mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>N[C@@H](CC[SeH])C(O)=O</smiles> is A selenoamino acid that is the selenium analogue of L-homocysteine. It has the role of mammalian metabolite. It is also related to or classified as selenoamino acid.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OS(=O)(=O)O)O)OP(=O)(O)O)N</smiles> is an adenosine bisphosphate having monophosphate groups at the 2'- and 5'-positions and a sulfo group attached to the phosphate at position 5'. It derives from an adenosine 2',5'-bisphosphate and a 5'-adenylyl sulfate.
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](OC1O)CO)[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O</smiles> is A glycosylmannose consisting of beta-D-arabinopyranose and D-mannopyranose joined in sequence by a (1->2) glycosidic bond. Its functional parent is D-mannopyranose. Its functional parent is beta-D-arabinopyranose. It is also related to or classified as glycosylmannose.
The molecule <smiles>O1[C@@H]([C@H](O)[C@@H](O)[C@H](O)[C@H]1O)CO</smiles> is A D-idopyranose that has alpha-configuration at the anomeric centre. It is also related to or classified as D-idopyranose .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4Cl</smiles> is 1-[(4R,7R,8S)-5-[(2-chlorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-methoxyphenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OP(=O)(OP(=O)([O-])[O-])OP(=O)([O-])[O-]</smiles> is a triphosphate ion. It is a conjugate base of a triphosphate(3-). It is a conjugate acid of a triphosphate(5-).
The molecule <smiles>[H][C@]12OC(=O)[C@@H](C)CCc3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(=O)c5ccccc5)[C@@]3([H])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O</smiles> is 9'-Deacetoxymekongensine. It has the role of metabolite. It is also related to or classified as terpene lactone.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](OC1O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is A disaccharide that is D-galactose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-mannopyranoside. Its functional parent is D-galactopyranose. It is also related to or classified as alpha-D-mannoside .  It is also related to or classified as glycoside . It is also related to or classified as glycosylgalactose.
The molecule <smiles>CC(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O</smiles> is an acetate ester obtained by formal condensation between the 3-hydroxy group of (+)-taxifolin and acetic acid. It is an acetate ester, a member of 3'-hydroxyflavanones, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (+)-taxifolin.
The molecule <smiles>CC1NCCC2=C1C=C(O)C(O)=C2</smiles> is an isoquinolinol that is 1,2,3,4-tetrahydroisoquinoline substituted by a methyl group at position 1 and by hydroxy groups at positions 6 and 7. It is also related to or classified as isoquinolinol.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)[O-])O)O)O)NC(=O)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)[O-])O)O)O</smiles> is a doubly-charged organosulfate oxoanion arising from deprotonation of the sulfate OH groups of 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.
The molecule <smiles>COC1=C(C=C(C=C1)C2CC(=O)NC2)OC3CCCC3</smiles> is a member of the lclass of pyrrolidin-2-ones that is pyrrolidin-2-one bearing a 3-(cyclopentyloxy)-4-methoxyphenyl substituent at the 4-position. It is a type IV-specific phosphodiesterase (PDE4) inhibitor. It has a role as an antidepressant and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor.
The molecule <smiles>[H][C@]12OC(=O)[C@](C)(CCc3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(=O)c5ccccc5)[C@@]3([H])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H]1OC(C)=O)[C@@]2(C)O)OC(C)=O</smiles> is 1-O-benzoyl-1-deacetylmekongensine. It has the role of metabolite. It is also related to or classified as terpene lactone.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OP(=O)(N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)O)O)O)O</smiles> is a dipeptide isolated from the cultures of Streptomyces tanashiensis. It has a role as a bacterial metabolite, an EC 3.4.24.11 (neprilysin) inhibitor and an EC 3.4.24.71 (endothelin-converting enzyme 1) inhibitor. It is a deoxyaldohexose phosphate and a dipeptide.
The molecule <smiles>N1=CCCC1C([O-])=O</smiles> is A 1-pyrrolinecarboxylate resulting from the removal of the proton from the carboxy group of 1-pyrroline-5-carboxylic acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as 1-pyrrolinecarboxylate.
The molecule <smiles>OC(CCCC/C(=N\CC(O)=O)/C=O)C</smiles> is 7-hydroxyoct-1-enoylglycine. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(C(=O)C(CO)(C(=O)[O-])O)OP(=O)([O-])[O-]</smiles> is major microspecies at pH 7.3 It is a hydroxy monocarboxylic acid anion and a phosphoric ester. It derives from a 3-oxoisoapionate.
The molecule <smiles>[H][C@]12OC(=O)[C@](C)(CCc3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(=O)c5ccccc5)[C@@]3([H])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O)OC(C)=O</smiles> is 7-epimekongensine, (rel)-. It has the role of metabolite. It is also related to or classified as terpene lactone.
The molecule <smiles>O=C(OC1=C(C(O)=C(C)C=C1C)C)/C(=C/[C@H](CC)C)/C</smiles> is Asperolan. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>CC1=C(C(=CC=C1)C)NC(=O)C(C)N</smiles> is a monocarboxylic acid amide in which 2,6-dimethylphenylaniline and isobutyric acid have combined to form the amide bond; used as a local anaesthetic. It has a role as a local anaesthetic, an anti-arrhythmia drug and a sodium channel blocker.
The molecule <smiles>CC(=O)NC1=CC(=C(C=C1)Cl)N</smiles> is an anilide that is N-phenylacetamide substituted by an amino group at position 3 and a chloro group at position 4 respectively. It is an anilide, a member of acetamides, a substituted aniline and a member of monochlorobenzenes.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NO</smiles> is a member of the class of nitrotoluenes that is 4,6-dinitrotoluene bearing an additional hydroxylamino substituent at position 2. It has a role as a xenobiotic metabolite. It is a nitrotoluene and a member of hydroxylamines.
The molecule <smiles>[H][C@]12OC(=O)[C@](C)(CCc3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(=O)c5ccccc5)[C@@]3([H])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O)OC(C)=O</smiles> is mekongensine. It has the role of metabolite. It is also related to or classified as terpene lactone.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H]([C@H]5O)O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O</smiles> is a triterpenoid saponin that is the 3-O-beta-glucuronide of soyasapogenol A. It is a beta-D-glucosiduronic acid and a triterpenoid saponin. It derives from a soyasapogenol A. It is a conjugate acid of a soyasapogenol A 3-O-beta-glucuronate.
The molecule <smiles>O=C/C(=N\CC(O)=O)/C\C=C\CCC</smiles> is 1,4-octadienoylglycine. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C\\C=C\\[C@H](CCCCCCCC(=O)[O-])O</smiles> is a hydroxy fatty acid anion obtained by deprotonation of the carboxy group of 9(S)-HODE; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, an octadecanoid anion and a HODE(1-). It is a conjugate base of a 9(S)-HODE. It is an enantiomer of a 9(R)-HODE(1-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCC\C=C\CCCCC</smiles> is benjaminamide. It has the role of metabolite. It is also related to or classified as N-acylphytosphingosine .
The molecule <smiles>C[C@H]1NCCC2=C1C=C(O)C(O)=C2</smiles> is A 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol that has R-configuration. It has the role of human urinary metabolite. It has the role of rat metabolite. It is also related to or classified as 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol .
The molecule <smiles>C1=CC2=C(C(=C1)OP(=O)([O-])[O-])C(=CN2)CC[NH3+]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and protonation of the amino group of norbaeocystin; major species at pH 7.3. It is a conjugate base of a norbaeocystin.
The molecule <smiles>Nc1c(O)c2ccc([O-])cc2oc1=O</smiles> is an organic anion that is the conjugate base of 3-amino-4,7-dihydroxycoumarin, obtained by selective deprotonation of the 7-hydroxy group. It is also related to or classified as organic anion.
The molecule <smiles>CC[C@H](C)C1=C(N2C=C(N=C(C2=N1)CCCN=C(N)N)C3=CNC4=CC=CC=C43)O</smiles> is a member of indoles, a member of guanidines and an imidazopyrazine. It has a role as a luciferin. It is a conjugate base of a Cypridina luciferin(1+). It derives from a hydride of an imidazo[1,2-a]pyrazine.
The molecule <smiles>[H]O[H].CC(C)=CCc1cc(ccc1O)-c1coc2cc(O)cc(O)c2c1=O</smiles> is isowighteone hydrate. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC1=CC2=C(C=C1N)SC3=CC(=[N+](C)C)C=CC3=N2.[Cl-]</smiles> is an organic chloride salt having 3-amino-7-(dimethylamino)-2-methylphenothiazin-5-ium (tolonium) as the counterion. It is a blue nuclear counterstain that can be used to demonstrate Nissl substance and is also useful for staining mast cell granules, both in metachromatic and orthochromatic techniques. It has a role as a fluorochrome, a histological dye and a diagnostic agent. It contains a tolonium.
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCC([C@@H](C[C@H]1O)O)=O)C)C)CC(C)C</smiles> is Flavichalasine J. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>OC(CC/C(=N\CC(O)=O)/C=O)CCC</smiles> is 5-hydroxyoct-1-enoylglycine. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1C/C(=C/[C@]2(C=C([C@H](O2)[C@@H]3[C@@H]1C(=C)C(=O)O3)C)OC)/C</smiles> is a germacranolide isolated from Elephantopus mollis 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 cyclic ether, an enoate ester and a germacranolide. It derives from a tiglic acid.
The molecule <smiles>CC(C)=CCc1cc(ccc1O)-c1coc2cc(O)cc(O)c2c1=O</smiles> is A member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a prenyl group at position 3'. It has been isolated from Ficus mucuso. It has the role of plant metabolite. Its functional parent is isoflavone. It is also related to or classified as 7-hydroxyisoflavones .
The molecule <smiles>[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C</smiles> is 10-deacetylbaccatin III. Its functional parent is baccatin III. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as tetracyclic diterpenoid.
The molecule <smiles>CCCCCCCCCCC/C=C/[C@H]([C@H](CO)[NH3+])O</smiles> is a cationic sphingoid that is the conjugate acid of hexadecasphing-4-enine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a hexadecasphing-4-enine.
The molecule <smiles>[H]C(CCO)=CCC(O)=O</smiles> is A medium-chain hydroxy fatty acid comprising 3-hexenoic acid carrying a 6-hydroxy substituent. Its functional parent is 3-hexenoic acid.  It is also related to or classified as homoallylic alcohol .  It is also related to or classified as medium-chain fatty acid . It is also related to or classified as hydroxy monounsaturated fatty acid, straight-chain fatty acid.
The molecule <smiles>C\C(=C\C=C(\O)C(O)=O)C(O)=O</smiles> is A dicarboxylic acid that is cis,cis-muconic acid in which the hydrogens at positions 2 and 5 are substituted by hydroxy and methyl groups, respectively. Its functional parent is cis,cis-muconic acid.  It is also related to or classified as enol . It is also related to or classified as polyunsaturated dicarboxylic acid.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H]([C@H](C=O)O)O)O)O)O</smiles> is a CDP-sugar having aldehydo-D-ribose as the sugar component with the CDP moiety attached at position 5. It derives from an aldehydo-D-ribose. It is a conjugate acid of a CDP-D-ribose(2-).
The molecule <smiles>CCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-nonenoyl-CoA; major species at pH 7.3. It is a conjugate base of a trans-2-nonenoyl-CoA.
The molecule <smiles>CC1(C)Oc2ccc(cc2C=C1)-c1coc2cc(O)cc(O)c2c1=O</smiles> is A  hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5 and 7 and a 6,6-dimethyl-3,6-dihydro-2H-pyran across positions 3' and 4' respectively. It has been isolated from Ficus mucuso. It has the role of plant metabolite. Its functional parent is isoflavone. It is also related to or classified as hydroxyisoflavone.
The molecule <smiles>C/C(=C\\COP(=O)(O)OP(=O)(O)O)/CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCCC2(C)C)C</smiles> is a copalyl diphosphate. It is a conjugate acid of a 5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate(3-). It is an enantiomer of a 5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate.
The molecule <smiles>O=C\C(=N/CC(O)=O)\C=C\CCCC</smiles> is 1,3-octadienoylglycine. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCNC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)CC)OC[C@@H]1C)C)OC)C</smiles> is (5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-14-(1-oxopropylamino)-N-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCC/C=C/CCCCCCCC(=O)[O-]</smiles> is a long-chain unsaturated fatty acid anion that is the conjugate base of hexadec-9-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, an unsaturated fatty acid anion and a hexadecenoate. It is a conjugate base of a hexadec-9-enoic acid.
The molecule <smiles>CC1(C)Oc2cc3occ(-c4ccc(O)cc4)c(=O)c3c(O)c2C=C1</smiles> is alpinumisoflavone. It has the role of metabolite. It is also related to or classified as isoflavanones .
The molecule <smiles>CC1=CCC(C1(C)C)CC=O</smiles> is an aldehyde that is acetaldehyde in which one of the methyl hydrogens is substituted by a 2,2,3-trimethylcyclopent-3-en-1-yl group. It is a constituent of the essential oil extracted from Angasomyrtus salina. It has a role as a fragrance and a plant metabolite. It is a monocyclic compound and an alpha-CH2-containing aldehyde. It derives from an acetaldehyde. It derives from a hydride of a cyclopentene.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=N4</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C(=O)[O-])Cl</smiles> is a haloacetate(1-) resulting from the deprotonation of the carboxy group of chloroacetic acid. It derives from an acetate. It is a conjugate base of a chloroacetic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide(2-) in which the ceramide N-acyl group is specified as octadecanoyl (stearoyl). It is a conjugate base of an alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0).
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](OC(=O)\C=C\c1ccc(O)cc1)C2(C)C</smiles> is 3-O-trans-p-coumaroyltormentic acid. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>C[C@@H]([C@@H](O)C([O-])=O)C([O-])=O</smiles> is dianion of D-erythro-3-methylmalic acid. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O</smiles> is a glutathione conjugate obtained by formal 1,4-addition of the thiol function of glutathione to the enone function of prostaglandin A2 (where the newly formed stereocentre at position 11 has R-configuration). It is a prostanoid, a glutathione conjugate and an organic sulfide. It derives from a prostaglandin A2. It is a conjugate acid of a (R)-PGA2-S-glutathione conjugate(2-).
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CC=C3</smiles> is 2-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](C[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a trihydroxy-5beta-cholanic acid in which the three hydroxy groups are located at positions 3alpha, 7alpha and 12alpha together with a methyl substituent, with S-configuration, at position 23. It derives from a cholic acid.
The molecule <smiles>CC(C)=CCc1cc(ccc1O)-c1coc2c(C(C=C(C)C)c3cc(ccc3O)-c3coc4cc(O)cc(O)c4c3=O)c(O)cc(O)c2c1=O</smiles> is A hydroxyisoflavone, isoflavone dimer obtained from Ficus mucuso. It has the role of plant metabolite. It is also related to or classified as hydroxyisoflavone.
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCC([C@@H](CC1)O)=O)C)C)CC(C)C</smiles> is Flavichalasine I. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@H](CCCCCCC(=O)O)O)O</smiles> is an (S)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (S)-3-hydroxydodecanedioic acid. It is a conjugate acid of a (S)-3-hydroxydecanedioyl-CoA(5-).
The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)CO)C[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]3CO)O)[C@@H](O)[C@@H](O)[C@@H]2O</smiles> is an amino trisaccharide consisting of alpha-D-mannopyranose, beta-D-mannopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->6) and (1->4) glycosidic bonds. Its functional parent is alpha-D-Manp-(1->6)-beta-D-Manp. Its functional parent is beta-D-Manp-(1->4)-D-GlcpNAc. It is also related to or classified as acetamides, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>Cc1ncc(C(O)=O)c(CO)c1O</smiles> is A pyridinemonocarboxylic acid that is pyridine-3-carboxylic acid substituted by a hydroxy group at position 5, hydroxy methyl group at position 4 and a methyl group at position 6. It has the role of human urinary metabolite. Its functional parent is nicotinic acid. It is a conjugate acid of 5-pyridoxate. It is also related to or classified as methylpyridines, pyridinemonocarboxylic acid, monohydroxypyridine, hydroxymethylpyridine.
The molecule <smiles>OC(CCCC)C\C(=N\CC(O)=O)\C=O</smiles> is 4-hydroxyoct-1-enoylglycine. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C/C=C(/C)\\C(=O)O</smiles> is the (Z)-isomer of 2-methylbut-2-enoic acid. It is found in plant species of the family Apiaceae. It has a role as a plant metabolite. It derives from an isocrotonic acid.
The molecule <smiles>CC(C)=C[C@@H]1C[C@@](C)(Oc2ccc(cc12)-c1coc2cc(O)cc(O)c2c1=O)\C=C\c1cc(ccc1O)-c1coc2cc(O)cc(O)c2c1=O</smiles> is A hydroxyisoflavone, isoflavone dimer obtained from Ficus mucuso. It has the role of plant metabolite. It is also related to or classified as hydroxyisoflavone.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a branched tetrasaccharide consisting of beta-D-mannose having two alpha-D-mannosyl residues attached at the 3- and 6-positions as well as a beta-D-xylosyl residue at the 2-position. It has a role as a carbohydrate allergen.
The molecule <smiles>ClC1=C(OC)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H]([C@H]4[C@]([C@H](CC(N(C1=C2)C5OC(C(O)C(C5O)O)CO)=O)OC(=O)CC)(O4)C)C)C3)=O)C</smiles> is Ansamitocinoside P-2. It is also related to or classified as O-acyl carbohydrate, fatty acid derivative.
The molecule <smiles>[O-]P(=O)=O</smiles> is a divalent inorganic anion obtained by removal of both protons from phosphonic acid It is a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a phosphonate(1-).
The molecule <smiles>CC1=C[C@H](c2cc(ccc2O)-c2coc3cc(O)cc(O)c3c2=O)[C@@](C)(CC1)\C=C\c1cc(ccc1O)-c1coc2cc(O)cc(O)c2c1=O</smiles> is A hydroxyisoflavone, isoflavone dimer obtained from Ficus mucuso. It has the role of EC 3.2.1.31 (beta-glucuronidase) inhibitor. It has the role of plant metabolite. It is also related to or classified as hydroxyisoflavone.