mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C/C(=C/1\\CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA.
The molecule <smiles>[H][C@@]12CC(=C)C3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]</smiles> is A 17-oxo steroid that is androsta-1,4-diene-3,17-dione in which the hydrogens at position 6 are replaced by a double bond to a methylene group. A selective inhibitor of the aromatase (oestrogen synthase) system, it is used in the treatment of advanced breast cancer. It has the role of antineoplastic agent. It has the role of xenobiotic. It has the role of EC 1.14.14.14 (aromatase) inhibitor. It has the role of environmental contaminant. It is also related to or classified as 17-oxo steroid . It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid .
The molecule <smiles>C1C(C[C@@]2([C@](C1)([C@@]3(C(=CC2=O)[C@]4(O)CC[C@@]([C@]4(CC3)C)([C@@H]([C@@H](CCC(C)C)O)C)[H])[H])C)[H])=O</smiles> is A 3-oxo steroid that is 3-dehydroecdysone in which the hydroxy groups at positions 2 and 25 are replaced by hydrogen.    It is also related to or classified as 3-oxo steroid . It is also related to or classified as 14alpha-hydroxy steroid, 22-hydroxy steroid, 6-oxo steroid.
The molecule <smiles>O=C(N1[C@H](CN(C(=O)/C=C/C2=CC=CC=C2)[C@H](C1)CC3=CC=CC=C3)CC4=CC=CC=C4)C5=CC=CC=C5</smiles> is Xenocockiamide D. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>C1C[C@@H](O[C@@H]1CO)N2C=NC3=C2N=CNC3=O</smiles> is a purine 2',3'-dideoxyribonucleoside that is inosine in which the hydroxy groups at both the 2' and the 3' positions on the sugar moiety have been replaced by hydrogen. An antiviral drug, it is used as a medication to treat HIV/AIDS. It has a role as an antimetabolite, a HIV-1 reverse transcriptase inhibitor, an antiviral drug and an EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor.
The molecule <smiles>C(=O)([O-])[C@@H]([NH3+])CSC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C</smiles> is S-[(2E,6E,10E)-geranylgeranyl]-L-cysteine zwitterion. It is also related to or classified as S-polyprenyl-L-cysteine zwitterion, amino-acid zwitterion.
The molecule <smiles>C1C[C@H](C=C[C@H]1CC(=O)C(=O)O)O</smiles> is a tetrahydro-4-hydroxyphenylpyruvic acid with (1R,4R)-stereochemistry. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvate.
The molecule <smiles>OC(C(O)C(O)\C=N\O)C(O)CO</smiles> is A pentol consisting of 1-(hydroxyimino)hexane with five hydroxy substituents placed at positions 2, 3, 4, 5 and 6. It is also related to or classified as pentol .  It is also related to or classified as aliphatic aldoxime . It is also related to or classified as aldohexose derivative.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CCOCC4</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-5-[4-oxanyl(oxo)methyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@@]12CCC[NH+]3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (-)-vincadifformine. The major species at pH 7.3. It is a conjugate acid of a (-)-vincadifformine. It is an enantiomer of a (+)-vincadifformine(1+).
The molecule <smiles>C1=CC=C2C(=C1)C(=CC=N2)C(=O)[O-]</smiles> 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.
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</smiles> is 1-(2-methoxyphenyl)-3-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=C(C(=C1Cl)CC(=O)[O-])Cl)Cl.[NH4+]</smiles> is an ammonium salt comprising equimolar amounts of chlorfenac(1-) anions and ammonium cations. An obsolete herbicide. It has a role as an agrochemical, a herbicide and a synthetic auxin. It contains a chlorfenac(1-).
The molecule <smiles>S(O[C@@H]1[C@@H](NC(=O)C)[C@H](O[C@H]2[C@H](O)[C@H](NC(=O)C)[C@H](O[C@@H]3[C@@H](O[C@@H]4[C@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]6CO[C@@H]7O[C@H]([C@@H](O)[C@@H](O)[C@@H]7O)C)O)O[C@@H]([C@H]4O)CO[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@@H]9O[C@@H]([C@@H](O[C@@H]%10O[C@@H]([C@H](O)[C@H](O)[C@H]%10O)CO)[C@H](O)[C@H]9NC(=O)C)CO)CO)O[C@@H]([C@@H](O)[C@@H]3O)CO)O[C@@H]2CO)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is [(2S,3R,4R,5S,6R)-3-Acetamido-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>C=C/C=C(/C(=O)O)\\[O-]</smiles> is the conjugate base of 2-hydroxypenta-2,4-dienoic acid. It derives from a penta-2,4-dienoate. It is a conjugate base of a 2-hydroxypenta-2,4-dienoic acid. It is a tautomer of a 2-oxopent-4-enoate.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)O[C@@H](CCCCCCCCCCCCCCCCCCCCC(C(C(=O)NCCO)C)=O)C</smiles> is A hydroxy fatty amide ascaroside obtained by obtained by formal condensation of the 24-hydroxy group of (24R)-24-hydroxy-N-(2-hydroxyethyl)-2-methyl-3-oxopentacosanamide with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as N-acylethanolamine . It is also related to or classified as hydroxy fatty amide ascaroside.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of all-trans-heptaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an all-trans-heptaprenyl diphosphate.
The molecule <smiles>[C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC</smiles> is N-tetracosanoyl-3-ketodihydrosphingosine. Its functional parent is tetracosanoate. It is also related to or classified as N-acyl-3-ketodihydrosphingosine .
The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)[C@]([C@@]4(CC3)C)(C5=COC=C5)O)C)C</smiles> is a limonoid that is azadiradione substituted by a hydroxy group at position 17. It has been isolated from Azadirachta indica. It has a role as a metabolite, a plant metabolite and an enzyme inhibitor. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid, a tetracyclic triterpenoid, a tertiary alcohol and a tertiary alpha-hydroxy ketone. It derives from an azadiradione.
The molecule <smiles>CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)/C=C(/C4=CC=C(C=C4)Cl)\\Cl)C</smiles> is an organochlorine acaricide, an organofluorine acaricide and a member of monochlorobenzenes. It has a role as a pyrethroid ester acaricide and a pyrethroid ester insecticide.
The molecule <smiles>CC(=O)OCC=Cc1ccccc1</smiles> is an acetate ester resulting from the formal condensation of cinnamyl alcohol with acetic acid. Found in cinnamon leaf oil. It has the role of insecticide. It has the role of metabolite. It has the role of fragrance. Its functional parent is cinnamyl alcohol. It is also related to or classified as acetate ester .
The molecule <smiles>C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O)O</smiles> is the D-glycero-diastereomer of alpha-D-manno-heptopyranose; a key structural component of the outer cell membrane in Gram-negative bacteria, found in the conserved core oligosaccharide region.
The molecule <smiles>C[NH2+][C@@]1(CCCCC1=O)C2=CC=CC=C2Cl.[Cl-]</smiles> is the hydrochloride salt of esketamine. It has a role as an intravenous anaesthetic, a NMDA receptor antagonist and an analgesic. It contains an esketamine.
The molecule <smiles>N[C@H](CC1=C[NH+]c2ccccc12)C(O)=O</smiles> is D-tryptophanyl radical cation. Its functional parent is D-tryptophan. It is a conjugate acid of D-tryptophanyl radical. It is also related to or classified as tryptophanyl radical cation .
The molecule <smiles>CCCCCC1=C(C(=CC(=C1)O)O)C</smiles> is a resorcinol having methyl and pentyl groups at positions 4 and 5 respectively. It has a role as an antineoplastic agent.
The molecule <smiles>OP(=O)(O)[O-].[K+]</smiles> is a potassium salt in which dihydrogen phosphate(1-) is the counterion. It has a role as a fertilizer. It is a potassium salt and an inorganic phosphate.
The molecule <smiles>C([C@H](C=O)O)S(=O)(=O)[O-]</smiles> is a 3-sulfolactaldehyde(1-) in which the stereocentre at position 3 has S-configuration. It is a conjugate base of a L-3-sulfolactaldehyde. It is an enantiomer of a D-3-sulfolactaldehyde(1-).
The molecule <smiles>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O</smiles> is a monocarboxylic acid that is perfluorinated hexanoic acid. It has a role as an environmental contaminant and a xenobiotic. It derives from a hexanoic acid.
The molecule <smiles>C[C@@H]1[C@H](C2=C(C=C1C)C(=CC(=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC</smiles> is a neolignan that consists of 1,2-dihydronaphthalene substituted by a 2,4,5-trimethoxyphenyl group at position 1 (the 1S,2R stereoisomer), methyl groups at positions 2 and 3, and methoxy groups at positions 5, 7 and 8 repectively. It has a role as an anti-inflammatory agent and a metabolite. It is a member of methoxybenzenes, a member of naphthalenes and a neolignan.
The molecule <smiles>OC(=O)C(=O)Nc1ccc(I)cc1C(O)=O</smiles> is 5-iodo-2-(oxaloamino)benzoic acid. Its functional parent is 2-(oxaloamino)benzoic acid. It is also related to or classified as organoiodine compound .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as icosanoyl. It has a role as a human metabolite. It derives from an icosanoic acid.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(3-methoxyphenyl)-3-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)OC(C)(C)C1CCC(=C)CC1</smiles> is a p-menthane monoterpenoid that is delta-terpineol in which the hydroxy hydrogen has been replaced by an acetyl group. It has a role as a volatile oil component and a plant metabolite. It is a p-menthane monoterpenoid, an acetate ester, an alicyclic compound and an olefinic compound.
The molecule <smiles>CC(NCCC1=CC=C(O)C=C1)C(O)C1=CC=C(O)C=C1</smiles> is A secondary amino compound that is 4-(2-amino-1-hydroxypropyl)phenol in which one of the hydrogens attached to the nitrogen is replaced by a 2-(4-hydroxyphenyl)ethyl group.   It is also related to or classified as secondary alcohol . It is also related to or classified as benzyl alcohols, polyphenol, secondary amino compound.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the acyl groups at positions 1 and 2 are cis-vaccenoyl [(11Z)-octadec-11-enoyl] and palmitoyl (hexadecanoyl) respectively.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4F</smiles> is N-[(4R,7S,8R)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC3CC3)C</smiles> is N-[(4R,7R,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCOC1=C(C(=O)C1=O)OCCCC</smiles> is a cyclic ketone and diether that is a dibutyl ether derivative of squaric acid. It has a role as an immunological adjuvant and an allergen. It is a cyclic ketone and a diether. It derives from a squaric acid.
The molecule <smiles>C(C=NO)=NO</smiles> is an aldoxime obtained by formal condensation of glyoxal with two molar equivalents of hydroxylamine. Its functional parent is glyoxal. It is also related to or classified as aldoxime .
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)O)O)/C)/C)/C)/C)/C)/C)C</smiles> is a dihydroxybenzoic acid where the hydroxy groups are at the 4- and 5-positions together with a heptaprenyl group at the 3-position. It is a conjugate acid of a 3,4-dihydroxy-5-all-trans-heptaprenylbenzoate.
The molecule <smiles>C(CC(C(=O)[O-])[NH3+])C[NH3+]</smiles> is an alpha-amino-acid cation. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an ornithinium(2+). It is a conjugate acid of an ornithine.
The molecule <smiles>CC1=NC2=C(C=CC=C2O)C(=O)N1</smiles> is a member of the class of quinazolines that is quinazolin-4(1H)-one substituted by a hydroxy group at position 8 and a methyl group at position 2. It has been shown to exhibit inhibitory activity against poly(ADP-ribose) polymerase. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is a member of quinazolines and a member of phenols.
The molecule <smiles>[H]C(=O)C([H])=O</smiles> is the dialdehyde that is the smallest possible and which consists of ethane having oxo groups on both carbons. It has the role of pesticide. It has the role of plant growth regulator. It has the role of agrochemical. It has the role of allergen. It is also related to or classified as dialdehyde.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CCC(=O)O)N</smiles> is a tripeptide composed of L-glutamic acid, L-isoleucine and L-phenylalanine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-isoleucine and a L-phenylalanine.
The molecule <smiles>CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is 1-O-acetyl-beta-maltose. Its functional parent is beta-maltose. It is also related to or classified as 1-O-acetylmaltose .
The molecule <smiles>COc1c(OCC(O)C(C)(C)O)ccc2c(OC)c3ccoc3nc12</smiles> is Evoxine. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
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)C(=O)CC3CC3</smiles> is N-[(5S,6R,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[2H]C([2H])(C(=O)O)C(C(=O)O)(C([2H])([2H])C(=O)O)O</smiles> is a deuterated compound that is citric acid in which the four methylene hydrogens are replaced by deuterium. It is a deuterated compound, a tricarboxylic acid and a tertiary alcohol.
The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(C/C=C\\C=C\\C(CCCCCC(=O)[O-])O)O</smiles> is a docosanoid anion that is the conjugate base of resolvin T4, 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 T4.
The molecule <smiles>O[As](=O)(O)[O-].[Na+]</smiles> is an inorganic sodium salt that is the monosodium salt of arsenic acid. It has a role as a carcinogenic agent. It contains an arsenate(1-).
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A cellopentaose in which the anomeric centre at the reducing end has beta-configuration. It is also related to or classified as cellopentaose .
The molecule <smiles>CC1=C(C=C(C=C1)O)CC[C@H]2[C@@H]3CC[C@@H]([C@]3(CCC2=O)C)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)OP(=O)(O)O)O</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid. It derives from a 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid. It is a conjugate acid of a 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA(4-).
The molecule <smiles>[Mg+2].[Mg+2].[Mg+2].C(=O)([O-])C(CC(=O)[O-])(CC(=O)[O-])O.C(=O)([O-])C(CC(=O)[O-])(CC(=O)[O-])O</smiles> is A magnesium salt composed of magnesium and citrate ions in a 3:2 ratio. It has the role of laxative. It is also related to or classified as magnesium salt.
The molecule <smiles>C[C@H](C1=C2C=C3C4=CC(=C(C=C4CCN3C(=O)C2=CN=C1)OC)O)O</smiles> is a member of the class of isoquinolinonaphthyridines that is 5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one bearing additional hydroxy, methoxy and 1-hydroxyethyl substituents at positions 2, 3 and 12. It is an isoquinolinonaphthyridine, a benzopyridoquinolizidine derivative, an alkaloid, an aromatic ether, a secondary alcohol and a member of phenols.
The molecule <smiles>C[NH+]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC</smiles> is the conjugate base of cocaine 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 tropane alkaloid and an ammonium ion derivative. It is a conjugate acid of a cocaine.
The molecule <smiles>CCC(C)(C)C(C)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)OS(=O)(=O)[O-])C</smiles> is a steroid sulfate oxoanion that is the conjugate base of halistanol sulfonic acid F. It is a conjugate base of a halistanol sulfonic acid F.
The molecule <smiles>C1=CC=C2C(=C1)C(=C(N2)O)CC(=O)O</smiles> is a member of the class of indole-3-acetic acids that is indole-3-acetic acid in which the hydrogen at position 2 has been replaced by a hydroxy group. This is a very minor tautomer; the major tautomer is the corresponding oxindole. It is a member of indole-3-acetic acids and a member of hydroxyindoles. It is a conjugate acid of a 2-hydroxy-(indol-3-yl)acetate. It is a tautomer of a 2-oxindole-3-acetic acid.
The molecule <smiles>O([C@H]1[C@@H](O[C@@H](O)[C@@H]1O)[C@H](O)CO)[C@@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO</smiles> is A beta-D-Galf-(1->3)-D-Galf in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-galactofuranose. It is also related to or classified as beta-D-Galf-(1->3)-D-Galf .
The molecule <smiles>C1CN[C@H](CN1)C(=O)O</smiles> 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.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3CCOCC3)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CCC/C=C\\CCCCCCCC(=O)CCC1</smiles> is a macrocycle that is cycloheptadecanone with an unsaturation at position 9 (the 9Z-stereoisomer). It has been found in African Civets. It has a role as a pheromone, a fragrance and an animal metabolite. It is a cyclic ketone and a macrocycle.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)OP(=O)(O)O)O)O)O)O</smiles> is a mannose phosphate that is D-mannose carrying a phosphate group at position 1. It has a role as a fundamental metabolite and a human metabolite. It derives from a D-mannopyranose.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CC(CCCCC/C=C\\CCCC)O)O</smiles> is an N-hydroxytetradecenoylsphingosine-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.
The molecule <smiles>CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(C)O)CCOP(=O)(O)OP(=O)(O)O</smiles> is a thiamine phosphate having a 1-hydroxyethyl substituent at the 2-position on the thiazolium 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-(1-hydroxyethyl)thiamine diphosphate(2-).
The molecule <smiles>C[C@H](CCC1C(O1)(C)CO)[C@H]2CC[C@@]3([C@@]2(CCC4=C3C(=O)C[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C</smiles> is a tetracyclic triterpenoid that is 5alpha-lanosta-8-ene with an epoxy group across positions 24 and 25, a hydroxy group at position 26 and oxo groups at positions 3 and 7. Isolated from the fruiting bodies of Ganoderma pfeifferi, it exhibits antiviral activity against influenza A virus. It has a role as a metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a diketone, a primary alcohol, a tetracyclic triterpenoid and an epoxide. It derives from a hydride of a lanostane.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)O[C@@H](CCCCCCCCCCCCCCCCCCCCCCC(CC(=O)NCCO)=O)C</smiles> is A hydroxy fatty amide ascaroside obtained by obtained by formal condensation of the 26-hydroxy group of (26R)-26-hydroxy-N-(2-hydroxyethyl)-3-oxoheptacosanamide with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as N-acylethanolamine . It is also related to or classified as hydroxy fatty amide ascaroside.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 2-methoxy-N-[(4S,7R,8S)-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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.