jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O
The molecule is a monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 is replaced by a 2,4-dichlorophenoxy group. A selective post-emergence herbicide. It has a role as an agrochemical, a synthetic auxin and a phenoxy herbicide. It is an organochlorine compound, a monocarboxylic acid and an aromatic ether. It is a conjugate acid of a 4-(2,4-dichlorophenoxy)butanoate.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)NC(=O)C)O)CO)O)O)NC(=O)C)O)O)O
The molecule is an oligosaccharide derivative that is an undecasaccharide in which two tetrasaccharide branches, each formed from alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino oligosaccharide.
SMILES: CCCCCCCC/C=C/CCCC(=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
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5E)-tetradecenoic acid. It has a role as a rat metabolite. It is an 11,12-saturated fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (5E)-tetradecenoyl-CoA(4-).
SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)[NH3+])O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C[NH3+])O)O)[NH3+])O)O)[NH3+]
The molecule is an organic cation obtained by protonation of the six amino groups of framycetin; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a framycetin.
SMILES: C1=CC=C2C(=C1)C(=CN2)C3=CC(=C(N3)C(=O)O)C4=C(NC5=CC=CC=C54)O
The molecule is a pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 by a 3-hydroxyindol-3-yl group at at position 5 by an indol-3-yl group. It has a role as a bacterial metabolite. It is a member of hydroxyindoles, a monocarboxylic acid and a pyrrolecarboxylic acid. It is a conjugate acid of a deoxyviolaceinate.
SMILES: CCC(=O)OCC(COC(=O)CC)OC(=O)CC
The molecule is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by propionic acid. It has a role as a flavouring agent. It is a triglyceride and a propanoate ester.
SMILES: CC1=CC(=C(C(=C1C(=O)C2=C(C=CC(=C2C)Br)OC)OC)OC)OC
The molecule is a member of the class of benzophenones that is benzophenone in which one of the phenyl groups is substituted by methoxy groups at positions 2, 3, and 4 and by a methyl group at position 6, while the other is substituted at positions 2, 3, and 6 by methyl, bromine, and methoxy groups, respectively. A fungicide with protectant and curative properties, it is used for the control of powdery mildew in cereals and grape vines. It has a role as an antifungal agrochemical. It is a member of benzophenones, an aromatic ether, an organobromine compound and an aryl phenyl ketone fungicide.
SMILES: CC(=O)N1CCCC(=C1)[C@H]2CCCCN2
The molecule is a piperidine alkaloid that is piperidine substituted by a 1-acetyl-1,4,5,6-tetrahydropyridin-3-yl group at position 2 (the 2R-stereoisomer). It has a role as a plant metabolite and a teratogenic agent. It is a piperidine alkaloid, a N-acylpiperidine and a member of acetamides.
SMILES: C1=CC=C2C(=C1)C(=CN2)CCNCCSSCCNCCC3=CNC4=CC=CC=C43
The molecule is an organic disulfide composed of two molecules of 2-{[2-(1H-indol-3-yl)ethyl]amino}ethane-1-thiol linked together via a disulfide bond. It is a glucose-6-phosphate dehydrogenase (G6PD) activator which reduces oxidative stress in cells and zebrafish. It is an organic disulfide, a member of indoles and a secondary amino compound.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O
The molecule is a glycosylglucose disaccharide, found most notably in milk, that consists of D-galactose and D-glucose fragments bonded through a beta-1->4 glycosidic linkage. The glucose fragment can be in either the alpha- or beta-pyranose form, whereas the galactose fragment can only have the beta-pyranose form. It has a role as a human metabolite.
SMILES: CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl
The molecule is an aromatic amide that is N-(2,6-diethylphenyl)acetamide substituted by a methoxymethyl group at at the nitrogen atom while one of the hydrogens of the methyl group has been replaced by a chlorine atom. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is an organochlorine compound, a monocarboxylic acid amide and an aromatic amide. It derives from a N-phenylacetamide.
SMILES: C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)O)(C)CC(=O)O)C)CC(=O)O)(C)CCC(=O)O)/C)CCC(=O)O)(C)C)CCC(=O)O)(C)CC(=O)O.[Co+2]
The molecule is a cobalt-corrinoid heptacarboxylic acid with 8 methyl groups at positions 1, 2, 5, 7, 12, 15, 17; -CH2COOH groups at positions 2, 7, 18; -CH2CH2COOH groups at positions 3, 8, 13, 17; and divalent cobalt centred among the four nitrogens. It is a part of the vitamin B12 structure. It is a cobalt-corrinoid heptacarboxylic acid and a cobyrinic acid. It derives from a hydrogenobyrinic acid. It is a conjugate acid of a cob(II)yrinate(6-).
SMILES: C1=CC(=C(C=C1[C@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)[O-])O)O)O
The molecule is the conjugate base of (+)-epitaxifolin arising from selective deprotonation of the 7-OH group; major species at pH 7.3. It is a conjugate base of a (+)-epitaxifolin.
SMILES: C1=CC(=C2C(=C1O)OC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
The molecule is a beta-D-glucoside that is bellidin in which a beta-D-glucopyranosyl residue is attached at position O-8. A natural product found particularly in Gentiana campestris and Gentiana germanica. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a metabolite. It is a member of xanthones and a beta-D-glucoside. It derives from a bellidin.
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)CC(=O)N)O
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of malonamic acid. It derives from a malonamic acid.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCC(=O)O)O)O
The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (14R)-14-hydroxypentadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (14R)-14-hydroxypentadecanoic acid. It is a conjugate acid of an ascr#26(1-).
SMILES: CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](C1=O)O)C(=O)O)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O
The molecule is a UDP-amino sugar having 2-acetamido-3-amino-2,3-dideoxy-alpha-D-ribo-hex-3-uloseuronic acid as the amino sugar component. It is an UDP-amino sugar and a secondary alpha-hydroxy ketone. It derives from a D-glucuronic acid. It is a conjugate acid of an UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uluronate(3-).
SMILES: C1=CC=C(C(=C1)C(=O)C[C@H](C(=O)O)N)N
The molecule is a kynurenine that has D configuration. It has a role as a human metabolite. It is a kynurenine and a D-alpha-amino acid. It is an enantiomer of a L-kynurenine.
SMILES: CC1C2=C(CC(O1)CC(=O)O)C3=C4C(=C5N3C(CC5)C(C)O)C=CC(=O)C4=C2O
The molecule is an organic heteropentacyclic compound that is isolated from Streptomyces sp. A54238. It exhibits inhibitory efficacy against the growth of human tumour cells. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an organic heteropentacyclic compound, a member of phenols, a secondary alcohol, a cyclic ether, an organonitrogen heterocyclic compound, an enone, an oxo monocarboxylic acid and an aromatic ketone.
SMILES: CCCCCCCCCCCCCCCCCC[C@@H](C[C@@H](CCCC[C@@H](C)[C@H](CC)OC)O)O
The molecule is a lipid-based glycol consisting of (3S,4R)-3-methoxy-4-methylnonacosane having (9R)- and (11S)-hydroxy substituents; a characteristic constituent of the waxes of tubercule bacilli. It has a role as an epitope. It is a glycol and a lipid.
SMILES: CC(=O)NC1=CC=C(C=C1)OC
The molecule is a member of the class of acetamides that is paracetamol in which the hydrogen of phenolic hydroxy group has been replaced by a methyl group. It is a member of acetamides and an aromatic ether. It derives from a p-anisidine and a paracetamol.
SMILES: C[C@@H]1CC[C@@]2([C@]13CCC[C@]3(C=C2C)C)C
The molecule is a tricyclic sesquiterpene that is 1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene bearing four methyl substituents at positions 1, 3a, 4 and 5a. It has a role as a volatile oil component and a plant metabolite. It is a sesquiterpene and a carbotricyclic compound.
SMILES: [H+].[H+].[H+].CC/C(=C(\\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O
The molecule is a citrate salt. It has a role as an angiogenesis inhibitor and an anticoronaviral agent. It contains a tamoxifen.
SMILES: COC1=C(C2=C3[C@@H](CC24C=CC(=O)C=C4)NCCC3=C1)OC
The molecule is an isoquinoline alkaloid with formula C18H19NO3 that is isolated from several species of Stephania. It has a role as a plant metabolite. It is an aromatic ether, a secondary amino compound, an azaspiro compound, an enone, an isoquinoline alkaloid and an organic heterotetracyclic compound.
SMILES: C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)N)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)[C@@H](CO)O)(C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)O
The molecule is a branched twelve-membered oligosaccharide phosphate consisting of one galactose residue, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and three glucosamine residues, one of which is at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F653.
SMILES: CC(=CC[C@H](CC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)OC)C(=C)C)C
The molecule is a dimethoxyflavanone that is (2S)-(-)-kurarinone in which the hydroxy group at position 2' is replaced by a methoxy group. Isolated from the roots of Sophora flavescens, it exhibits cytotoxicity against human myeloid leukemia HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a dimethoxyflavanone, a dihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-(-)-kurarinone.
SMILES: C1CNC(=O)/C(=N/O)/CC2=CC(=C(C(=C2)Br)OC3=C(C(=CC(=C3)C/C(=N\\O)/C(=O)N/C=C/C4=CC(=C(C=C4)Br)OC5=C(C(=C1C=C5)Br)O)Br)O)Br
The molecule is a macrocyclic lactam isolated from the marine sponge Ianthella and has been shown to exhibit calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is a cyclic ether, a ketoxime, a lactam, a macrocycle, an organobromine compound and a polyphenol.
SMILES: CC(=O)NCP(=O)(O)O
The molecule is a member of the class of acetamides obtained by formal condensation of acetic acid with the amino group of (aminomethyl)phosphonic acid. It is a member of acetamides and a member of phosphonic acids. It derives from an (aminomethyl)phosphonic acid. It is a conjugate acid of an (acetamidomethyl)phosphonate(1-).
SMILES: CCCCCCC(=O)OCC
The molecule is the fatty acid ethyl ester of heptanoic acid. It has a role as a metabolite. It derives from a heptanoic acid.
SMILES: C(C=O)[C@@H]([C@@H](COP(=O)([O-])[O-])O)O
The molecule is dianion of 2-deoxy-D-ribose 5-phosphate arising from deprotonation of the phosphate OH groups; major product at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-deoxy-D-ribose 5-phosphate.
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O
The molecule is a quercetin O-glucoside in which a glucosyl residue is attached at position 7 of quercetin via a beta-glycosidic linkage. It has a role as an antioxidant and a metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a member of flavonols, a tetrahydroxyflavone and a quercetin O-glucoside.
SMILES: CCCCCCCCCCCCCCCC(=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
The molecule is a long-chain fatty acyl-CoA resulting from the formal condensation of the carboxy group of hexadecanoic acid with the thiol group of coenzyme A. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a long-chain fatty acyl-CoA, a palmitoyl bioconjugate, an 11,12-saturated fatty acyl-CoA and a 3-substituted propionyl-CoA. It derives from a coenzyme A, a hexadecanoic acid and a hexadecanoate. It is a conjugate acid of a palmitoyl-CoA(4-).
SMILES: CC(C)C[C@@H](C(=O)NO)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)OCC2=CC=CC=C2
The molecule is the dipeptide obtained by coupling N-benzyloxycarbonyl-L-tyrosine with the hydroxamic acid derivative of L-leucine. It is an inhibitor of the metallo-protease enzyme, pseudolysin (EC 3.4.24.36). It has a role as an EC 3.4.24.* (metalloendopeptidase) inhibitor.
SMILES: CNC(=O)[C@@]1(C2=C(C3=C(C4=C(N3C1=O)C=CC(=C4)Cl)OC)NC5=C2C=C(C=C5)Cl)O
The molecule is an organic heteropentacyclic compound that is 7,12-dihydro-6H-pyrido[1,2-a:3,4-b']diindole substituted by chloro groups at positions 2 and 9, a hydroxy group at position 7, a methoxy group at position 13, a N-methyl carbamyl group at position 7 and an oxo group at position 6 (the 7R stereoisomer). It is isolated from the culture broth of Streptomyces uncialis and exhibits cytotoxicity against human breast cancer MCF- cells. It has a role as an antineoplastic agent. It is an organic heteropentacyclic compound, a lactam, an organochlorine compound, a tertiary alcohol, a cladoniamide and a secondary carboxamide.
SMILES: [C@H]1([C@H](C([C@@H]([C@@H](C1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-]
The molecule is decaanion of 1D-myo-inositol 1,2,3,5,6-pentakisphosphate arising from global deprotonation of the phosphate functions. It is a conjugate base of a 1D-myo-inositol 1,2,3,5,6-pentakisphosphate.
SMILES: CC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C=C\\[C@H](C/C=C\\CCC(=O)O)OO)OO
The molecule is a docosanoid that is (4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoic acid carrying two hydroperoxy substituents at the 7S- and 14S-positions. It has a role as a human xenobiotic metabolite. It is a docosanoid, a hydroperoxy fatty acid, a lipid hydroperoxide and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
SMILES: C[C@]12CCC(=O)[C@H]([C@@H]1CCC2=O)CCC(=O)[O-]
The molecule is a dioxo monocarboxylic acid anion that is the conjugate base of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid.
SMILES: CC(=C)CCOP(=O)(O)O
The molecule is a monoalkyl phosphate that is isopentenyl alcohol in which the hydroxyl hydrogen is substituted by a phosphate group. It derives from an isopentenyl alcohol. It is a conjugate acid of an isopentenyl phosphate(2-).
SMILES: CCCC(=O)OCCC
The molecule is a butyrate ester resulting from the formal condensation of the hydroxy group of propanol with the carboxy group of butyric acid. It has a role as a human metabolite, a plant metabolite and an insect attractant. It derives from a propan-1-ol.
SMILES: C1=CC2=C(C=C1O)C(=CN2)CC[NH3+]
The molecule is an ammonium ion that is the conjugate acid of serotonin; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a serotonin.
SMILES: CCCCC/C=C\\C/C=C\\CCCCCCC[C@H](CC(=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)O
The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,11Z,14Z)-3-hydroxyicosadienoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3R,11Z,14Z)-3-hydroxyicosadienoyl-CoA(4-).
SMILES: CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)C(=O)O)O)O
The molecule is a carbohydrate acid derivative that is D-mannopyranuronic acid in which the hydroxy group at position 2 is substituted by an acetamido group. It derives from a D-mannonic acid.
SMILES: C[C@H]1C[C@@]12C(=O)OC[C@H](C(=O)N[C@H](C(=O)N([C@H]3[C@@H](SC[C@@H](C(=O)N2C)N(C(=O)[C@@H](NC(=O)[C@@H](COC(=O)[C@@]4(C[C@@H]4C)N(C3=O)C)NC(=O)C5=NC6=CC=CC=C6C=C5O)C)C)SC)C)C)NC(=O)C7=NC8=CC=CC=C8C=C7O
The molecule is a cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity. It has a role as a bacterial metabolite. It is a heterodetic cyclic peptide, a hydroxyquinoline, a dithioacetal, a peptide antibiotic and a cyclodepsipeptide.
SMILES: C[C@H](CCCC(C)C(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C
The molecule is a steroid acid anion that is the conjugate base of 7alpha-hydroxy-3-oxo-4-cholestenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3 It is a conjugate base of a 7alpha-hydroxy-3-oxo-4-cholestenoic acid.
SMILES: CC(=O)CCC1=CC2=C(C=C1)C=C(C=C2)OC
The molecule is a methyl ketone that is 2-butanone in which one of the methyl hydrogens at position 4 is replaced by a 6-methoxy-2-naphthyl group. A prodrug that is converted to the active metabolite, 6-methoxy-2-naphthylacetic acid, following oral administration. It is shown to have a slightly lower risk of gastrointestinal side effects than most other non-steroidal anti-inflammatory drugs. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a cyclooxygenase 2 inhibitor and a prodrug. It is a methoxynaphthalene and a methyl ketone.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O)O)O)O
The molecule is a disaccharide consisting alpha-D-galactosyl and D-gluconic acid residues joined by a (1->6)-linkage. It is a carbohydrate acid and a disaccharide. It derives from a melibiose.
SMILES: C[C@H]1C[C@@]2([C@H]3CC[C@@H]4[C@]5(CCC(=C(C)C)[C@@H]5CC[C@]4([C@@]3(CC[C@H]2C(C1)(C)C)C)C)C)C
The molecule is a triterpenoid that consists of hop-21-ene carrying an additional methyl substituent at the 2beta-position. It derives from a hop-21(22)-ene.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O
The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 24 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
SMILES: C1=C[N+](=CC(=C1[C@H](C(=O)COP(=O)(O)O)O)C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
The molecule is a nicotinamide dinucleotide consisting of NADP zwitterion lacking the 2'-phsopho group and having a (1R)-1-hydroxy-2-oxo-3-phosphonooxypropyl group at position 4 of the nicotinamide fragment. It is a nicotinamide dinucleotide and a secondary alpha-hydroxy ketone. It derives from a NADP zwitterion.
SMILES: COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
The molecule is a dimethoxyflavone that is myricetin in which the hydroxy groups at positions 3' and 5' have been replaced by methoxy groups. It has a role as a platelet aggregation inhibitor and a metabolite. It is a tetrahydroxyflavone, a dimethoxyflavone, a 7-hydroxyflavonol, a member of 3'-methoxyflavones and a 3',5'-dimethoxyflavone. It derives from a myricetin. It is a conjugate acid of a syringetin(1-).
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O[C@@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O)O)O
The molecule is a glycosylrhamnose that is 4-deoxy-beta-L-threo-hex-4-enopyranuronose joined by a (1->2)-glycosidic link to alpha-L-rhamnopyranose. It is a hexuronic acid and a glycosylrhamnose. It is a conjugate acid of a 2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose(1-).
SMILES: CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
The molecule is the L-enantiomer of an O-octanoylcarnitine. It has a role as a human metabolite. It is an O-octanoylcarnitine and a saturated fatty acyl-L-carnitine. It is an enantiomer of an O-octanoyl-D-carnitine.
SMILES: C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F
The molecule is a compound composed of a central piperidine structure with hydroxy and p-chlorophenyl substituents at position 4 and an N-linked p-fluorobutyrophenone moiety. It has a role as a serotonergic antagonist, a first generation antipsychotic, a dopaminergic antagonist, an antidyskinesia agent and an antiemetic. It is a hydroxypiperidine, an organofluorine compound, an aromatic ketone, a tertiary alcohol and a member of monochlorobenzenes.
SMILES: C([C@@H](C(=O)O)N)SC(CC(=O)O)C(=O)O
The molecule is an L-cysteine thioether that is L-cysteine in which the hydrogen of the thiol group has been replaced by a 1,2-dicarboxyethyl group. It is a chemical modification which occurs in tissue proteins and formed by a Michael addition of cysteine to fumaric acid. It has a role as a Maillard reaction product and a human metabolite. It is a L-cysteine thioether and a tricarboxylic acid.
SMILES: CC(=CCC[C@@]1(CC[C@@]2([C@H]3CC[C@@H]4[C@@]5([C@@]3(CC[C@]2(C1)C)C)CC[C@@H](C4(C)C)O5)C)C)C
The molecule is a pentacyclic triterpenoid that is perhydrochrysene which is substituted by methyl groups at positions 1, 1, 4bbeta, 6aalpha, 8beta and 10abeta positions, by a 4-methylpent-3-enyl group at the 8alpha position, and with a beta-oxygen bridge between the 2 and the 4a positions.
SMILES: CC1=CC[C@@H]2[C@H](C1)C2(C)C
The molecule is a car-3-ene (3,7,7-trimethylbicyclo[4.1.0]hept-3-ene) that has S configuration at position 1 and R configuration at position 6. It is an enantiomer of a (-)-car-3-ene.
SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(/C)\\C=C\\C2=C(CCCC2(C)C)C)/C)/C
The molecule is a carotenoid having the structure of beta-carotene but with a cis double bond at the 9,10-position. It has a role as a biological pigment.
SMILES: C[C@]12C[C@H]([C@@H](C=C1CC[C@@H]3[C@@H]2CC(=O)[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O[C@H]6[C@H]([C@H](CCO6)OC)O)O
The molecule is a cardenolide glycoside that is carda-4,20(22)-dienolide substituted by hydroxy groups at positions 2 and 14, an oxo group at position 12 and a (4-deoxy-3-O-methyl-alpha-L-erythro-pentopyranosyl)oxy moiety at position 3 (the 2alpha,3beta stereoisomer). Isolated from from wood of Elaeodendron tangenala, it exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has a role as a metabolite and an antineoplastic agent. It is a cardenolide glycoside and a monosaccharide derivative.