC(=NC1=O)N)O)	N/A
23668197	The molecule is an inorganic sodium salt having hypochlorite as the counterion. It has a role as a disinfectant and a bleaching agent. It contains a hypochlorite.	N/A
213031	The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 3,3-dimethylcyclohexanecarboxylic acid with the amino group of 2,3-dichloro-5-hydroxyphenylamine. It is an aromatic amide, a dichlorobenzene, a member of phenols and a tertiary carboxamide.	N/A
120282	The molecule is a member of the class of phenazines that is 5,10-dihydrophenazine substituted at position 1 by an aminocarbonyl group. It has a role as a bacterial metabolite. It is a member of phenazines and a monocarboxylic acid amide. It is a conjugate base of a 5,10-dihydrophenazine-1-carboxamide(1+).	N/A
70678657	The molecule is a beta-D-glucosiduronic acid in which the anomeric hydroxy hydrogen is replaced by a [(2R)-2-(2-phenyl-1,2,3,4-tetrahydropyrimidin-5-ylidene)ethyl]amino group. It is a beta-D-glucosiduronic acid and a pyrimidine derivative. It derives from a beta-D-glucuronic acid.	N/A
91828275	The molecule is dicarboxylate anion of (S)-2-hydroxy-4-oxoglutaric acid. It is a conjugate base of a (S)-2-hydroxy-4-oxoglutaric acid.	N/A
9294	The molecule is a member of the class of the class of phenylethanolamines that is (1S)-2-(methylamino)-1-phenylethan-1-ol in which the pro-S hydrogen at position 2 is replaced by a methyl group. It has a role as a sympathomimetic agent, an anti-asthmatic drug, a bronchodilator agent, a vasoconstrictor agent, a central nervous system drug, a nasal decongestant, a xenobiotic and a plant metabolite. It is a secondary alcohol, a secondary amino compound and a member of phenylethanolamines. It is a conjugate base of a (-)-ephedrine(1+).	N/A
5282075	The molecule is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone which is substituted by additional hydroxy groups at the 5 and 3' positions, and by a methoxy group at the 4' position. It is a member of 7-hydroxyisoflavones, a member of 4'-methoxyisoflavones and a member of 3'-hydroxyisoflavones. It is a conjugate acid of a calycosin(1-).	N/A
440233	The molecule is a member of the class of phosphoethanolamines that is ethanolamine having a phospho group attached at position 2 as well as a methyl group attached at position 1. It has a role as a mouse metabolite. It is a member of phosphoethanolamines, a secondary amino compound and an ether. It is a conjugate acid of a 1-methyl-2-phosphoethanolaminium.	N/A
11657899	The molecule is an N-sulfonylurea that is N-[o-(trifluoromethyl)benzoyl]sulfonylurea in which one of the hydrogens attached to the non-sulfonylated nitrogen has been replaced by a 4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl group. A herbicide used for the control of broadleaf weeds in wheat, barley and oats. It has a role as an agrochemical, a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a N-sulfonylurea, a member of 1,3,5-triazines and an aromatic ether. It derives from a (trifluoromethyl)benzene.	N/A
51351777	The molecule is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N(alpha)-acetyl-L-arginine; major species at pH 7.3. It is a conjugate base of a N(alpha)-acetyl-L-arginine.	N/A
10624721	The molecule is a monomethoxyflavanone that is (2S)-7-methoxyflavanone substituted at position 8 by a [(2E)-3-(phenylmethyl)prop-2-enoyl]oxy group and at position 3 by a 2,6-dimethyloxypyran-3-yl group. Isolated from Tephrosia purpurea, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a monomethoxyflavanone, an enoate ester, a member of oxolanes and a secondary alcohol.	N/A
133019	The molecule is a steroid alkaloid that is 5beta-cholest-7-en-3beta-ol carrying an additional amino substituent at position 22. It has a role as a plant metabolite. It is a steroid alkaloid, a 3beta-hydroxy steroid, a cholestanoid and a 22-amino steroid.	N/A
90657282	The molecule is a hydroxypyridine that is pyridine substituted by a hydroxy group at positions 2 and 5 and oxo groups at positions 3 and 6. It is an intermediate metabolite in the shikimate pathway. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a hydroxypyridine and a pyridone. It is a conjugate acid of a 3,6-dihydroxypyridine-2,5-dione(1-).	N/A
20056425	The molecule is an ethyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has R configuration. It is the most active enantiomer of the (racemic) herbicide haloxyfop and is used (particularly as the corresponding methyl and ethoxyethyl ester proherbicides (haloxyfop-P-methyl and haloxyfop-P-etotyl, respectively) to control annual and perrenial grasses in a variety of crops. It has a role as a phenoxy herbicide, an agrochemical and an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is an enantiomer of a (S)-haloxyfop.	N/A
10073180	The molecule is a member of the class of tetracenequinones that is norsolorinic acid attached to a (1R,2S,3R,4S)-4-amino-2,3,4,6-tetradeoxy-alpha-L-galactopyranosyl residue at position 8 via a glycosidic linkage. It is isolated from the culture broth of Nocardia brasiliensis and exhibits antibacterial activity against Gram-positive bacteria. It has a role as a metabolite and an antibacterial agent. It is a member of phenols, a tetracenequinone, a monosaccharide derivative, an aminoglycoside, a monosaccharide conjugate and a carbopolycyclic compound. It derives from a norsolorinic acid.	N/A
54711003	The molecule is a pyridazinone that is pyridazin-3(2H)-one which is substituted at positions 2, 4, and 5 by amino, chloro, and (2E,4E)-5-hydroxy-3-oxohexa-2,4-dienoyl groups, respectively. It is an enol, an enoic acid, a monocarboxylic acid, a pyridazinone, a primary amino compound and an organochlorine compound. It is a conjugate acid of a 5-amino-4-chloro-2-(2-hydroxymuconoyl)pyridazin-3(2H)-one(2-).	N/A
5702609	The molecule is a 2-trans-abscisic acid in which the stereocentre adjacent to the enone double bond has S-configuration, whilst that adjacent to the carboxylic acid group has R-configuration. It is an enantiomer of a (2S,5R)-2-trans-abscisic acid.	N/A
91825629	The molecule is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 13-methyl-2-oxotetradecyl group.	N/A
71297545	The molecule is an amino octasaccharide in which two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine tetrasaccharide chains are linked (1->6) and (1->3) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine trisaccharide. It is a glucosamine oligosaccharide and an amino octasaccharide.	N/A
5312351	The molecule is a medium-chain, cis-alpha,beta-unsaturated, straight-chain fatty acid with an omega-carboxy group. It has a role as an Escherichia coli metabolite. It is a medium-chain fatty acid, a straight-chain fatty acid and a cis-2,3-unsaturated fatty acid. It is a conjugate acid of a cis-4-decenoate.	N/A
5365371	The molecule is a primary fatty amide resulting from the formal condensation of the carboxy group of (13Z)-docosenoic acid with ammonia. It derives from an erucic acid.	N/A
126456511	The molecule is a monocarboxylic acid anion that is the conjugate base of 12-[(9Z)-octadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-[(9Z)-octadecenoyloxy]octadecanoic acid.	N/A
24779116	The molecule is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are docosanoyl and (11Z)-eicosenoyl respectively. It derives from a docosanoic acid and an (11Z)-icos-11-enoic acid.	N/A
15385440	The molecule is an anthocyanin cation consisting of malvidin having a 6-O-acetyl-beta-D-glucosyl residue attached at the 3-hydroxy position. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation and an O-acyl carbohydrate. It derives from a malvidin. It is a conjugate acid of a malvidin 3-O-6''-O-acetyl-beta-D-glucoside betaine.	N/A
25200933	The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-6-sulfoquinovose; major species at pH 7.3. It is a conjugate base of an UDP-6-sulfoquinovose.	N/A
12228	The molecule is an isocyanate comprising a benzene core with isocyanato and methyl substituents ortho to each other. It has a role as a hapten. It is a member of isocyanates and a member of toluenes.	N/A
56927956	The molecule is the organosulfonate oxoanion that is the trianion formed from Reactive Blue 5 quinol form by loss of three protons from the sulfo groups; major microspecies at pH 7.3. It is a conjugate base of a Reactive Blue 5 quinol form.	N/A
74989	The molecule is a hydroxy-1,4-naphthoquinone that is ethane in which one of the carbons is substituted by a 2-cyclohexyl-4-(p-chlorophenyl)cyclohex-1-en-1-yl group and by an oxo group, while the other is substituted by a hydroxy group and a 2-oxo-1,4-naphthoquinon-5-yl group. It is a secondary alcohol, a member of monochlorobenzenes and a hydroxy-1,4-naphthoquinone.	N/A
160453	The molecule is a dicarboxylic acid comprising (S)-malonic acid having a 1,3-dioxoisoindol-2-yl group at the 2-position. It derives from a (S)-malonic acid. It is a conjugate acid of a (S)-thalidomide(2-). It is an enantiomer of a (R)-thalidomide.	N/A
50900596	The molecule is a diterpene lactone isolated from Podocarpus latifolius and has been shown to exhibit inhibitory activity against activator protein 1 (AP-1). It has a role as a metabolite and an AP-1 antagonist. It is a diterpene lactone, a member of phenols, a tertiary alcohol and a tetracyclic diterpenoid.	N/A
115254	The molecule is a member of the class of pantetheines that is an amide formed from D-pantetheine and glutamic acid. It has a role as a mouse metabolite. It is a member of pantetheines and a dicarboxylic acid monoamide. It derives from a D-pantetheine and a glutamic acid. It is a conjugate acid of a D-pantetheine 4'-phosphate(2-).	N/A
16069997	The molecule is a long-chain monounsaturated fatty acid anion that is the conjugate base of (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid arising from deprotonation of the carboxylic acid function. It is a long-chain fatty acid anion and a monounsaturated fatty acid anion. It is a conjugate base of a (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid.	N/A
56927836	The molecule is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 13-methyltetradec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.	N/A
16498	The molecule is a member of the class of catechols that is catechol in which the hydrogen at position 3 is replaced by an isopropyl group. It is a chemical component in tobacco. It has a role as a bacterial xenobiotic metabolite.	N/A
53477667	The molecule is an organophosphate oxoanion that is the trianion arising from deprotonation of the carboxylic acid and phosphate groups of beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol. It is a conjugate base of a beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol.	N/A
5352001	The molecule is a dimethoxyflavone that is the 3,4'-dimethyl ether derivative of quercetin. Isolated from Combretum quadrangulare, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a dimethoxyflavone and a dihydroxyflavone. It derives from a quercetin.	N/A
90659817	The molecule is a peptide anion obtained by removal of protons from the carboxy and hydroxyamino groups of coelichelin; major species at pH 7.3. It is a conjugate base of a coelichelin.	N/A
25201322	The molecule is zwitterionic form of N(beta)-(N-acetyl-beta-D-glucosaminyl)-L-asparagine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a N(beta)-(N-acetyl-beta-D-glucosaminyl)-L-asparagine.	N/A
25200643	The molecule is an organic cation that is the conjugate acid of pseudooxynicotine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a pseudooxynicotine.	N/A
9547072	The molecule is a 1-acylglycerol phosphoethanolamine in which the acyl group is specified as oleoyl and the aminoethyl hydrogen is replaced by a (3-aminopropoxy)(hydroxy)phosphoryl group. It is an organic phosphoramidate and a 1-acylglycerol phosphoethanolamine. It derives from an oleic acid.	N/A
7420	The molecule is a monohydroxybenzoic acid that is benzoic acid with a hydroxy group at the 3-position. It is obtained from the bark of the white willow and wintergreen leaves. It has a role as an antiinfective agent, an antifungal agent, a keratolytic drug, an EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor, a plant metabolite, an algal metabolite and a plant hormone. It is a conjugate acid of a 3-hydroxybenzoate.	N/A
15341631	The molecule is a brassinosteroid that is 5alpha-campestane bearing an oxo group at position 3 and a hydroxy group at position 24 (the 24S stereoisomer). It has a role as a plant metabolite. It is a brassinosteroid, a 24-hydroxy steroid and a 3-oxo-Delta(4) steroid. It derives from a hydride of a 5alpha-campestane.	N/A
129011055	The molecule is a glycoside that consists of an N-formyl-2-O-methyl-alpha-D-perosamine residue and two N-formyl-alpha-D-perosamine residues linked sequentially (1->2) and (1->3) and linked at the reducing end glycosidically to a 5-(5-aminopentyl)-alpha-D-mannose residue. It is a glycoside, a trisaccharide derivative and a member of formamides.	N/A
71581194	The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA.	N/A
3476	The molecule is a member of the class of pyrroles that is 1-methyl-1H-pyrrole-2,5-dione in which the nitrogen has been substituted by a 2-[4-(4-carbamoylcyclohexyl)sulfamoyl]ethyl group and a propyl group. It is a hypoglycemic drug used for the treatment of type II diabetes. It has a role as a hypoglycemic agent, an insulin secretagogue and a PPAR-alpha agonist. It is a sulfonamide, a member of pyrroles and a member of ureas.	N/A
24778624	The molecule is a phosphatidylcholine 32:2 in which the acyl groups specified at positions 1 and 2 are tetradecanoyl and (9Z,12Z)-octadecadienoyl respectively. It is a phosphatidylcholine 32:2 and a tetradecanoate ester. It derives from a linoleic acid.	N/A
44602469	The molecule is a organosulfate oxoanion obtained by deprotonation of the sulfo groups of genistein 7-O-(6-O-sulfo-beta-D-glucoside). It is a conjugate base of a genistein 7-O-(6-O-sulfo-beta-D-glucoside).	N/A
5242254	The molecule is a hydracid. It is a conjugate acid of a selenocyanate. It is a tautomer of an isoselenocyanic acid.	N/A
56955919	The molecule is a thiosulfate oxoanion resulting from the removal of a proton from one of the thiosulfate OH groups of thiosultap. It is a conjugate base of a thiosultap(1-). It is a conjugate acid of a thiosultap(2-).	N/A
57339249	The molecule is an organic cation obtained by protonation of metronidazole. It is a conjugate acid of a metronidazole.	N/A
195870	The molecule is the acidic form of phosphoglycolic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a phosphoglycolate(2-).	N/A
2090	The molecule is a triazene derivative that is triazene-1,5,10-triazine substituted by amino groups at positions 2, 6 and 11 and a 1,5-di(2-aminopropyl)pentane group at position 3. It has a role as an antifungal agent, an environmental contaminant and a xenobiotic. It is a triazene derivative, a carboxamidine and an aromatic amine.	N/A
54503904	The molecule is an L-alanine derivative obtained by formal condensation of the carboxy group of 3-cyano-2,2-dimethylbutanoic acid with the amino group of (R)-1-(2,4-dichlorophenyl)ethylamine. It is a dichlorobenzene, a L-alanine derivative, a secondary carboxamide, a tertiary carboxamide and a nitrile.	N/A
5327035	The molecule is a polyprenylhydroquinone that is 2-methylbenzene-1,4-diol substituted by a geranylgeranyl group at position 6. It is a polyprenylhydroquinone and a member of hydroquinones.	N/A
53957446	The molecule is a nucleoside monophosphate analogue that is 6-azathymidine substituted at position 5' by a monophosphate group. It has a role as a Mycoplasma genitalium metabolite. It is a nucleoside monophosphate analogue and a N-glycosyl-1,2,4-triazine. It derives from a 6-azathymine. It is a conjugate acid of a 6-azathymidine 5'-monophosphate(2-).	N/A
40490662	The molecule is an 8,9-EET in which the epoxy moiety has 8R,9S-configuration. It has a role as a vasoconstrictor agent and a rat metabolite. It is a conjugate acid of an (8R,9S)-EET(1-). It is an enantiomer of an (8S,9R)-EET.	N/A
70698075	The molecule is a quassinoid isolated from Quassia indica and Samadera indica and has been shown to exhibit antimalarial and cytotoxic activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enol, an enone, an organic heterotetracyclic compound, a quassinoid, a secondary alcohol and a triol.	N/A
70164	The molecule is a benzoate ester that is methyl benzoate substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It has a role as a plant metabolite. It is a benzoate ester, a member of phenols and a dimethoxybenzene. It derives from a methyl vanillate.	N/A
51651466	The molecule is a (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoate in which the chiral centres at positions 19 and 20 both have R-configuration. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z,19R,20R)-19,20-epoxydocosapentaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoate.	N/A
53297328	The molecule is a cyclic hexapeptide echinocandin antibiotic isolated from Aspergillus spp. By inhibiting the conversion of lanosterol to ergosterol, it invades a fungus' ability to synthesize cell walls. A modified form of echinocandin B, it is an antimycotic agent against Candida albicans. It has a role as an antiinfective agent. It is an echinocandin and an antibiotic antifungal drug.	N/A
306131	The molecule is a branched-chain amino acid that consists of alanine in which one of the methyl hydrogens is substituted by a tert-butyl group. It has a role as a plant metabolite and a mouse metabolite. It is a branched-chain amino acid and an alpha-amino acid. It contains a tert-butyl group. It is a conjugate base of a valinium. It is a conjugate acid of a valinate.	N/A
24798705	The molecule is a 2-trans-abscisate obtained by removal of a proton from the carboxy group of 2-trans-abscisic acid. It is a conjugate base of a 2-trans-abscisic acid.	N/A
70697965	The molecule is a polycyclic cage that is the methyl ester derivative of platencin A3. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a polycyclic cage, a secondary alcohol, a member of resorcinols, an aromatic amide, a methyl ester and a secondary carboxamide. It derives from a platencin A3.	N/A
135398696	The molecule is a member of pyrazines. It has a role as a member of oxidized luciferins. It derives from an Oplophorus luciferin.	N/A
56936054	The molecule is a fatty amide resulting from the formal condensation of the carboxy group of palmitoleic acid with ammonia. It derives from a palmitoleic acid.	N/A
54580211	The molecule is a quercetin O-glucoside that is quercetin 7-O-beta-D-glucoside carrying an additional beta-D-glucosyl residue at position 3'. Isolated from Grevillea, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a beta-D-glucoside, a monosaccharide derivative, a polyphenol and a quercetin O-glucoside.	N/A
6610292	The molecule is a carboxylic ester resulting from the formal condensation of the carboxylic acid group of (3R,5S)-3-hydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-2,5-dihydro-1H-pyrrol-2-one with the amino group of L-aspartic acid. It is a L-aspartic acid derivative, a secondary alcohol, a gamma-lactam, a carboxylic ester, a dicarboxylic acid monoamide and a non-proteinogenic L-alpha-amino acid. It derives from a (3R,5S)-3-hydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-2,5-dihydro-1H-pyrrol-2-one and a L-aspartic acid.	N/A
45266570	The molecule is an acyl-CoA(4-) that is the tetraanion of isobutyryl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of an isobutyryl-CoA.	N/A
72190300	The molecule is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 5-hydroxypalmitic acid. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and a 5-hydroxypalmitic acid. It is a conjugate acid of a 5-PAHSA(1-).	N/A
119058179	The molecule is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It has a role as a mouse metabolite. It derives from a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It is a conjugate acid of a S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine(2-).	N/A
57339313	The molecule is a trisaccharide consisting of two alpha-D-mannopyranose residues and an alpha-D-glucopyranose residue joined in sequence by (1->2) and (1->3) glycosidic bonds. It derives from an alpha-D-Manp-(1->2)-alpha-D-Manp and an alpha-D-Glcp-(1->3)-alpha-D-Manp.	N/A
135926623	The molecule is trianion of L-lactyl-2-diphospho-5'-guanosine arising from deprotonation of carboxy and diphosphate groups; major species at pH 7.3. It is a conjugate base of a L-lactyl-2-diphospho-5'-guanosine.	N/A
3080627	The molecule is a ketotetrose that is hexane-1,5-diol in which the hydrogen at position 2 is replaced by an oxo group (the 4S,5R-stereoisomer). It has a role as a human metabolite. It is a ketotetrose, a ketone and a pentitol derivative.	N/A
6862	The molecule is a naphthylacetic acid carrying a 1-naphthyl substituent at position 2. It is a conjugate acid of a 2-naphthylacetate.	N/A
90659076	The molecule is a steroid acid anion that is the conjugate base of 3beta-hydroxy-4alpha-formyl-5alpha-cholest-8-ene-4alpha-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxy-4alpha-formyl-5alpha-cholest-8-ene-4alpha-carboxylic acid.	N/A
126843503	The molecule is a ribonic acid having a phosphate group at the 5-position. It has a role as a mouse metabolite. It is a monocarboxylic acid and a ribonic acid. It is a conjugate acid of a 5-phosphonato-D-ribonate.	N/A
443992	The molecule is an N-acyl-L-amino acid that is L-glutamic acid in which one of the amine hydrogens is substituted by an acetyl group. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite. It is a N-acetyl-L-amino acid and a N-acyl-L-glutamic acid. It derives from a L-glutamic acid. It is a conjugate acid of a N-acetyl-L-glutamate(1-).	N/A
135398664	The molecule is an imidazopyrazine that is imidazo[1,2-a]pyrazin-5(7H)-one which is substituted at positions 2, 6, and 8 by 4-hydroxyphenyl, phenyl, and benzyl groups, respectively. It has a role as a luciferin. It is an imidazopyrazine and a member of phenols. It derives from a hydride of an imidazo[1,2-a]pyrazine.	N/A
92136105	The molecule is an alpha,beta-unsaturated monocarboxylic acid that is tridecanoic acid that has been dehydrogenated to introduce a double bond with Z configuration between positions 2 and 3. It is an alpha,beta-unsaturated monocarboxylic acid, a long-chain fatty acid and a monounsaturated fatty acid.	N/A
44263840	The molecule is a tetrasaccharide derivative that consists of a 2-O-demethyl-4-[(2S)-3-amino-2-{[(2S)-3-(4-{N-acetyl-beta-D-amino-3-sulfanylpropyl]amino}but-2-enoyl]amino}-2-hydroxy-4-oxocyclohex-3-en-1-yl]-N-methyl-beta-D-amino cyclohex-3-en-1-yl moiety attached to the terminal carbon of a trisaccharide unit consisting of two 2-acetamido-2-deoxy-beta-D-glucopyranosyl residues and a 2-acetamido-2-deoxy-alpha-L-idopyranosyl residue linked sequentially (1->3) and (1->4). It is a glycoside, a trisaccharide derivative and a tetrasaccharide derivative. It derives from a 2-O-demeth	N/A
23519621	The molecule is a 1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione that has (S)-configuration. It is an enantiomer of a (R)-lisofylline.	N/A
71581225	The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.	N/A
24779323	The molecule is a phosphatidylcholine O-34:0 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and hexadecanoyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a phosphatidylcholine O-34:0. It derives from a hexadecanoic acid.	N/A
10047486	The molecule is a cytochalasin isolated from a fungus Phoma sp. that has been shown to possess potent inhibitory activity against HT-29 colonic adenocarcinoma cells. It has a role as an antineoplastic agent and a fungal metabolite. It is a macrolide antibiotic, an organic heterotricyclic compound and a cytochalasin.	N/A
6992031	The molecule is the (S)-(-)-enantiomer of bupivacaine(1+). It is a conjugate acid of a dextrobupivacaine. It is an enantiomer of a levobupivacaine(1+).	N/A
11106	The molecule is a member of the class of aminoacridines that is 2-aminoadridine carrying methyl and dimethylamino substituents at positions 6 and 8 respectively. The hydrochloride salt is the histological dye 'neutral red'. It has a role as a histological dye and a fluorochrome. It is an aromatic amine, a tertiary amino compound and a member of aminoacridines. It is a conjugate base of a neutral red(1+).	N/A
49791961	The molecule is trianionic form of 5-(carboxymethyl)-2-hydroxyuracil having anionic carboxy groups and a 5-hydroxy substituent. It is an oxo carboxylic acid anion and a pyranone oxoanion. It is a conjugate base of a 5-(carboxymethyl)-2-hydroxyuracil.	N/A
91850734	The molecule is a glucotriose consisting of two alpha-D-glucopyranose residues and a beta-D-glucopyranose residue joined in sequence by (1->3) and (1->4) glycosidic bonds. It derives from an alpha-D-Glcp-(1->3)-alpha-D-Glcp and an alpha-cellobiose.	N/A
71581011	The molecule is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z)-eicosenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of an (11Z)-eicosenoyl-CoA.	N/A
17969016	The molecule is a methylcatechol that is 4-methylcatechol in which the hydrogen at position 5 has been replaced by a nitro group. It is a methylcatechol and a nitrotoluene.	N/A
3955344	The molecule is an organic sodium salt that is the monosodium salt of 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid. It forms bright red lakes with calcium and is a useful red nuclear staining lake with aluminum. It has a role as a histological dye and a fluorochrome. It contains a 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate.	N/A
135567331	The molecule is a purine ribonucleoside 5'-monophosphate that is GMP in which the 2'-hydroxy group has been converted into the corresponding adenosine 5'-monophosphate derivative. It is a purine ribonucleoside 5'-monophosphate and a glycosyladenosine 5'-phosphate. It derives from a GMP. It is a conjugate acid of a Gp[2'-5']Ap[3'].	N/A
69310	The molecule is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by caprylic acid. It has a role as a metabolite. It is a triglyceride and a decanoate ester.	N/A
25273632	The molecule is a 1-[2-(2,4-dichlorophenyl)-2-{[4-(2,4-dichlorophenyl)butan-2-yl]oxy}ethyl]imidazole that is the (S)-enantiomer of isoconazole. It is a conjugate base of a (S)-isoconazole(1+). It is an enantiomer of a (R)-isoconazole.	N/A
71768071	The molecule is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.	N/A
71297718	The molecule is a branched amino oligosaccharide comprising two fucosyl residues, four galactose residues and three N-acetylglucosamine residues, with a glucose residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.	N/A
52937073	The molecule is a member of the class of morpholines that is morpholine substituted at position 3 by a butoxycarbonyl group and at position 4 by an ethyl group. The corresponding ethyl ester, bupivacaine, is a local anaesthetic. It has a role as a local anaesthetic, an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor and an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor. It is a carbamate ester, a member of morpholines and a tertiary amino compound.	N/A
16656807	The molecule is a benzoylthioacetaldehyde having hydroxy substituents at the 3- and 4-positions and a thioacetaldehyde moiety at the 5-position. It has a role as an Escherichia coli metabolite. It is a benzohydroxymethyl ketone and a benzothioacetaldehyde.	N/A
11953816	The molecule is an O-acyl-L-carnitine in which the acyl group is specified as palmitoyl (hexadecanoyl). It has a role as a human metabolite. It derives from a hexadecanoic acid.	N/A
11459958	The molecule is a hydroxyisoflavanone that is isoflavanone with hydroxy substituents at positions 2, 7 and 4'. It is a hydroxyisoflavanone and a secondary alpha-hydroxy ketone.	N/A
131953079	The molecule is a tripeptide comprising in sequence alpha-aspartyl, lysyl residue and beta-alanyl residues, to the nitrogen of the aspartyl residue of which are linked both a methyl group and a 7-nitro-2,1,3-benzoxadiazol-4-yl moiety in which the nitrogen of the diazole ring is substituted by a hexahydropyrrolo[1,2-b]imidazole-4-carboxamide moiety. It has a role as a peptide probe.	N/A
24779559	The molecule is a 1-acyl-2-linoleoyl-sn-glycerol 3-phosphate(2-) in which the 1-acyl substituent is specified as stearoyl. It derives from an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphate(2-).	N/A
71464606	The molecule is a tetrapeptide composed of L-arginine, L-asparagine, L-glutamine, and L-arginine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-asparagine, a L-glutamine and a L-arginine.	N/A
91666414	The molecule is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl; major species at pH 7.3. It is a conjugate base of a N-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphoethanolamine.	N/A
2859799	The molecule is the ethyl ester of 4-{[(4-methoxybenzyl)amino]methyl}-2-methyl-3-thiopyridine-5-carboxylic acid. It is a pyridinecarboxylate ester, a member of pyridines, a thiopyridine, an aromatic ether, a secondary amino compound and an ethyl ester.	N/A
86289844	The molecule is an omega-hydroxy fatty acid ascaroside that is oscr#14 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. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#14 and a (3R)-3,9-dihydroxynonanoic acid. It is a conjugate acid of a bhos#14(1-).	N/A
11570897	The molecule is a disaccharide derivative that is isovitexin substituted at position 2'' on the glucose ring by a beta-D-glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a disaccharide derivative, a trihydroxyflavone and a polyphenol. It derives from an isovitexin.	N/A
33637	The molecule is a member of the class of toluenes that is toluene in which the hydrogen ortho to the methyl group has been replaced by a methoxy group. It is the major scent compound of many rose varieties. It has a role as a fragrance and a plant metabolite. It is a member of toluenes and a member of methoxybenzenes.	N/A
50900595	The molecule is a diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpenoid, a member of phenols, a cyclic acetal and a cyclic ether.	N/A
708857	The molecule is a member of the class of piperazines that is piperazine in which the hydrogens attached to nitrogen are replaced by a methyl group and a 2-(2-thienyl)ethenyl group respectively. It has a role as a H1-receptor antagonist, an anti-allergic agent, an anti-asthmatic drug, a bronchodilator agent, an anti-inflammatory drug, an antineoplastic agent, an EC 2.7.11.13 (protein kinase C) inhibitor and a platelet aggregation inhibitor. It is a member of piperazines, an olefinic compound, a member of thiophenes and a tertiary amino compound.	N/A
6422	The molecule is a monocarboxylic acid that is acetic acid in which the methyl hydrogens are replaced by fluorines. It has a role as an EC 4.2.1.3 (aconitate hydratase) inhibitor. It is a monocarboxylic acid and an organofluorine compound. It derives from an acetic acid. It is a conjugate acid of a perfluoroacetate.	N/A
34633	The molecule is a member of the class of phenothiazines that is 10H-phenothiazine which is substituted by a 2-(morpholin-4-yl)ethylidene group at position 10 and an (ethoxycarbonyl)nitrilo group at position 3. It has a role as an anti-arrhythmia drug. It is a member of phenothiazines, a carbamate ester, a member of morpholines and a carboxylic ester.	N/A
135340	The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and acetyl respectively. It derives from an octadecanoic acid and an acetic acid.	N/A
25018459	The molecule is a homodetic cyclic peptide composed of L-alanyl, L-tryptophyl, L-asparaginyl, L-threonyl, L-prolyl and L-prolyl residues joined in sequence and cyclised head-to-tail. It has a role as a metabolite and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor.	N/A
72551570	The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,13Z)-3-hydroxyicosenoic acid It is a (R)-3-hydroxyacyl-CoA, a long-chain fatty acyl-CoA, a 3-hydroxy fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3R,13Z)-3-hydroxyicosenoyl-CoA(4-).	N/A
5459852	The molecule is a sulfonium betaine that is the conjugate base of S-adenosyl-4-methylthio-2-oxobutanoic acid, arising from deprotonation of the carboxy group. It derives from a 4-methylthio-2-oxobutanoate. It is a conjugate base of a S-adenosyl-4-methylthio-2-oxobutanoic acid.	N/A
3202	The molecule is a tertiary amine that is the 3-hydroxy derivative of edrophonium. It has a role as a cholinergic antagonist, a cholinesterase inhibitor, a mydriatic agent, a parasympatholytic, a muscarinic antagonist and a diagnostic agent. It is a member of phenols and a tertiary amine. It derives from an edrophonium.	N/A
11751458	The molecule is a tetracyclic diterpenoid with formula C21H20O5 that is isolated from several species of Pseudopaladium. It has a role as an antineoplastic agent and a fungal metabolite. It is an aromatic ether, a tetracyclic diterpenoid, a gamma-lactone, a cyclic ether, a cyclic ketone and a member of 1,4-benzoquinones.	N/A
70678949	The molecule is a phosphatidylinositol mannoside having an alpha-D-mannosyl residue at the 2-position of the inositol and a 1,2-di-O-palmitoyl-sn-glycero-3-phosphono group at the 1-position. It has a role as an epitope.	N/A
40490684	The molecule is a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoate.	N/A
72551537	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA(4-).	N/A
25201337	The molecule is an organic anion obtained by selective deprotonation of the 2- and 7-hydroxy groups of norsolorinic acid. It is a conjugate base of a norsolorinic acid and a norsolorinate(1-).	N/A
91847929	The molecule is a glycosylglucose consisting of beta-D-xylopyranose and beta-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and a beta-D-xylose.	N/A
129320424	The molecule is a butenolide that is (5R)-5-hydroxy-2,5-dihydrofuran-3-one substituted at position 4 by a 6-methylheptanoyl group and at position 5 by a phosphoethanolamine moiety. It has a role as a bacterial metabolite. It is a butenolide, a phosphate monoester and a ketone.	N/A
71627193	The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of a (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA.	N/A
10129879	The molecule is the stable isotope of potassium with relative atomic mass 38.903938, 26.9 atom percent natural abundance and nuclear spin 3/2.	N/A
8421	The molecule is an ethanolamine compound having methoxy substituents at the 3- and 4-positions. It has a role as a neurotoxin, a human metabolite, a mouse metabolite and a plant metabolite. It is a member of ethanolamines, a dimethoxybenzene and a primary amino compound.	N/A
135563735	The molecule is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of 11a-hydroxy-12-iodotetracycline; major species at pH 7.3. It is a zwitterion and an an 11a-hydroxytetracyline zwitterion.	N/A
86289542	The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of Delta(4)-dafachronic acid. It derives from a Delta(4)-dafachronic acid. It is a conjugate acid of a Delta(4)-dafachronoyl-CoA(4-).	N/A
40473161	The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a prostaglandin D1.	N/A
24848269	The molecule is an organic cation obtained by protonation of the secondary amino function of levobunolol. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a levobunolol. It is an enantiomer of a dextrobunolol(1+).	N/A
21604869	The molecule is a doubly-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-NADHX; major species at pH 7.3. It derives from a NADH(2-). It is a conjugate base of an alpha-NADHX.	N/A
5319013	The molecule is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone which is substituted by methoxy groups at positions 5 and 4' and a prenyl group at position 3'. It has a role as a plant metabolite. It is a member of 7-hydroxyisoflavones, a member of 4'-methoxyisoflavones and a member of 5-methoxyisoflavones. It derives from an isoflavone.	N/A
90657815	The molecule is a carotenoid ether that is spirilloxanthin substituted at position 2 by a hydroxy group. It is a carotenoid ether and a carotenol. It derives from a spirilloxanthin.	N/A
25137933	The molecule is the 6-O-phospho derivative of 1-deoxy-D-threo-hexo-2,5-diulose. It is a ketoaldonic acid phosphate and a diketohexose 6-phosphate. It derives from a hexose 6-phosphate. It is a conjugate acid of a 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate(2-).	N/A
11870411	The molecule is an anthracycline cation that is the conjugate acid of aclacinomycin T, obtained by protonation of the tertiary amino group. It is a conjugate acid of an aclacinomycin T and an aclacinomycin T zwitterion.	N/A
6452296	The molecule is a steroid ester that is the O-succinoyl derivative of 3alpha-hydroxy-11beta-methyl-5beta-progesterone. It is a 20-oxo steroid, a dicarboxylic acid monoester, a steroid ester, a 3alpha-hydroxy steroid and a 3-oxo-Delta(4) steroid. It derives from a succinic acid and a 3alpha-hydroxy-11beta-methyl-5beta-progesterone.	N/A
86290149	The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (25R)-3-oxocholest-4-en-26-oyl-CoA; major species at pH 7.3.	N/A
1286902	The molecule is a member of the class of chromenes that is 2H-1-benzopyran substituted by a hydroxy group at position 7, a methyl group at position 2, an ethyl group at position 4 and a 1-benzothiazol-2-ylmethyl group at position 3 respectively. It has a role as a calcium channel blocker, an anti-asthmatic drug and an anti-inflammatory agent. It is a member of chromenes, a member of 1-benzothiazoles, a cyclic ketone, a member of phenols and a tertiary amino compound.	N/A
56927987	The molecule is an organoammonium salt resulting from the mixing of equimolar amounts of tetramethylamine and acetic acid. It contains a tetramethylammonium and an acetate.	N/A
24906329	The molecule is a 3-hydroxy fatty acyl-CoA in which the 3-hydroxy fatty acyl group is specified as 3-hydroxystearoyl. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 3-hydroxy fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from an octadecanoic acid and a 3-hydroxyoctadecanoic acid. It is a conjugate acid of a 3-hydroxyoctadecanoyl-CoA(4-).	N/A
118987321	The molecule is a sphingomyelin 39:1 obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a docosanoic acid.	N/A
122391246	The molecule is a pentacyclic triterpenoid that is the methyl ester of lansiolic acid. It has been isolated from the twigs of Lansium domesticum. It has a role as an antibacterial agent and a plant metabolite. It is a cyclic terpene ketone, a pentacyclic triterpenoid, a secondary alcohol and a methyl ester. It derives from a lansiolic acid.	N/A
71296143	The molecule is conjugate base of cyanidin 3-O-{6-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-beta-D-xylosyl]-2-O-(6-O-malonyl-beta-D-glucosyl)}-5-O-beta-D-glucoside arising from selective deprotonation of the malonyl carboxy group; major species at pH 7.3. It is a conjugate base of a cyanidin 3-O{6-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-beta-D-xylosyl]-2-O-(6-O-malonyl-beta-D-glucosyl]}-5-O-beta-D-glucoside.	N/A
23676771	The molecule is an organic sodium salt having 3-hydroxybutyrate as the counterion. Used as a therapeutic for treatment of urea cycle disorders. It has a role as a human metabolite and an orphan drug. It contains a 3-hydroxybutyrate.	N/A
45480634	The molecule is a tertiary amine oxide that is the N-oxido derivative of 3-(trimethylsilyl)benzylamine. It is a N-oxide and a tertiary amine oxide. It derives from a 3-(trimethylsilyl)benzylamine.	N/A
20848909	The molecule is an L-alpha-amino acid anion that is the conjugate base of L-kynurenine, obtained by deprotonation of the carboxy group. It is a conjugate base of a L-kynurenine.	N/A
45266584	The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (4-coumaroyl)coenzyme A; major species at pH 7.3. It is a conjugate base of a (4-coumaroyl)coenzyme A.	N/A
86289418	The molecule is the carbohydrate acid derivative anion formed by proton loss from the free carboxy group of alpha-Kdo-(2->8)-alpha-Kdo-OAll It is a conjugate base of an alpha-Kdo-(2->8)-alpha-Kdo-OAll.	N/A
86289508	The molecule is a member of the class of tetracenomycins that is tetracenomycin D2 in which the methoxy group attached to the phenyl ring is replaced by a beta-D-apiosyl group. It has a role as a bacterial metabolite. It is an enone, a cyclic ketone, a tetracenomycin, a member of phenols, an aromatic ether, a beta-D-apioside, an enol ether and a methyl ester. It derives from a tetracenomycin D2.	N/A
11966204	The molecule is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-hex-2-enoic acid. It is a medium-chain fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a trans-hex-2-enoic acid. It is a conjugate acid of a trans-hex-2-enoyl-CoA(4-).	N/A
91855200	The molecule is a branched amino pentasaccharide comprising a linear tetrasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-D-glucosamine residues linked sequentially (1->4), (1->3) and (1->4), to the galactose residue nearest to the reducing end is also linked (1->3) a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit. It is an amino pentasaccharide and a glucosamine oligosaccharide.	N/A
52951404	The molecule is a scalarane sesterterpenoid lactone, a metabolite of marine sponges of the family Thorectidae (order dictyoceratida). It has a role as a metabolite.	N/A
13185	The molecule is an alpha,omega-dicarboxylic acid that is tetradecane substituted by carboxylic acid groups at positions C-1 and C-14. It has a role as a human metabolite. It is a conjugate acid of a tetradecanedioate(2-).	N/A
56965901	The molecule is an aromatic amide obtained by formal condensation of the carboxy group of isobutyric acid with the amino group of 5-(2,6-dichloropyridin-4-yl)-1,3-thiazol-2-amine. It is a member of 1,3-thiazoles, an aromatic amide, a dichloropyridine, an organofluorine compound and a secondary carboxamide. It derives from an isobutyric acid.	N/A
131708333	The molecule is a heparin decasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-b-D-GlcAp-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S. It is a heparin decasaccharide, an oligosaccharide sulfate and an amino decasaccharide.  Based on the above examples, analyse the similarities and differences between the examples and finally generate a caption for the molecule: C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O[C@H]9	N/A
15689656	The molecule is a neolignan that consists of 5,6-dihydro-1H,3H-furo[3,4-c]furan substituted by a 4-hydroxy-3,5-dimethoxyphenyl moiety at position 5, a hydroxy group at position 4 and a 6-deoxy-beta-D-glucopyranosyloxy group at position 3. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a beta-D-glucoside, a dimethoxybenzene, a neolignan, a member of phenols and a furofuran.	N/A
5193	The molecule is a member of the class of barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by a pentan-2-yl and a prop-1-en-3-yl group at position 5.	N/A
3474	The molecule is a benzoate ester obtained by formal condensation of the carboxy group of chloroquine with the primary hydroxy group of glycerol. It has a role as an antimalarial, an antineoplastic agent, an antirheumatic drug, an autophagy inhibitor, an immunosuppressive agent and an anticoronaviral agent. It is a benzoate ester, an aminoquinoline, an organochlorine compound, a secondary amino compound and a glycerol ester. It derives from a chloroquine.	N/A
183138	The molecule is a monomethoxyflavone that is (2S)-flavanone substituted by a hydroxy group at position 2', a methoxy group at position 5', a methyl group at position 6 and a beta-D-glucopyranosyloxy group at position 7. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as an antitubercular agent and a plant metabolite. It is a dihydroxyflavanone, a monomethoxyflavanone, a monosaccharide derivative, a beta-D-glucoside and a member of 4'-methoxyflavanones.	N/A
56655568	The molecule is a tetracyclic diterpenoid isolated from the whole plant of Euphorbia decipiens and exhibits inhibitory activity against prolyl endopeptidase (EC 3.4.21.26). It has a role as a metabolite and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is an acetate ester, a cyclic ether, a tetracyclic diterpenoid, a secondary alcohol and a bridged compound.	N/A
13917464	The molecule is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as hexanoyl. It is a 1-O-acyl-sn-glycero-3-phosphocholine and a hexanoate ester.	N/A
102212	The molecule is a pyrimidine nucleoside having uracil as the nucleobase and a methyl substituent at the 5'-position. It has a role as a metabolite. It derives from a uridine.	N/A
10197842	The molecule is a sulfonium betaine obtained by deprotonation of the carboxy group of S-methyl-L-methionine. Major microspecies at pH 7.3 It is a L-alpha-amino acid zwitterion and a sulfonium betaine. It is a conjugate base of a S-methyl-L-methionine.	N/A
135563649	The molecule is a member of the class of pyranoindolizinoquinolines that is pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14-dione bearing additional methyl and 2-methylbutyl substituents at positions 2 and 11 respectively. It is an inhibitor of poly (ADP-ribose) polymerase and is used (as the camsylate salt) as monotherapy for advanced ovarian cancer and deleterious germline or somatic BRCA mutation. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor and an antineoplastic agent. It is a pyranoindolizinoquinoline, a lactone, a cyclic ketone, a member of phenols and a ring assembly.	N/A
440097	The molecule is an oligosaccharide phosphate that is streptomycin bearing a single monophosphate substituent at position 7'. It is an oligosaccharide phosphate, a member of guanidines, a heterodetic cyclic ketal and a C-glycosyl compound. It derives from a streptomycin. It is a conjugate base of a 7'-O-phosphostreptomycin(2+).	N/A
135495951	The molecule is a hydroxamic acid that is hydrazine in which one of the hydrogens is replaced by a formyl group. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of hydroxamic acids and a one-carbon compound. It derives from a formamide.	N/A
14896	The molecule is a sesquiterpene that is bicyclo[3.1.1]heptane substituted by geminal methyl groups at position 2. It has a role as a plant metabolite and a volatile oil component.	N/A
13891595	The molecule is a tripeptide composed of L-alanine, L-aspartic acid, and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-aspartic acid and a glycine.	N/A
448949	The molecule is a member of the class of oxindoles that is 3-bromooxindole in which the two hydrogens at position 5 have been replaced by a hydroxy group and a (2-nitro-1H-indol-3-yl)methyl group. It has a role as a c-Met tyrosine kinase inhibitor and a nephrotoxic agent. It is a member of oxindoles, a member of nitrobenzenes, a member of phenols, an organobromine compound, a secondary amino compound, an aromatic amine and a secondary allylic alcohol.	N/A
92122	The molecule is 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 3,4,5-trimethoxyphenyl group. It has a role as a plant metabolite, an antineoplastic agent and an apoptosis inducer. It is a lignan, a furonaphthodioxole, a gamma-lactone and a member of methoxybenzenes.	N/A
15942884	The molecule is the monocarboxylic acid anion formed from 8-amino-3-deoxy-2-deoxy-D-manno-oct-2-ulopyranosonic acid by loss of a proton from the carboxy group; principal microspecies at pH 7.3. It is a conjugate base of an 8-amino-3-deoxy-2-deoxy-D-manno-oct-2-ulopyranosonic acid.	N/A
5372367	The molecule is a guaiacyl lignin that is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a member of 1-benzofurans, a guaiacyl lignin, a member of phenols, a primary alcohol and a dimethoxybenzene. It derives from a coniferol and a sinapyl alcohol.	N/A
96	The molecule is a dicarboxylic acid that is pentanedioic acid with a methylene group at position C-2. It has a role as a metabolite. It derives from a succinic acid.	N/A
53957771	The molecule is a 3-oxo-Delta(4)-steroid that is 3-oxocholest-4-en-22-one carrying an additional exocyclic double bond at position 11. It has a role as a human urinary metabolite. It is a 3-oxo-Delta(4) steroid and an 11-oxo steroid. It derives from a cholest-4-en-22-one.	N/A
23400779	The molecule is a L-lysine derivative in which the N(6) of one L-lysine residue is linked to the N(6) of a second L-lysine residue via an acetyl linkage. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid.	N/A
10657292	The molecule is a methyl phenyl(piperidin-2-yl)acetate that has R configuration alpha to the carbonyl group and S configuration at the stereocentre bearing the nitrogen. It is an enantiomer of a methyl (S)-phenyl[(R)-piperidin-2-yl]acetate.	N/A
5978	The molecule is a vinca alkaloid, an indole alkaloid fundamental parent, a methyl ester, an acetate ester, a tertiary alcohol, a tertiary amino compound, an organic heterotetracyclic compound and an organic heteropentacyclic compound.	N/A
91972258	The molecule is the conjugate base of ketomycolic acid type-3 (XIII). A class of mycolic acids characterized by the presence of a proximal cis C=C double bond followed by a cis-cyclopropyl group and a distal oxo group in the meromycolic chain.	N/A
441891	The molecule is a steroid saponin that is diosgenin attached to alpha-L-arabinopyranosyl residues at positions 2 and 3 via glycosidic linkages and to position 20 by a beta-L-rhamnopyranosyl-(1->4)-beta-D-glucopyranosyl residue via a glycosidic linkage. It has a role as a metabolite. It is a steroid saponin, a pentacyclic triterpenoid, a diol and a tetrasaccharide derivative. It derives from a diosgenin. It derives from a hydride of a spirostan.	N/A
167161	The molecule is the stable isotope of iron with relative atomic mass 56.927131, 7.69 atom percent natural abundance and nuclear spin 5/2.	N/A
168678	The molecule is an epoxide that is 7,8-epoxy-1,2-dihydroxypent-2-en-4-one substituted by a hydroxymethyl group at position 5 (the 1R,2R,4R,7S,8S stereoisomer). Isolated from the marine sponge Diacarnus erythraeanus, it exhibits antibacterial and anticancer activities. It has a role as a metabolite, an antineoplastic agent and an antibacterial agent. It is a member of cyclohexenones, an epoxide, an enone, a primary alcohol and a secondary alcohol.	N/A
9828112	The molecule is the furanose form of L-arabinose. It is a L-arabinose and a furanose. It is an enantiomer of a D-arabinofuranose.	N/A
19371515	The molecule is an organic heterotricyclic compound that is 9,10-dihydro-6H-benzo[4,5]cyclohepta[1,2-b]pyridin-6-one which is substituted at positions 3 and 9 by methyl and oxo groups, respectively, and at position 9 by a 3-(methylamino)-1-oxopiperidin-4-ylidene group. It is a sedating antihistamine, with strong serotonin antagonist and weak antimuscarinic activity. It is generally used as the malate salt for the treatment of migraine and the prevention of headache attacks during cluster periods. It has a role as a serotonergic antagonist, a muscarinic antagonist and a histamine antagonist. It is a member of piperidines, an organic heterotricyclic compound, a cyclic ketone, a tertiary amino compound and an aldehyde.	N/A
10690	The molecule is the D-enantiomer of gluconic acid. It has a role as an Escherichia coli metabolite, a plant metabolite and an algal metabolite. It is a conjugate acid of a D-gluconate. It is an enantiomer of a L-gluconic acid.	N/A
91666325	The molecule is a quassinoid isolated from Brucea antidysenterica and has been shown to exhibit in vitro cytotoxicity towards several human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enoate ester, an organic heteropentacyclic compound, a pentacyclic triterpenoid, a quassinoid, a triol and a methyl ester.	N/A
240232	The molecule is a primary alcohol that is heptan-1-ol substituted by a methyl group at position 2 and a methylidene group at position 5. It has a role as a metabolite. It is a primary alcohol and an alkyl alcohol.	N/A
440156	The molecule is a hydroxyalkyl phosphate obtained by monophosphorylation of 2-hydroxypropyl alcohol. It is a hydroxyalkyl phosphate and a monoalkyl phosphate. It derives from a 2-hydroxypropyl.	N/A
123886	The molecule is a differentiation-inducing factor that is hexan-1-one substituted by a chloro group at positions 2 and 6, hydroxy groups at positions 3 and 5 and a methoxy group at position 4. A secreted, chlorinated molecule that controls cell fate during development of Dictyostelium cells. It has a role as a eukaryotic metabolite and a signalling molecule. It is a dichlorobenzene, a differentiation-inducing factor, a member of resorcinols and a monomethoxybenzene.	N/A
6948	The molecule is a benzoic acid compound having iodo substituents at the 2-, 3- and 5-positions. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a member of benzoic acids and a member of iodobenzenes. It is a conjugate acid of a 2,3,5-triiodobenzoate.	N/A
5460297	The molecule is an optically active form of glutamate(1-) having D-configuration. It is a glutamate(1-) and a D-alpha-amino acid anion. It is a conjugate base of a D-glutamic acid. It is a conjugate acid of a D-glutamate(2-). It is an enantiomer of a L-glutamate(1-).	N/A
86289434	The molecule is a flavonoid oxoanion obtained by deprotonation of the hydroxy group at position 7 of noreugenin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a noreugenin.	N/A
46878538	The molecule is a monocarboxylic acid amide that is pentadecanoic acid with triple bonds at positions 3, 5, and 7 and an amide group at position 1. It has a role as a metabolite. It is a monocarboxylic acid amide, an acetylenic fatty amide and a terminal acetylenic compound.	N/A
15466	The molecule is a methoxy-1,3,5-triazine that is 6-methoxy-1,3,5-triazine-2,4-diamine in which one of the hydrogens of each amino group has been replaced by a methyl group. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a methoxy-1,3,5-triazine and a diamino-1,3,5-triazine. It derives from a 6-methoxy-1,3,5-triazine-2,4-diamine.	N/A
10050190	The molecule is an organic heterotetracyclic compound that is 4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(4H)-dione substituted by a 4-methoxyphenyl group at position 9 (the 4aR,6aR,12aS,12bS steroisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has a role as an antimicrobial agent, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a Penicillium metabolite. It is an organic heterotetracyclic compound, an aromatic ether, a tertiary alcohol, a delta	N/A
70698998	The molecule is a ceramide phosphoethanolamine (34:1) in which the specified spingoid base and acyl group specified are (14E)-sphingosine and octadecanoyl respectively. It derives from an octadecanoic acid.	N/A
46174043	The molecule is a disaccharide phosphate. It has a role as an Escherichia coli metabolite. It derives from a sucrose. It is a conjugate acid of a sucrose 6(F)-phosphate(2-).	N/A
4932	The molecule is a propanolamine that is 3-aminopropane-1,2-diol in which the hydrogen of the primary hydroxy group is substituted by a 3-carbomethylphenyl group. It is a class 1C antiarrhythmic drug with local anesthetic effects, and is used in the management of supraventricular and ventricular arrhythmias. The hydrochloride salt is used in the management of supraventricular and ventricular arrhythmias, both acute and chronic. It has a role as an anti-arrhythmia drug, an anticonvulsant, a local anaesthetic and a sodium channel blocker. It is a propanolamine, a carboxylic ester and a secondary amino compound. It is a conjugate base of a propafenone(1+).	N/A
71581216	The molecule is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxotriacontanoic acid (3-oxomelissic acid). It is a 3-oxo-fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a triacontanoic acid. It is a conjugate acid of a 3-oxotriacontanoyl-CoA(4-).	N/A
135455418	The molecule is a nucleobase analogue that is guanine substituted at position 9 by a [(1,3-dihydroxypropan-2-yl)oxy]methyl group (the R-enantiomer). It is an antiviral drug used for the treatment of AIDS-related cytomegalovirus infections. It has a role as an antiviral drug and an antiinfective agent. It is a nucleobase analogue and a member of guanines. It derives from a guanine.	N/A
557527	The molecule is an enal consisting of octadec-1-ene having an oxo group at position 1. It has a role as a plant metabolite. It is an enal, an aliphatic aldehyde and a long-chain fatty aldehyde.	N/A
54733285	The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a hydroxy group at position 4, a methoxy group at position 5, a methyl group at position 6 and a (1E)-10-(phenylmethyl)-9-methyldec-1-en-1-yl group at position 6. It has been isolated from the marine sponge of the genus Plakortis. It has a role as an animal metabolite. It is a member of 2-pyranones and an ether.	N/A
98285	The molecule is an indole alkaloid that is 1,2,3,4-tetrahydroindole which is substituted at position 3 by a carboxy group and in which the hydrogen attached to the nitrogen is replaced by a methyl group. It is an indole alkaloid, a member of indoles and a monocarboxylic acid. It is a conjugate acid of a tetrahydrophenylindole carboxylate.	N/A
441852	The molecule is a cardenolide glycoside that is strophanthidin attached to a 2,6-dideoxy-3-O-(beta-L-rhamnopyranosyl)-alpha-L-xylo-hexopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Crossosoma bigelovii, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a cardenolide glycoside, a 19-oxo steroid, a 5beta-hydroxy steroid, a disaccharide derivative, a steroid aldehyde and a 3beta-hydroxy-4,5-seco-steroid. It derives from a strophanthidin.	N/A
71728341	The molecule is an organic sodium salt that is a monosodium salt of holothurin A4 acid. Isolated from Holothuria scabra, it exhibits cytotoxic activity against human carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It contains a holothurin A4(1-).	N/A
151229	The molecule is an amino acid that consists of glycolic acid bearing an amino substituent at position 2. It is an amino acid and a 2-hydroxy monocarboxylic acid. It derives from a glycolic acid. It is a conjugate acid of a serinate.	N/A
71581093	The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of (S)-3-hydroxy-2-oxo-3-phenylpropanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (S)-3-hydroxy-2-oxo-3-phenylpropanoic acid.	N/A
91846847	The molecule is an alpha-L-Fucp-(1->2)-[beta-D-Galp-(1->3)]-D-Glcp with a beta-configuration at the anomeric position of the glucose residue. It has a role as an epitope.	N/A
68257	The molecule is an aromatic ether resulting from the formal condensation of the hydroxy group of 2-iodophenol with methanol. It is a metabolite of phenylacetate. It has a role as a human xenobiotic metabolite. It is an aromatic ether, an organoiodine compound and a member of benzenes. It derives from a 2-iodophenol.	N/A
5748580	The molecule is a trimethoxyflavone that is myricetin in which the hydroxy groups at positions 3, 7 and 3' have been replaced by methoxy groups. It has been isolated from Combretum quadrangulare. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a myricetin.	N/A
5460197	The molecule is the conjugate base of 8-amino-7-oxononanoic acid; major species at pH 7.3. It is a conjugate base of an 8-amino-7-oxononanoic acid.	N/A
71296145	The molecule is an anthrafuran that is 2,3-dihydroanthra[2,3-b]furan-5,10-dione substituted at positions 2, 4, 6 and 8 by hydroxy groups and at position 3 by a 2-acetoxyethyl group. An intermediate in the biosynthesis of aflatoxin. It has a role as a metabolite. It is an anthrafuran, a lactol, a polyphenol, an acetate ester and a palmitoyl amino acid.	N/A
56927734	The molecule is a dTDP-sugar having 3,6-dideoxy-3-dimethylamino-alpha-D-glucose (D-ravidosamine) as the sugar component. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-D-ravidosamine(1-).	N/A
71581035	The molecule is a ribonucleotide that is the 5'-monophosphate derivative of 4-demethylwyosine. It is a ribonucleotide, an amino dicarboxylic acid and a pyrimidone. It derives from a wyosine 5'-monophosphate. It is a tautomer of a 4-demethyl-7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion.	N/A
74873	The molecule is an alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is 3-(trimethylsilyl)propyl. It is a conjugate acid of a 3-(trimethylsilyl)propyl sulfate.	N/A
86289843	The molecule is a dihydroxy monocarboxylic acid that is henicosanoic acid in which the pro-R hydrogens at positions 3 and 20 are replaced by hydroxy groups. It is a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a henicosanoic acid.	N/A
49852318	The molecule is conjugate base of (S,S,S)-nicotianamine having anionic carboxy groups and protonated amino groups; major species at pH 7.3. It is a conjugate base of a (S,S,S)-nicotianamine.	N/A
104880	The molecule is a 3-oxo Delta(1),Delta(4)-steroid that is androst-1,4-diene substituted by oxo groups at positions 3 and 17. It is a steroid pheromone found in high concentrations in the saliva of male pigs and used as a a signalling molecule during mating behaviour. It has a role as a pheromone and a mammalian metabolite. It is a 17-oxo steroid, an androstanoid and a 3-oxo-Delta(1),Delta(4)-steroid.	N/A
480872	The molecule is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 8, a methoxy group at position 9 and prenyl groups at positions 2 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a melanin synthesis inhibitor and a plant metabolite. It is a member of phenols, an aromatic ether and a member of pterocarpans.	N/A
86583436	The molecule is a monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 12-hydroxyoctadecanoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of a 12-hydroxyoctadecanoyl-CoA.	N/A
8146	The molecule is a hydroxypolyether that is the monoethyl ether derivative of diethylene glycol. It has a role as a teratogenic agent and a solvent. It is a hydroxypolyether and a diether. It derives from a diethylene glycol.	N/A
10209	The molecule is a member of the class of naphthalenediols that is 1,2-dihydronaphthalene substituted by hydroxy groups at positions 1 and 2 respectively. It has a role as a bacterial xenobiotic metabolite and a mouse metabolite. It is a member of dihydronaphthalenes and a member of naphthalenediols. It derives from a naphthalene-1,2-diol. It derives from a hydride of a 1,2-dihydronaphthalene.	N/A
91850278	The molecule is a tetrasaccharide that is lactose in which the hydroxy groups at the 3 and 2' positions have each been glycosylated by an alpha-L-fucosyl group.	N/A
25053148	The molecule is an organic heterohexacyclic compound that is 1,8,10a,13-tetrahydro-2H,9H-pyrido[1',2':4,5]indolino[3,2-b]indole-6,9-dione which is substituted by hydroxy groups at positions 2 and 10a, a methoxy group at position 14, and a methyl group at position 8 (the 2R,8aS,10aR stereoisomer). It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heterohexacyclic compound, a dicarboximide, a tertiary alcohol and a diol.	N/A
46878557	The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of carboxylic acid and phosphate functions of CMP-3-deoxy-D-manno-oct-2-ulose; major species at pH 7.3. It is a conjugate base of a CMP-3-deoxy-D-manno-oct-2-ulose.	N/A
22848660	The molecule is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyadenosine 5'-monophosphate (dAMP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a purine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a 2'-deoxyadenosine 5'-monophosphate.	N/A
53481703	The molecule is a phosphatidylcholine O-32:2 in which the alkyl and acyl groups specified at positions 1 and 2 are (9Z)-hexadecenyl and (9Z)-tetradecenoyl respectively. It is a phosphatidylcholine O-32:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a myristoleic acid.	N/A
12741	The molecule is a methyl ketone that is nonane in which the methylene hydrogens at position 2 are replaced by an oxo group. It has a role as a plant metabolite. It derives from a hydride of a nonane.	N/A
2145	The molecule is a dicarboximide that is 4,5,6,7-tetrahydro-1H-pyrrolo[2,3-d]pyridine-1,4-dione in which the hydrogen attached to the nitrogen is substituted by a p-aminophenyl group, and at position 6 by an ethyl group. A voltage-gated sodium channel blocker with anticonvulsant and mood-stabilizing effects, it is related to oxcarbazepine and is an active metabolite of oxcarbazepine. It has a role as a sodium channel blocker, an anticonvulsant and a drug allergen. It is a member of pyrrolopyridines and a dicarboximide. It derives from a valeric acid.	N/A
23679527	The molecule is an organic sodium salt resulting from the replacement of the proton from the carboxy group of (3S,5R)-fluvastatin by a sodium ion. It is an organic sodium salt and a statin (synthetic). It contains a (3S,5R)-fluvastatin(1-). It is an enantiomer of a (3R,5S)-fluvastatin sodium.	N/A
32184	The molecule is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a 6-(phenylsulfanyl)-1,2,3,4-tetrazol-5-ol.	N/A
9927988	The molecule is a glycosylglucose consisting of alpha-D-galactopyranose and D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a D-glucopyranose and an alpha-D-galactose.	N/A
5282897	The molecule is a 2-hydroxy fatty acid that is nonanoic acid substituted by a hydroxy group at position 2. It has a role as a metabolite. It derives from a nonanoic acid.	N/A
5281417	The molecule is a flavanone glycoside that is scopoletin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a flavanone glycoside, a monosaccharide derivative, a member of coumarins and a beta-D-glucoside. It derives from a scopoletin.	N/A
137333836	The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a 2-hydroxy fatty acid anion 18:1. It derives from an oleate. It is a conjugate base of a 2-hydroxyoleic acid.	N/A
70789004	The molecule is a linear amino trisaccharide comprising an N-glycoloyl-beta-neuraminyl residue (2->6)-linked to a beta-D-galactosyl residue, which is in turn linked (1->6) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.	N/A
118797927	The molecule is an organic anion that is the conjugate base of 2-hydroxy-3-dehydro-4-methyl-5-phenyl-1-naphthoquinone, obtained from the deprotonation of the two hydroxy groups. Major species at pH 7.3. It is a conjugate base of a 2-hydroxy-3-dehydro-4-methyl-5-phenyl-1-naphthoquinone.	N/A
70680373	The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.	N/A
73443131	The molecule is a cytochalasan alkaloid found in Aspergillus clavatus. It has a role as an Aspergillus metabolite. It is a gamma-lactam, a cyclic ketone, a cytochalasan alkaloid, an enone, a macrolide and an organic heterotricyclic compound.	N/A
131801249	The molecule is a diterpenoid that is ent-cassa-12,15-diene in which the hydrogen at position 2beta has been replaced by a hydroxy group. It is a diterpenoid and a secondary alcohol. It derives from a hydride of an ent-cassa-12,15-diene.	N/A
439586	The molecule is a glucotriose consisting of beta-D-glucopyranosyl, alpha-D-glucopyranosyl and D-glucopyranoseresidues joined in sequence by two (1->4) glycosidic linkages. It derives from a maltose and an alpha-cellobiose.	N/A
56935841	The molecule is a hydroperoxy fatty acid that is (8E)-octadecenoic acid in which the hydroperoxy group is located at position 10S. It is a hydroperoxy fatty acid, a long-chain fatty acid, a hydroperoxyoctadecenoic acid and a peroxyl lipid. It is a conjugate acid of an (8E,10S)-10-hydroperoxy-8-octadecenoate.	N/A
5280719	The molecule is prostaglandin E2 in which the hydroxy group at position 9 has been oxidised to the corresponding ketone. Prostaglandin E2 is the most common and most biologically potent of mammalian prostaglandins. It has a role as an oxytocic, a human metabolite and a mouse metabolite. It is a conjugate acid of a prostaglandin E2(1-).	N/A
56927974	The molecule is a 3beta-sterol that is zymosterol substituted by a 4alpha-carboxy group. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a 3beta-sterol and a hydroxy monocarboxylic acid. It derives from a zymosterol. It is a conjugate acid of a 4alpha-carboxylato-zymosterol.	N/A
42586	The molecule is an alanine derivative that is the N-methyl-N'-[(2,6-dimethylphenyl)carbonyl] derivative of methyl 3-[(methoxycarbonyl)oxy]alaninate. A systemic fungicide, it is active against phytopathogens of the order Peronosporales and is used to conrtrol Pythium in a number of vegetable crops. It has a role as an agrochemical. It is an alanine derivative, a carbamate ester, an aromatic ketone, a carboxylic ester and an acylamino acid fungicide.	N/A
441460	The molecule is a 9,10-dihydroxyoctadecanoic acid diastereoisomer in which both stereocentres have R configuration. It is a conjugate acid of a (9R,10R)-dihydroxyoctadecanoate.	N/A
64961	The molecule is an indole alkaloid fundamental parent with a structure of 9H-beta-carboline carrying a hydrogen at position 1. It has been isolated from the bark of Sickingia rubra, Symplocus racemosa, Passiflora incarnata, Peganum harmala, Banisteriopsis caapi and Tribulus terrestris, as well as from tobacco smoke. It is a specific, reversible inhibitor of monoamine oxidase A. It has a role as an anti-HIV agent, a plant metabolite and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is an indole alkaloid, an indole alkaloid fundamental parent and a harmala alkaloid.	N/A
25201261	The molecule is the conjugate acid of 3alpha(S)-strictosidine arising from protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of a 3alpha(S)-strictosidine.	N/A
193412	The molecule is a 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 2-methylidenecyclopropyl group. It is a 2-oxo monocarboxylic acid and a member of cyclopropanes. It derives from a pyruvic acid. It is a conjugate acid of a (2-methylidenecyclopropyl)pyruvate.	N/A
135886618	The molecule is a hydrochloride salt resulting from the formal reaction of equimolar amounts of quininib and hydrogen chloride. An anti-angiogenic compound that exerts a dose-dependent antagonism of the cysteinyl leukotriene pathway, preferentially antagonising cysteinyl leukotriene receptor 1. The major species at pH 7.3 It has a role as an angiogenesis inhibitor and a cysteinyl leukotriene receptor 1 antagonist. It contains a quininib(1+).	N/A
6440013	The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (4-coumaroyl)acetic acid. It is a conjugate acid of a (4-coumaroyl)acetyl-CoA(4-).	N/A
485154	The molecule is a cyclodepsipeptide consisting of a 3-methyl-N-[(3R)-3-methyl-4-oxo-4-{[(4R)-4-hydroxy-5-[(2R)-5-hydroxy-3-methyl-2-oxohexyl]-2-oxopropyl]oxy}butanoyl]-L-alpha-aminobutyryl residue attached to the amino terminus of the linear heptapeptide L-Ala-L-Thr-(4R)-4-hydroxy-5-[(2R)-5-hydroxy-3-methyl-2-oxohexyl]-L-Thr-L-Val-L-Tyr-L-Arg, with a methyl group attached to the amino terminus. It is isolated from an unidentified Fungus and exhibits antifungal and antipneumonic activities. It has a role as a metabolite and an antifungal agent. It is a cyclodepsipeptide, a macrocycle and a	N/A
51037954	The molecule is a tripeptide composed of L-cysteine, L-alanine and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-cysteine, a L-alanine and a glycine.	N/A
145946113	The molecule is a nucleobase analogue that is uracil substituted with a (2-hydroxyethyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.	N/A
24425	The molecule is a chromium oxoacid comprising a single chromium bound (oxidation state +6) to three oxygens; the acid from the parent chromium acid. It is a conjugate acid of a chromate(1-).	N/A
73145	The molecule is a pentacyclic triterpenoid that is oleanane substituted by a hydroxy group at the 3beta-position and with a double bond between positioins 13 and 18. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an oleanane.	N/A
23724539	The molecule is a macrolide that is produced by the fermentation of Streptomyces hygroscopicus and exhibits strong immunosuppressant properties. It has a role as an immunosuppressive agent, an antifungal agent and a bacterial metabolite. It is a macrolide, a secondary alcohol, a tertiary alcohol, an aliphatic nitrile, a gamma-lactone, a monocarboxylic acid and an ether.	N/A
71668333	The molecule is an oxo-ETE anion that is the conjugate base of 12-oxo-ETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-oxo-ETE.	N/A
16061339	The molecule is a cholesterol ester obtained by the formal condensation of cholesterol with behenic (docosanoic) acid. It has a role as a mouse metabolite. It derives from a docosanoic acid.	N/A
86289282	The molecule is a 2-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 2-oleoyl-sn-glycero-3-phosphate. It is a 2-acyl-sn-glycerol 3-phosphate(2-) and an oleoyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 2-oleoyl-sn-glycero-3-phosphate.	N/A
568153	The molecule is a member of the class of dioxolanes that is 1,3-dioxolane substituted at positions 2 and 2 by methyl and 2-heptadecenyl groups respectively. It has a role as a metabolite. It derives from a hydride of a 1,3-dioxolane.	N/A
72715762	The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.	N/A
71815	The molecule is a member of the class of imidazoles substituted at C-1, -2 and -5 with 2-hydroxypropyl, nitro and methyl groups respectively. It is a member of imidazoles, a C-nitro compound and a secondary alcohol.	N/A
49801838	The molecule is a hydrochloride resulting from the formal reation of equimolar amount of AZD1979 with hydrogen chloride. A melanin concentrating hormone receptor 1 (MCHr1) antagonist. It has a role as a melanin-concentrating hormone receptor antagonist. It contains an AZD1979(1+).	N/A
160635	The molecule is an L-alpha-amino acid that is the L-isomer of arginine. It has a role as a nutraceutical, a biomarker, a micronutrient, an Escherichia coli metabolite and a mouse metabolite. It is a glutamine family amino acid, a proteinogenic amino acid, an arginine and a L-alpha-amino acid. It is a conjugate base of a L-argininium(1+). It is a conjugate acid of a L-argininate. It is an enantiomer of a D-arginine.	N/A
2482	The molecule is a benzoate ester that is the propyl ester of 4-aminobenzoic acid. It is a benzoate ester, a substituted aniline and a primary amino compound. It derives from a 4-aminobenzoic acid. It is a conjugate base of a propyl 4-aminobenzoate.	N/A
86289511	The molecule is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-daunosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a bacterial metabolite. It is a conjugate base of a dTDP-beta-L-daunosamine.	N/A
441082	The molecule is a steroid alkaloid that is pregn-5-ene substituted by a dimethylamino group at position 3, a methyl group at position 20 and a keto group at position 21. Isolated from Sarcococca hookeriana, it exhibits antileishmanial and antibacterial activities. It has a role as a metabolite, an antibacterial agent, an antileishmanial agent and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a steroid alkaloid, a tertiary amino compound, a ketone and a carbobicyclic compound.	N/A
24778518	The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 are heptadecanoyl and arachidonoyl respectively. It derives from a heptadecanoic acid and an arachidonic acid.	N/A
6341	The molecule is an alkylamine having ethyl as the alkyl group. It has been isolated from Saccharomyces cerevisiae. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a conjugate base of an ethylaminium.	N/A
54694265	The molecule is a monohydroxybenzoate that is obtained by removal of a proton from the carboxylic acid group of 3,5-dichloro-4-hydroxybenzoic acid. It is a conjugate base of a 3,5-dichloro-4-hydroxybenzoic acid.	N/A
5324346	The molecule is a member of the class of oximes O-ethylidene derivative of (4-trifluoromethylphenyl)(methoxyimino)acetic acid. A fungicide used to control major plant pathogens including Septoria tritici, Puccinia spp. and Pyrenophora teres. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, an organofluorine compound, a monocarboxylic acid amide, an ether, a conazole fungicide and a methoxyiminoacetamide strobilurin antifungal agent.	N/A
91856391	The molecule is a trisaccharide that is alpha-L-fucopyranose in which the hydroxy groups at positions 2 and 3 have been converted to the corresponding beta-D-galactopyranosyl and beta-D-glucopyranosyl derivatives, respectively. It derives from an alpha-L-Fucp-(1->2)-beta-D-Galp.	N/A
91666451	The molecule is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of (9S,10R)-10-hydroxy-9-(phosphonooxy)octadecanoic acid; major species at pH 7.3. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a (9S,10R)-10-hydroxy-9-(phosphonooxy)octadecanoic acid.	N/A
71768081	The molecule is a single-stranded DNA oligonucleotide comprised of three deoxyadenosine, two thymidine and one deoxycytidine residue connected by 3'->5' phosphodiester linkages in the sequence TTCAC.	N/A
86290136	The molecule is a steroid acid anion that is the conjugate base of 3-oxo-23,24-bisnorchol-4-en-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-oxo-23,24-bisnorchol-4-en-22-oic acid.	N/A
137333847	The molecule is a monocarboxylic acid anion that is the conjugate base of 9beta-9,19-cyclolanost-24-enedioic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9beta-9,19-cyclolanost-24-enedioic acid.	N/A
137349618	The molecule is a glycophytoceramide having a 4-O-allyl-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.	N/A
86289288	The molecule is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of jacobine. The major species at pH 7.3. It is a conjugate acid of a jacobine.	N/A
15924888	The molecule is a steroid ester that is the 20,22-diacetyl derivative of marinol. It is isolated from the marine sponge Acanthodendrilla sp. It has a role as a metabolite. It is a 5beta-hydroxy steroid, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid, a 17alpha-hydroxy steroid, a steroid ester, a 3beta-hydroxy steroid and a member of furans. It derives from a marinol.	N/A
71464507	The molecule is an O-acylcarnitine having (11Z)-eicosenoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.	N/A
174734	The molecule is a member of morpholines, a nitrile, an anthracycline antibiotic, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a doxorubicin.	N/A
5169	The molecule is a member of the class of imidazoles carrying pyridin-4-yl, 4-fluorophenyl and 4-hydroxyphenyl substituents at positions 2, 4 and 5 respectively. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of imidazoles, a member of pyridines, a member of monofluorobenzenes and a member of phenols.	N/A
53477625	The molecule is an amino tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and N-acetylglucosamine in a linear sequence, joined by beta-(1->3)-, beta-(1->4)-, and beta-(1->4)-linkages, respectively.	N/A
518964	The molecule is a monocarboxylic acid anion that is the conjugate base of chloroacetic acid. It derives from an acetate. It is a conjugate base of a chloroacetic acid.	N/A
103996	The molecule is a substituted aniline that is acetaminophen in which the hydrogen para- to the phenolic hydroxy group has been replaced by a chlorine. It is a secondary amino compound, a monocarboxylic acid amide, a member of monochlorobenzenes and a substituted aniline. It derives from an acetaminophen.	N/A
46846236	The molecule is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of octanoic acid. It has a role as a mouse metabolite. It derives from an octanoic acid. It is a conjugate acid of a S-octanoyl-4'-phosphopantetheine(2-).	N/A
11313622	The molecule is a 1,3-thiazole that is 5H-[1,3]thiazol-5-one which is substituted at positions 2 and 4 by benzyl and phenylmethyl groups, respectively. It is used (particularly intravenously, as the lactate) for the short-term management of severe heart failure. It has a role as an EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor, a platelet aggregation inhibitor, a vasodilator agent and a cardiotonic drug. It is a member of 1,3-thiazoles and a dicarboximide.	N/A
6857451	The molecule is an idarate(2-) that is the conjugate base of D-idarate(1-). It is a conjugate base of a D-idarate(1-). It is an enantiomer of a L-idarate(2-).	N/A
122391271	The molecule is a beta-D-glucoside that is the 2-aminoethyl glycoside of a disaccharide consisting of beta-D-glucuronosyl and beta-D-glucosyl residues linked (1->4). It is a beta-D-glucoside and a disaccharide derivative.	N/A
6436639	The molecule is a (1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol that has S configuration at the chiral centre. It is the enantiomer of the fungicide and plant growth retardant uniconazole-P. It is an enantiomer of a uniconazole P.	N/A
70698388	The molecule is a pyrimidine 2'-deoxyribonucleoside that is the N(beta)-(2'-deoxy-5-[(carbamoyloxy)methyl]-5-hydroxypyrimidin-2-yl)-2-(phenylacetoxy)propyl derivative of thymidine. An inhibitor of HIV-1 reverse transcriptase, it is used as the fumarate salt for the treatment of HIV infection. It has a role as a HIV-1 reverse transcriptase inhibitor, an antiviral drug and an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It is a pyrimidine 2'-deoxyribonucleoside and a carbamate ester.	N/A
5479539	The molecule is a third-generation cephalosporin antibiotic bearing pyridinium-1-ylmethyl and {[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}methyl substituents at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug, an EC 3.5.2.6 (beta-lactamase) inhibitor and a drug allergen. It is a cephalosporin and a carboxylic acid. It is a conjugate acid of a cefuzonam(1-).	N/A
62712	The molecule is a hydrate that is the monohydrate form of iron(II) sulfate. It occurs naturally as the mineral ferrous sulfate minerals chalcopyrite and pyrite. It has a role as a nutraceutical, an anti-ulcer drug, a micronutrient and a reducing agent. It is a hydrate, an iron molecular entity and a metal sulfate. It contains an iron(II) sulfate.	N/A
72193699	The molecule is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxodecanedioic acid. It is a conjugate acid of a 3-oxodecanedioyl-CoA(5-).	N/A
71627173	The molecule is a synthetic oligopeptide comprising the 15-resorcinol-modified tetrapeptide Cys-Phe-Leu-Ser-Ser-Ser-(Chry)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O, where the (R)-(2-methylpropanoyl) group is attached to the amino terminus via an amide bond and to the side-chain of the residue at the middle of the tetrapeptide via a thioether bridge. It is a synthetic oligopeptide, a tetrapeptide derivative and an organic disulfide.	N/A
419775	The molecule is an isoquinoline alkaloid that is 13-methyl-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene substituted at positions 2, 3, 8 and 9 by methoxy groups. It is an aromatic ether, an isoquinoline alkaloid, an organic heterotetracyclic compound and a tertiary amino compound. It is a conjugate base of a pavine(1+).	N/A
445125	The molecule is a lipoic acid that is octanoic acid substituted at position 8 by a (5S)-dithiolane-4-yl group. It has a role as a human metabolite and a mouse metabolite. It is a member of dithiolanes and a lipoic acid. It derives from an octanoic acid. It is a conjugate acid of a (S)-lipoate.	N/A
442422	The molecule is a dialdehyde that is cyclohexane substituted at positions 1 and 3 by formyl groups (the 1R,2S,3R-diastereomer). It is a dialdehyde and a member of cyclohexanones.	N/A
71508666	The molecule is a dihydroxydocosahexaenoic acid that is (4Z,7Z,11E,13E,15Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 10S- and 17S-positions. It has a role as a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of an aspirin-triggered protectin D1(1-).	N/A
86583413	The molecule is a 1-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-stearoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-sn-glycero-3-phosphoserine.	N/A
72715816	The molecule is an anthracycline that is aklavinone having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue attached at position 4 via a glycosidic linkage. It has a role as a metabolite. It is an aminoglycoside, a deoxy hexoside, a monosaccharide derivative, an anthracycline antibiotic, a member of tetracenequinones, a methyl ester and a member of p-quinones. It derives from an aklavinone. It is a conjugate base of a 4-O-methylrhodomycin D(1+).	N/A
135563791	The molecule is cyclic tetraadenylate; major species at pH 7.3. It is an adenyl ribonucleotide, a cyclic oligonucleotide and an organophosphate oxoanion.	N/A
49791945	The molecule is trianion of [1-(5-phospho-D-ribosyl)imidazole-4-acetic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and an imidazolyl carboxylic acid anion. It is a conjugate base of a [1-(5-phospho-D-ribosyl)imidazole-4-acetic acid].	N/A
56845520	The molecule is a 2-{2-[(2S)-1-methoxypropan-2-yl]-2,4-dimethylthiophen-3-yl}acetamide that has R configuration. It is an enantiomer of a (S)-methoxymethyl-2-(2,4-dimethylthiophen-3-yl)-2-methylacetamide.	N/A
70698350	The molecule is a precorrin carboxylic acid anion that is the tetraanionic form of cobalt-precorrin-7. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a cobalt-precorrin-7. It is a conjugate acid of a cobalt-precorrin-7(5-).	N/A
86289619	The molecule is a phosphosphingolipid that is 1-deoxy-4-hydroxysphinganine in which the primary hydroxy hydrogen has been replaced by a 2-aminoethyl (aminoethyl phosphate) group. It is a phosphosphingolipid, an amino alcohol and a primary amino compound. It derives from a phytosphingosine. It is a tautomer of a N-hexadecanoylphytosphingosine-1-phosphoethanolamine zwitterion.	N/A
60834	The molecule is a hydrochloride obtained by combining equimolar amounts of levololol hydrochloride and hydrochloric acid. A non-selective beta-adrenergic antagonist used for treatment of glaucoma. It has a role as a beta-adrenergic antagonist and an antiglaucoma drug. It contains a levololol(1+).	N/A
9889323	The molecule is a bridged organonitrogen compound that is a phthalazine derivative having four nitro substituents placed at the 1-, 2-, 4- and 7-positions. It has a role as an epitope and an explosive. It is a C-nitro compound, a bridged compound and an organonitrogen compound. It derives from a hydride of a phthalazine.	N/A
17204	The molecule is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at position 4 by a diethylamino group. It is a potent liver carcinogen. It has a role as a carcinogenic agent. It is a member of azobenzenes and a tertiary amino compound.	N/A
3617485	The molecule is a member of the class of phenoxazines that is 2-methylphenoxazine carrying additional amino and (diethylamino)methyl substituents at positions 3 and 7 respectively. The hydrochloride salt is the histological dye 'brilliant cresyl blue'. It has a role as a histological dye and a fluorochrome. It is a member of phenoxazines, an aromatic amine and a tertiary amino compound. It is a conjugate base of a brilliant cresyl blue(1+).	N/A
24755496	The molecule is a tricarboxylic acid monoanion. It is a conjugate base of a homoisocitric acid. It is a conjugate acid of a homoisocitrate(2-).	N/A
91851341	The molecule is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 2 has been converted into the corresponding alpha-L-arabinopyranoside. It derives from a beta-D-glucose and an alpha-L-arabinopyranose.	N/A
224389	The molecule is an amino dicarboxylic acid that is adipic acid substituted at position 2 by an amino group. It has a role as a bacterial metabolite. It derives from an adipic acid. It is a conjugate acid of a 2-aminoadipate(2-).	N/A
53356665	The molecule is an S-hydrocarbyl-L-cysteine where the hydrocarbyl moiety is specified as (2E,6E,10E)-geranylgeraniyl. It is a tautomer of a S-[(2E,6E,10E)-geranylgeranoyl]-L-cysteine zwitterion.	N/A
440171	The molecule is a member of the class of phosphorodianates that is dihydrogen phosphorodianate in which one of the hydroxy groups has been replaced by a hydroxymethyl group. It is a member of phosphorodianates and a primary alcohol. It is a conjugate acid of a glycerol 1,2-cyclic phosphate(1-).	N/A
70678705	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid. It is a member of n-3 PUFA and by-product of alpha-linolenoic acid metabolism. It has a role as a mouse metabolite. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl derivative. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4-).	N/A
122164861	The molecule is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol It is a conjugate base of an alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol.	N/A
5321010	The molecule is an organic heteropentacyclic compound that is 1,2,3,4,4a,5,6,7,7a,8,9,9a-dodecahydrocyclopenta[c]furo[2,3-b]furan substituted by hydroxy groups at positions 3, 4, 6a and 9, geminal methyl groups at positions 2 and 10, a methylidene group at position 8 and an oxo group at position 5. Isolated from Solanum lyratum, it exhibits cytotoxicity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is an organic heteropentacyclic compound, a tertiary alcohol, a secondary alcohol, a cyclic ether, a cyclic ketone and a bridged compound.	N/A
25201443	The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 3-aminobutyric acid; major species at pH 7.3. It is a conjugate acid of a 3-aminobutyrate. It is a tautomer of a 3-aminobutanoic acid.	N/A
131801223	The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 2-phenyltetracosanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.	N/A
688070	The molecule is a member of the class of (trifluoromethyl)benzenes that is trans-cinnamic acid in which the phenyl group is substituted at position 4 by a trifluoromethyl group. It is a member of cinnamic acids, a member of styrenes and a member of (trifluoromethyl)benzenes. It derives from a trans-cinnamic acid.	N/A
5462311	The molecule is a borane. It is a conjugate base of a diborane(2+). It is a conjugate acid of a diborane(3-).	N/A
91698819	The molecule is a beta-diketone that is hentriacontane in which the hydrogens at positions 6 and 8 are replaced by oxo groups. It derives from a hydride of a hentriacontane.	N/A
442426	The molecule is a sesquiterpenoid that is isopentylidenecyclopentanecarbaldehyde carrying an additional methyl substituent at position 4. It has a role as a plant metabolite. It is a sesquiterpenoid, an aldehyde and a carbobicyclic compound.	N/A
47499	The molecule is a second-generation cephamycin antibiotic having [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl and 4-hydroxy-2-carboxybenzylacetamido side-groups located respectively at positions 3 and 7beta of the cephem nucleus. A broad-spectrum bactericide, it is especially effective against Gram-negative and anaerobic bacteria. It is a cephamycin and a member of tetrazoles.	N/A
8184	The molecule is a fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of 10 carbon atoms. It has been isolated as a component of volatile oils from plants like Hordeum vulgare. It has a role as a plant metabolite and a volatile oil component. It derives from a hydride of a decane.	N/A
135460129	The molecule is an organic cation obtained by protonation of the primary amino function of Gallamin blue. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a Gallamin blue.	N/A
