mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)C[C@H](C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)[O-].[K+]</smiles> is an organic potassium salt having 2-oxo-3-[(1R)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin potassium, an anticoagulant drug and rodenticide). It contains a (R)-warfarin(1-). It is an enantiomer of a (S)-warfarin potassium.
The molecule <smiles>CCCc1c(nn(-c2ccc(O)cc2)c1-c1ccc(O)cc1)-c1ccc(O)cc1</smiles> is A pyrazole that is 1H-pyrazole bearing three 4-hydroxyphenyl substituents at positions 1, 3 and 5 as well as a propyl substituent at position 4. Potent, subtype-selective estrogen receptor agonist (EC50 ~ 200 pM); displays 410-fold selectivity for ERalpha over ERbeta. Prevents ovariectomy-induced weight gain and loss of bone mineral density, and induces gene expression in the hypothalamus following systemic administration in vivo. It has the role of estrogen receptor agonist.  It is also related to or classified as phenols . It is also related to or classified as pyrazoles.
The molecule <smiles>OC=1C(=C(CCCCCCC/C=C\C/C=C\CC=C)C=CC1)C(O)=O</smiles> is 2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]benzoic acid. Its functional parent is salicylic acid. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>O[C@H]1C[NH2+][C@@H](C1)C([O-])=O</smiles> is an L-alpha-amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of trans-4-hydroxy-L-proline; major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>P1(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(OC[C@H]3O[C@H]([C@@H]([C@@H]3O)O1)N4C=NC=5C(=NC=NC54)N)(=O)[O-])O)N6C=NC=7C(NC(=NC76)N)=O)(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 3',2'-cGAMP; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[N+](C)(C)[C@H](CC1=CC=C(C=C1)O)C(=O)[O-]</smiles> is a D-tyrosine derivative obtained by trimethylation of the amino function of D-tyrosine. It is a tyrosine betaine and a D-tyrosine derivative. It is an enantiomer of a L-tyrosine betaine.
The molecule <smiles>CCCCNC(=O)NS(=O)(=O)C1=CC=C(N)C=C1</smiles> is carbutamide.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>C1=CC=C(C=C1)C(C2=CC=CS2)(C(=O)O)O</smiles> is a 2-hydroxy monocarboxylic acid that is phenylacetic acid bearing hydroxy and 2-thenyl substituents at position 2. It has a role as a hapten. It is a member of thiophenes and a 2-hydroxy monocarboxylic acid. It derives from an acetic acid.
The molecule <smiles>C(CNC(=O)CCNC(=O)[C@H](O)C(COP(=O)([O-])[O-])(C)C)SS(=O)(=O)[O-]</smiles> is (R)-4'-phospho-S-sulfopantetheine(3-). Its functional parent is D-pantetheine 4'-phosphate(2-). It is also related to or classified as sulfur oxoanion, organophosphate oxoanion.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diglyceride where linoleoyl and oleoyl are the two acyl groups. It derives from a linoleic acid and an oleic acid.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC</smiles> is A D-galactosyl-N-acylsphingosine in which the glycosidic bond has beta-configuration and the ceramide N-acyl group is specified as octanoyl. It is also related to or classified as N-acyl-beta-D-galactosylsphingosine . It is also related to or classified as C8 beta-D-glycosyl N-acylsphingosine.
The molecule <smiles>C1C(=O)NC2=C(C=C(C=C2S1)CC(C(=O)O)N)O</smiles> is a member of the class of benzothiazines that is 3,4-dihydro-2H-1,4-benzothiazin-3-one 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 lactam, a member of phenols and a non-proteinogenic alpha-amino acid.
The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)[O-])=C)/CC1)(CC[C@@]2([C@H](C)CCCC(C)(C)O)[H])[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of calcidiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. Its functional parent is calcidiol. It is also related to or classified as seco-cholestane conjugate, steroid glucosiduronic acid anion.
The molecule <smiles>C(NN=CC1=CC(OC)=C(C=C1)O)(=O)C=2C=CN=CC2</smiles> is ftivazide. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O</smiles> is a nucleoside 5'-diphosphate(3-) arising from deprotonation of all three OH groups of the diphosphate function of of inosine 5'-diphosphate (IDP); 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 an IDP.
The molecule <smiles>Nc1nc2n([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1</smiles> is A 3',5'-cyclic purine nucleotide that is 3',5'-cyclic GMP bearing an additional bromo substituent at position 8 on the guanine ring. A membrane permeable cGMP analogue that activates protein kinase G (PKG). It is 4.3-fold more potent than cGMP in activating PKG1alpha and promotes relaxation of tracheal and vascular smooth muscle tissue in vitro. It has the role of muscle relaxant. It has the role of protein kinase G agonist. Its functional parent is 3',5'-cyclic GMP.  It is also related to or classified as organobromine compound . It is also related to or classified as 3',5'-cyclic purine nucleotide.
The molecule <smiles>C[C@@H]1[C@@H](C(=O)O[C@@H]([C@@H](C(=O)O[C@@H]([C@@H](C(=O)O1)NC(=O)CNC(=O)C2=C(C(=CC=C2)O)O)C)NC(=O)CNC(=O)C3=C(C(=CC=C3)O)O)C)NC(=O)CNC(=O)C4=C(C(=CC=C4)O)O</smiles> is a crown compound that is enterobactin in which the pro-R hydrogens at positions 2, 6 and 10 of the trilactone backbone are replaced by methyl groups, and in which a glycine spacer separates the trilactone backbone from each of the catecholamide arms. It is the endogenous siderophore of Bacillus subtilis, used for the acquisition of iron. It has a role as a metabolite and a bacterial metabolite. It is a crown compound, a member of catechols and a macrocyclic lactone.
The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@H](C)CCCC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)[O-])(C)C)[H])[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of calcidiol 25-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. Its functional parent is calcidiol. It is also related to or classified as seco-cholestane conjugate, steroid glucosiduronic acid anion.
The molecule <smiles>C(C(NCCN(C(C)C)C(C)C)=O)N1C(=O)CCC1</smiles> is pramiracetam. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCC(C=O)O</smiles> is a long-chain aldehyde that is octadecanal in which one of the hydrogens at position 2 is replaced by a hydroxy group. It is a long-chain fatty aldehyde and a secondary alcohol.
The molecule <smiles>Nc1nc2n([C@@H]3O[C@@H]4COP([O-])(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1</smiles> is an organophosphate oxoanion that is the conjugate base of 8-bromo-3',5'-cyclic GMP, arising from deprotonation of the phosphate OH group. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[H][C@@]12N(C(=O)\C(C1=O)=C(\C)[O-])C(C)(C)[C@]1([H])Cc3cccc4[nH]cc(c34)[C@]21[H]</smiles> is an organic anion that is the conjugate base of alpha-cyclopiazonic acid; major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>C1=CC(=C(C(=C1)Cl)C2=C3C=CC(=NN3C=NC2=O)SC4=C(C=C(C=C4)F)F)Cl</smiles> is a member of the class of pyrimidopyridazines that is 6H-pyrimido[1,6-b]pyridazin-6-one substituted at positions 2 and 5 by (2,4-difluorophenyl)sulfanyl and 2,6-dichlorophenyl groups respectively It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an anti-inflammatory drug and an apoptosis inducer. It is a pyrimidopyridazine, a difluorobenzene, a dichlorobenzene and an aryl sulfide.
The molecule <smiles>CNC(=O)N(CCC[C@@H](C(=O)[O-])[NH3+])O</smiles> is an L-citrulline derivative in which the delta-nitrogen atoms carries a hydroxy group and one of the omega-nitrogen atoms carries a methyl group; major species at pH 7.3. It is an amino acid zwitterion and a non-proteinogenic L-alpha-amino acid. It derives from a L-citrulline zwitterion.
The molecule <smiles>S(NC1=NC(=CS1)C)(=O)(=O)C2=CC=C(C=C2)N</smiles> is sulfamethylthiazole.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>CCC1=C(C(=O)C=NN1C2=CC=C(C=C2)Cl)C(=O)O</smiles> is a pyridazinone that is 1-(p-chlorophenyl)pyridazin-4-one which is substituted at positione 5 and 6 by carboxy and ethyl groups, respectively. It is used (particularly as the potassium salt, known as clofencet-potassium) as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union. It has a role as a chemical hybridisation agent. It is a member of monochlorobenzenes, a monocarboxylic acid, a pyridazinone and a biaryl. It is a conjugate acid of a clofencet(1-).
The molecule <smiles>[Na+].Nc1nc2n([C@@H]3O[C@@H]4COP([O-])(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1</smiles> is an organic sodium salt having 8-bromoguanosine 3',5'-cyclic phosphate as the counterion. A membrane permeable cGMP analogue that activates protein kinase G (PKG). It is 4.3-fold more potent than cGMP in activating PKG1alpha and promotes relaxation of tracheal and vascular smooth muscle tissue in vitro. It has the role of muscle relaxant. It has the role of protein kinase G agonist. It is also related to or classified as organic sodium salt.
The molecule <smiles>NC(CC=C)C(O)=O</smiles> is A glycine derivative that is glycine substituted by a prop-1-en-3-yl group at position 2. It has the role of EC 4.1.1.15 (glutamate decarboxylase) inhibitor.  It is also related to or classified as alpha-amino acid . It is also related to or classified as glycine derivative, olefinic compound.
The molecule <smiles>O=C(NC12CC3CC(C1)CC(C2)C3)C4=NN(C=5C4=CC=CC5)CCCC(O)C</smiles> is AKB48 N-(4-hydroxypentyl) metabolite. It is also related to or classified as indazoles, aromatic amide.
The molecule <smiles>S(NC1=CC(=NS1)C)(=O)(=O)C2=CC=C(C=C2)N</smiles> is sulfasomizole.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>C(CCCC/C=C/C1=N[C@H]1C(=O)O)CCCCC=C(Br)Br</smiles> is a 2H-azirine that is 2H-azirene-2-carboxylic acid substituted by a 13,13-dibromotrideca-1,12-dien-1-yl group at position 3 (the 2R stereoisomer). It is isolated from the marine sponge Siliquariaspongia sp. and exhibits antibacterial properties. It has a role as a metabolite and an antibacterial agent. It is a monocarboxylic acid and an organobromine compound. It derives from a 2H-azirine.
The molecule <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is an doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of aldehydo-D-galactose 6-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[Na+].CCCC([O-])=O</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of butyric acid by a sodium ion. It has the role of geroprotector. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It is also related to or classified as organic sodium salt.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H](OCC=2C=CC=CC2)OC1)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H](O)[C@H](O5)C(O)=O)O)O)O)O</smiles> is A tetrasaccharide derivative that is beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl in which the reducing end hydroxy hydrogen has been replaced by a benzyl group. It is also related to or classified as glycoside . It is also related to or classified as carbohydrate acid derivative, tetrasaccharide derivative.
The molecule <smiles>[C]#C</smiles> is ethynyl.  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as organic radical.
The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)CCCC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)[O-])(C)C)[H])[H])C</smiles> 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. Its functional parent is calcitriol. It is also related to or classified as seco-cholestane conjugate, steroid glucosiduronic acid anion.
The molecule <smiles>CCC1=C(NC(=O)CSC(=O)NNC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)OC(C)(C)C)C=CC=C1</smiles> is A carbohydrazide that is L-tryptophan in which the amino and carboxy groups are substituted by tert-butoxycarbonyl and 2-({[2-(2-ethylanilino)-2-oxoethyl]sulfanyl}carbonyl)hydrazinyl groups, respectively. It is a potent and reversible inhibitor of human cathepsin L (IC50 = 56 nM). It has the role of antiplasmodial drug. It has the role of cathepsin L (EC 3.4.22.15) inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as tert-butyl ester . It is also related to or classified as carbohydrazide .  It is also related to or classified as thioester . It is also related to or classified as L-tryptophan derivative.
The molecule <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A pyrimidine ribonucleoside 5'-triphosphate having uracil as the nucleobase. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of UTP(4-). It is a conjugate acid of UTP(3-). It is also related to or classified as uridine 5'-phosphate, pyrimidine ribonucleoside 5'-triphosphate.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCC/C=C/C(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E,10R)-10-hydroxyundec-2-enoic 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, an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#17 and a (2E,10R)-10-hydroxyundec-2-enoic acid.
The molecule <smiles>CC(C)(C)N1C=NC2=C1C(=O)N(C(=O)N2C(C)(C)C)C(C)(C)C</smiles> is A deuterated isotopologue of caffeine in which the nine hydrogens contained in the 1, 3, and 7 methyl groups are substituted with deuterium. It has the role of adenosine receptor antagonist. It is also related to or classified as oxopurine, deuterated compound.
The molecule <smiles>COc1ccc2cccc(N3CCN(CCNC(=O)c4ccc(F)cc4)CC3)c2c1</smiles> is A benzamide obtained by formal condensation of the carboxy group of 4-fluorobenzoic acid with the primary amino group of 2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethylamine. Highly potent selective 5-HT1A receptor full agonist (pKi values are 9.0, 6.6, 7.5, 6.6 and < 6.0 for 5-HT1A, 5-HT1B, 5-HT1C, 5-HT2 and 5-HT3 receptors respectively). Possibly binds between the agonist binding site and the G protein interaction switch site, affecting the activation mechanism, and may display positive cooperativity. Anxiolytic following central administration in vivo. It has the role of anxiolytic drug. It has the role of serotonergic agonist.  It is also related to or classified as organofluorine compound . It is also related to or classified as benzamides, N-alkylpiperazine, N-arylpiperazine, methoxynaphthalene.
The molecule <smiles>[H][C@@]12CCCC[C@@]1([H])[C@@H]([C@H](C)C=C2)c1cc(OC)c(CO)c(=O)o1</smiles> is solanapyrone E.  It is also related to or classified as solanapyrone . It is also related to or classified as octahydronaphthalenes.
The molecule <smiles>C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)OC)C(=C1)OC)[O-])O</smiles> is A phenolate anion that is the conjugate base of 4-O-methylxanthohumol, 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 also related to or classified as phenolate anion.
The molecule <smiles>C[NH+]1CCC2=C(C1)C1=C(CC3=C2C=CC=C3)C=CC=C1</smiles> is A tertiary ammonium ion that is the conjugate acid of setiptiline obtained by protonation of the tertiary amino group. Major microspecies at pH 7.3. It is a conjugate acid of setiptiline. It is also related to or classified as tertiary ammonium ion .
The molecule <smiles>C[C@H]1C[NH+]([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@H]1O)C</smiles> is an ammonium ion obtained by the protonation of the tertiary amino group of the fumigaclavine B; major species pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a fumigaclavine B.
The molecule <smiles>[H]C(=O)c1c(OC)cc(oc1=O)[C@@H]1[C@H](C)C=C[C@]2([H])CCCC[C@@]12[H]</smiles> is solanapyrone D.  It is also related to or classified as solanapyrone . It is also related to or classified as octahydronaphthalenes, pyrancarbaldehyde.
The molecule <smiles>[H+].COc1ccc2cccc(N3CCN(CCNC(=O)c4ccc(F)cc4)CC3)c2c1</smiles> is A singly-charged organic cation obtained by protonation of 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide. It is a conjugate acid of 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>[H]C(=O)c1c(NCCO)cc(oc1=O)[C@@H]1[C@@H](C)C=C[C@@]2([H])CCCC[C@@]12[H]</smiles> is solanapyrone C.  It is also related to or classified as solanapyrone . It is also related to or classified as octahydronaphthalenes, pyrancarbaldehyde.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)O</smiles> is an icosadienoic acid with double bonds at positions 11 and 14 (both Z). It has a role as a metabolite. It is a conjugate acid of an (11Z,14Z)-icosadienoate. It derives from a hydride of an icosanoic acid.
The molecule <smiles>O(C=1C=C(CCC(=NO)C)C=CC1O)C</smiles> is 4-(4-hydroxy-3-methoxyphenyl)butan-2-one oxime. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>OC(CC(CC)O)=O</smiles> is A short-chain fatty acid that is valeric acid in which one of the methylene hydrogens at position 3 has been replaced by a hydroxy group. Its functional parent is valeric acid. It is also related to or classified as short-chain fatty acid . It is also related to or classified as 3-hydroxy fatty acid . It is also related to or classified as ketone body.
The molecule <smiles>CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C</smiles> is A 3-oxo-Delta(4) steroid that is gon-4-en-3-one that carries ethyl, hydroxy, and ethynyl groups at positions 13, 17 and 17, respectively.  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as terminal acetylenic compound . It is also related to or classified as 17-hydroxy steroid.
The molecule <smiles>CN1CCC2=C(C1)C1=C(CC3=C2C=CC=C3)C=CC=C1</smiles> is A tetracyclic antidepressant that is 2,3,4,9-tetrahydro-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine carrying a methyl group at position 2. Its maleate salt is used for the treatment of depression in Japan. It has the role of alpha-adrenergic antagonist. It has the role of serotonergic antagonist. It is also related to or classified as tetracyclic antidepressant, tertiary amino compound.
The molecule <smiles>C1=CC(=O)C(=O)C=C1C[C@@H](C(=O)[O-])[NH3+]</smiles> is zwitterionic form of L-dopaquinone 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 L-dopaquinone.
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O</smiles> is a myricetin O-glucuronide that is myricetin with a beta-D-glucosiduronic acid residue attached at the 5-position. It has a role as a metabolite. It is a myricetin O-glucuronide, a pentahydroxyflavone, a member of flavonols and a monosaccharide derivative.
The molecule <smiles>C[n+]1ccc(cc1)-c1ccccc1</smiles> is A pyridinium ion that is N-methylpyridinium having a phenyl substituent at the 4-position. It has the role of herbicide. It has the role of neurotoxin. It has the role of apoptosis inducer. It has the role of human xenobiotic metabolite. It is also related to or classified as pyridinium ion.
The molecule <smiles>S(OCC1OC(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)C(O)C(O)C1O)(O)(=O)=O</smiles> is 1-O-Caffeoyl-(b-D-glucose 6-O-sulfate). Its functional parent is hydroxycinnamic acid. It is also related to or classified as glycoside .
The molecule <smiles>CC(=C)C1CCC(=CC1)C(=O)[O-]</smiles> is the monocarboxylic acid anion formed by loss of a proton from the carboxy group of perillic acid; principal microspecies at pH 7.3. It is a conjugate base of a perillic acid.
The molecule <smiles>COc1cc(\C=C\CCCC\C=C\C=C\C)oc(=O)c1CO</smiles> is A prosolanapyrone that is prosolanapyrone I in which one of the hydrogens of the methyl substituent at position 3 of the pyrone ring is substituted by a hydroxy group. It is also related to or classified as primary alcohol . It is also related to or classified as prosolanapyrone.
The molecule <smiles>CC(=CCC1=C(C=CC(=C1)C2=CC(=C3C4=CC(=C(C=C4OC3=C2OC)OC)O)OC)O)C</smiles> is a member of the class of dibenzofurans that is 3,6,9-trimethoxydibenzo[b,d]furan-2-ol substituted by a 4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl substituent at position 3. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite and an antineoplastic agent. It is an aromatic ether, a member of dibenzofurans and a member of phenols.
The molecule <smiles>C1[C@@]2([C@@]([C@@]3(C([C@@H]1O)=CC(CC3)=O)C)([C@H](C[C@@]4([C@@](CC[C@@]24[H])(O)C(CO)=O)C)O)[H])[H]</smiles> is A C21-steroid that is cortisol bearing an additional hydroxy substituent at the 6beta-position. In humans, it is produced as a metabolite of cortisol by cytochrome p450-3A4 (CYP3A4, an important enzyme involved in the metabolism of a variety of exogenous and endogenous compounds) and can be used to detect moderate and potent CYP3A4 inhibition in vivo. It has the role of probe. It has the role of mammalian metabolite. It has the role of human metabolite. Its functional parent is cortisol. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as tertiary alpha-hydroxy ketone .   It is also related to or classified as 11beta-hydroxy steroid .   It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as C21-steroid . It is also related to or classified as 17alpha-hydroxy steroid, 21-hydroxy steroid, 6beta-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>Cl.OCCNCCCOC1=C(Cl)C(Cl)=CC=C1</smiles> is 2,3-DCPE hydrochloride is a selectively induces apoptosis and downregulates Bcl-XL protein expression in various human cancer cells versus normal cells in vitro. It is also related to or classified as organic molecular entity.
The molecule <smiles>S(NC(C=C(C)C)=O)(=O)(=O)C1=CC=C(C=C1)N</smiles> is sulfadicramide.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>C[N+](C)(C)C[C@H](CC(=O)[O-])O</smiles> is the (S)-enantiomer of carnitine. It is a conjugate base of a (S)-carnitinium. It is an enantiomer of a (R)-carnitine.