mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=CC(=O)O[C@@H]1[C@]2(C[C@@H]3[C@@]4([C@@H]2[C@H]([C@@H]([C@@H]([C@@H]4[C@H](C(=O)O3)O)CO)O)O)C)C</smiles> is a quassinoid isolated from he ethanol extract of the stem of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a quassinoid, a butenolide, a tetrol and an organic heterotricyclic compound.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)O)OC)O)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a 2-methoxy-6-all-trans-polyprenylhydroquinone in which the polyprenyl component is specified as all-trans-nonaprenyl. It is a 2-methoxy-6-all-trans-polyprenylhydroquinone and a member of hydroquinones.
The molecule <smiles>COC(=O)C[C@@H](O)C[C@H](O)CC\C(C)=C\C=C</smiles> is Ieodomycin A. It has the role of metabolite. It is also related to or classified as aliphatic alcohol .
The molecule <smiles>C1=CC(=CC=C1CSCC2=CC=C(C=C2)O)O</smiles> is an organic sulfide that consists of two 4-hydroxybenzyl groups covalently bound to a central sulfur atom. It is isolated from Gastrodia elata and Pleuropterus ciliinervis and exhibits neoroprotective activity. It has a role as a metabolite, an EC 3.5.1.98 (histone deacetylase) inhibitor and a neuroprotective agent. It is an organic sulfide and a polyphenol.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCC</smiles> is a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl group is specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate.
The molecule <smiles>C(CON=C(N)N)[C@@H](C(=O)O)N.OS(=O)(=O)O</smiles> is an organic sulfate salt obtained by combining L-canavanine with one molar equivalent of sulfuric acid. It has a role as a plant metabolite. It contains a L-canavanine(1+).
The molecule <smiles>CCCCCCCCCCCCCCC([O-])=O</smiles> is A straight-chain, saturated fatty acid anion resulting from the deprotonation of the carboxy group of pentadecanoic acid. It is the major species at pH 7.3. It has the role of animal metabolite. It has the role of plant metabolite. It is also related to or classified as long-chain fatty acid anion .  It is also related to or classified as fatty acid anion 15:0 . It is also related to or classified as straight-chain saturated fatty acid anion.
The molecule <smiles>CC(=O)Nc1ccc(C([O-])=O)c(O)c1</smiles> is an amidobenzoate that is the conjugate base of 4-acetamidosalicylic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is 4-acetamidosalicylic acid. It is also related to or classified as monohydroxybenzoate, amidobenzoate.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C</smiles> is N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCc1c(OC)oc(\C=C\C(C)C\C=C\C(C)=C\C(C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(\C)=C\C)c(C)c1=O</smiles> is PM060431. It has the role of metabolite. It is also related to or classified as terpene glycoside.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O</smiles> is a 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of 2'-deoxycytidine 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 dCTP. It is a conjugate acid of a dCTP(4-).
The molecule <smiles>CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC)O)OC</smiles> is a benzylisoquinoline alkaloid that is 1,2,3,4-tetrahydroisoquinolin-7-ol which is substituted by 3,4-dimethoxybenzyl, methyl, and methoxy groups at positions 1, 2, and 6, respectively (the 1S enantiomer). It is a benzyltetrahydroisoquinoline, a member of phenols, a tertiary amino compound, an aromatic ether and a benzylisoquinoline alkaloid. It is a conjugate base of a (S)-codamine(1+).
The molecule <smiles>C1CCC(C1)CCC(=O)NC2=CC=CC=C2C3=CC=CC=C3</smiles> is a secondary carboxamide resulting from the formal condensation of the carboxy group of 3-cyclopentylpropionic acid with the amino group of [biphenyl]-2-amine. It is a member of biphenyls, a secondary carboxamide and a member of cyclopentanes. It derives from a 3-cyclopentylpropionic acid.
The molecule <smiles>O[C@@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O</smiles> is A organophosphate oxoanion that is the tetraanion of D-tagatofuranose 1,6-bisphosphate. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(=O)Nc1ccc(C(O)=O)c(O)c1</smiles> is A amidobenzoic acid that consists of salicylic acid bearing an acetamido substituent at position 4. Its functional parent is salicylic acid. It is also related to or classified as monohydroxybenzoic acid, amidobenzoic acid.
The molecule <smiles>CCc1c(OC)oc(\C=C\C(C)C\C=C\C(C)=C\C(C)C(O)C(\C)=C\C)c(C)c1=O</smiles> is PM060054. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(CCCCCCCCCCCCCC)O</smiles> is a palmitate ester resulting from the formal condensation of palmitic acid with 1,2-hexadecandiol. It derives from a 1,2-hexadecanediol.
The molecule <smiles>C1=CC(=C(C=C1/C=C\\C(=O)O[C@@H]([C@H](C(=O)O)O)C(=O)O)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of cis-caffeic acid with one of the hydroxy groups of meso-tartaric acid. It has a role as a metabolite. It is a cinnamate ester, a dicarboxylic acid, a tetraric acid derivative and a member of catechols. It derives from a meso-tartaric acid and a cis-caffeic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 22 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>C(=O)(O)COC</smiles> is A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a methoxy group. It has the role of mutagen. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of human xenobiotic metabolite. Its functional parent is acetic acid. It is a conjugate acid of methoxyacetate.  It is also related to or classified as ether . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)[O-])C3=CC(=C(C(=C3)OC)OC)OC)O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO</smiles> is 4-[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>COc1oc(\C=C\C(C)C\C=C\C(C)=C\[C@@H](C)[C@@H](O)C(\C)=C\C)c(C)c(=O)c1C</smiles> is PM050463. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>CC(O)C(=O)C1=Nc2c(NC1)nc(N)[nH]c2=O</smiles> is sepiapterin. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as pterins.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 4-phosphate 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-phosphate(3-).
The molecule <smiles>C1C=C[C@H]([C@H](C1=O)[NH3+])C(=O)[O-]</smiles> is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is an enantiomer of a (1S,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate. It is a tautomer of a (1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid.
The molecule <smiles>C(=O)([O-])COC.[Na+]</smiles> is an organic sodium salt comprising equal numbers of sodium and methoxyacetate ions. It has the role of mutagen. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of human xenobiotic metabolite. It is also related to or classified as organic sodium salt.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl substituent is specified as heptadecanoyl It derives from a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>O[C@H]1C=CC=C([C@H]1O)c1ccc(Cl)cc1</smiles> is A cyclohexenediol that has cis hydroxy groups at C-1 and C-2, double bonds at  C-3 and C-5, and a 4-chlorophenyl substituent at C-3, the configurations at C-1 and C-2 being S and R respectively. Its functional parent is 4'-chlorobiphenyl-2,3-diol. Its functional parent is (1S,2R)-3-phenylcyclohexa-3,5-diene-1,2-diol. It is also related to or classified as cyclohexadienediol . It is also related to or classified as organochlorine compound .
The molecule <smiles>C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1</smiles> is levosimendan. It has the role of vasodilator agent. It has the role of anti-arrhythmia drug. It has the role of cardiotonic drug. It has the role of EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor. It is also related to or classified as nitrile .  It is also related to or classified as hydrazone . It is also related to or classified as pyridazinone.
The molecule <smiles>[Bi+3].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> is it is a colour additive. It is also related to or classified as bismuth coordination entity.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3</smiles> is N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1oc(\C=C\C(C)C\C=C\C(C)=C\C(C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(\C)=C\C)c(C)c(=O)c1C</smiles> is PM050511. It has the role of metabolite. It is also related to or classified as terpene glycoside.
The molecule <smiles>OC(=O)CCCCCCC1=C(CCCCCCCC#C)C1</smiles> is A long-chain, polyunsaturated fatty acid composed of 9-octadecenoic acid having a terminal alkyne group and a 9,10-cyclopropenyl group. It has the role of mitogen. It is also related to or classified as long-chain fatty acid .    It is also related to or classified as terminal acetylenic compound . It is also related to or classified as cyclopropenyl fatty acid, acetylenic fatty acid, polyunsaturated fatty acid.
The molecule <smiles>C(CSC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)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](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@H](O2)[C@@H]([C@H]9O)O)CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])O)O)C(=O)[O-]</smiles> is a carbohydrate acid derivative anion obtained by global deprotonation of the carboxy groups of sugammadex. It is a conjugate base of a sugammadex.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)C[C@H](CO)OC(=O)C</smiles> is a long-chain primary fatty alcohol that is henicosan-1-ol which carries an acetoxy group at position 2, keto group at position 4, and two double bonds at positions 12 and 15. It is a long-chain primary fatty alcohol, an acetate ester and a ketone.
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](C4=CC=CC=C4)[NH3+])O</smiles> is an acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of (3R)-3-ammonio-3-phenylpropanoyl-CoA(3-). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (3R)-3-amino-3-phenylpropanoyl-CoA.
The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)[O-])C3=CC(=C(C(=C3)OC)OC)OC)O)OC</smiles> is major microspecies at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>O=[Mo](=O)([O-])[O-].[Na+].[Na+].O.O.O.O</smiles> is A hydrate that is the tetrahydrate form of sodium molybdate. It has the role of poison. It is also related to or classified as hydrate, inorganic sodium salt.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C</smiles> is N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12CC[C@H](C)[C@@]3(C)[C@H](OC(=O)C(C)C)c4c(C)coc4C(=O)[C@@]13O2</smiles> is (1aR,4S,4aS,5S,9aS)-4,4a,6-Trimethyl-9-oxo-2,3,4,4a,5,9-hexahydro-1aH-oxireno[8,8a]naphtho[2,3-b]furan-5-yl 2-methylpropanoate. It has the role of metabolite. It is also related to or classified as benzofurans.
The molecule <smiles>O=C(N1CCCC1)/C=C/C2=CC=CC=C2</smiles> is 1-Cinnamoylpyrrolidine. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>CCN(CC)C1=CC2=C(C=C1)C=C3C=CC(=[N+](CC)CC)C=C3O2.[Cl-]</smiles> is an organic chloride salt having 6-(diethylamino)-N,N-diethyl-3H-xanthen-3-iminium as the cation. Depending on the mode of manufacture, pyronin B also exists in the form of an FeCl3 complex. It has a role as a histological dye. It is an organic chloride salt and an iminium salt. It contains a pyronin B(1+).
The molecule <smiles>C[C@]1([C@H](CCC2=COC3=C(C[C@H]21)C=C(C=C3)C(=O)O)Br)CC[C@@H]4C(=C)CC[C@@H](C4(C)C)Br</smiles> is a dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine-2-carboxylic acid with an isolated double bond between positions 6 and 6a and is substituted by a bromo, a 2-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]ethyl and a methyl group at positions 9, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a member of benzoic acids, a cyclic ether, a dibenzooxepine, a diterpenoid and an organobromine compound.
The molecule <smiles>C1=C(NC=N1)CCC(=O)O</smiles> is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 3 has been replaced by an imidazol-4-yl group. It is a member of imidazoles and a monocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a dihydrourocanate.
The molecule <smiles>Oc1ccc2c(c1)oc(-c1ccc(O)c(O)c1)c([O-])c2=O</smiles> is A flavonoid oxoanion that is the conjugate base of fisetin. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>[H][C@@]12CCC[C@H](C)[C@@]1(C)[C@H](OC(=O)[C@](C)(N)CC)c1c(C)coc1C2=O</smiles> is (R)-((4S,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-4-yl) 2-amino-2-methylbutanoate. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C[C@H]1[C@H](O1)C/C=C\\CCCC(=O)O</smiles> is an 8,9-EET in which the epoxy moiety has 8R,9S-configuration. It has a role as a human xenobiotic metabolite, a marine xenobiotic metabolite, a rat metabolite and a mouse metabolite. It is a conjugate acid of an (8R,9S)-EET(1-). It is an enantiomer of an (8S,9R)-EET.
The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO</smiles> is 4-[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>COC1=CC(=C(C=C1)[C@@H]2COC3=C(C2O)C=CC(=C3)O)O</smiles> is a 7,2'-dihydroxy-4'-methoxyisoflavanol that has R configuration at position 3. It is an aromatic ether, a secondary alcohol, a member of hydroxyisoflavans, a methoxyisoflavan and a 7,2'-dihydroxy-4'-methoxyisoflavanol. It is a conjugate base of a (3R)-7,2'-dihydroxy-4'-methoxyisoflavanol 4-oxonium cation. It derives from a hydride of a (R)-isoflavan.
The molecule <smiles>C[C@@H]1CCCC2=CC[C@H](C[C@]12C)C(=C)C</smiles> is a sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene substituted by methyl groups at positions 4 and 4a and a prop-1-en-2-yl group at position 6 (the 4R,4aR,6R-stereoisomer). It has a role as a plant metabolite. It is a sesquiterpene, a carbobicyclic compound and a member of octahydronaphthalenes.
The molecule <smiles>C(=O)([O-])COC</smiles> is A monocarboxylic acid anion that is the conjugate base of methoxyacetic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2</smiles> is 4H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position is substituted by chlorine and that at position 7 is substituted by a sulfonamide group. A diuretic, it is used for treatment of oedema and hypertension. It has a role as a diuretic and an antihypertensive agent.
The molecule <smiles>[H][C@@]12CCC[C@H](C)[C@@]1(C)[C@H](OC(=O)C(C)C)c1c(C)coc1C2=O</smiles> is (4S,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-4-yl isobutyrate. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC(=C1)F)C[C@@H](C(=O)O)N</smiles> is a phenylalanine derivative that is L-phenylalanine in which the hydrogen at position 3 on the benzene ring is replaced by a fluoro group. It is a L-phenylalanine derivative, a non-proteinogenic L-alpha-amino acid and a member of monofluorobenzenes.
The molecule <smiles>OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is A ketoheptose phosphate consisting of sedoheptulose having a phosphate group at the 7-position. It is an intermediate metabolite in the pentose phosphate pathway. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is sedoheptulose. It is a conjugate acid of sedoheptulose 7-phosphate(2-). It is also related to or classified as ketoheptose phosphate, sedoheptulose derivative.
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])C(=O)[O-])OP(=O)([O-])[O-])OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is (KDO)3-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy groups. It is the major species at pH 7.3. It is a conjugate base of a (KDO)3-lipid IVA.
The molecule <smiles>C1=CC(=CC=C1C[C@H](C(=O)[O-])N)[O-]</smiles> is the D-enantiomer of tyrosinate(2-). It has a role as an Escherichia coli metabolite. It is a conjugate base of a D-tyrosinate(1-). It is an enantiomer of a L-tyrosinate(2-).
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O</smiles> is a UDP-N-acetyl-D-galactosamine 4,6-bissulfate(4-) in which the anomeric centre of the galactosamine fragment has alpha-configuration It is a conjugate base of an UDP-N-acetyl-alpha-D-galactosamine 4,6-bissulfate.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)NCCO</smiles> is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of oleic acid. The monounsaturated analogue of the endocannabinoid anandamide. It has the role of geroprotector. It has the role of PPARalpha agonist. It has the role of EC 3.5.1.23 (ceramidase) inhibitor. Its functional parent is oleic acid. It is also related to or classified as N-acylethanolamine 18:1 . It is also related to or classified as N-(long-chain-acyl)ethanolamine . It is also related to or classified as endocannabinoid.
The molecule <smiles>CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC)[C@H](C[C@H]2C)OC</smiles> is A macrolide lactam containing a 23-membered lactone ring, originally isolated from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis. It has the role of immunosuppressive agent. It has the role of bacterial metabolite. It is also related to or classified as macrolide lactam.
The molecule <smiles>C[C@H]1[C@H](O)CCC2=CC(=O)[C@@H](C[C@]12C)C(\C)=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is (3S,4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-((E)-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one. It has the role of metabolite. It is also related to or classified as terpene glycoside.
The molecule <smiles>[Na+].C(=O)([O-])CO</smiles> is an organic sodium salt comprising equal numbers of sodium and glycolate ions. It has the role of keratolytic drug. It is also related to or classified as organic sodium salt.