jablonkagroup/chebi_20 huggingface dataset:
SMILES: C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O
The molecule is a member of the class of phosphocholines that is the choline ester of sn-glycero-3-phosphate. It is one of the major osmolyte in the renal medullary cells. It has a role as a parasympatholytic, a neuroprotective agent, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of sn-glycerol 3-phosphates and a member of phosphocholines.
SMILES: [AtH]
The molecule is an astatine molecular entity, a hydrogen halide and a mononuclear parent hydride. It is a conjugate acid of an astatide.
SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)[N+](C)(C)C.[Cl-].[Cl-]
The molecule is an iminium salt composed of (4-{[4-(dimethylamino)phenyl][4-(trimethylazaniumyl)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)(dimethyl)ammonium and chloride ions in a 1:2 ratio. A histological dye used to demonstrate nucleic acids by the Unna-Pappenheim stain, in conjunction with Pyronin Y. It has a role as a fluorochrome and a histological dye. It is an organic chloride salt, an iminium salt and a quaternary ammonium salt. It contains a methyl green(2+).
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\CC1C(O1)CCCC(=O)O
The molecule is an EET obtained by formal epoxidation of the 5,6-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a conjugate acid of a 5,6-EET(1-).
SMILES: C(CC(=O)O)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N
The molecule is a dipeptide composed of two L-glutamic acid units joined by a peptide linkage. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-glutamic acid.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC
The molecule is a 1,2-diacyl-sn-glycerol that has palmitoyl and tetradecanoyl as 1- and 2-acyl groups respectively. It is a diacylglycerol 30:0, a 1,2-diacyl-sn-glycerol, a tetradecanoate ester and a hexadecanoate ester.
SMILES: CC1=CC(=C(C=C1)[C@@]2(CC[C@H]3[C@@]2(C3)C)C)O
The molecule is a sesquiterpenoid that is laurinterol in which the bromo group has been replaced by a hydrogen. Isolated from Laurencia intermedia and Aplysia kurodai, it exhibits antimicrobial activity. It has a role as a metabolite, an antimicrobial agent and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a member of phenols and a sesquiterpenoid. It derives from a laurinterol.
SMILES: C(CC(=O)[O-])C(C(=O)[O-])O
The molecule is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 2-hydroxyglutaric acid. It is a dicarboxylic acid dianion and a 2-hydroxyglutarate. It derives from a glutarate(2-). It is a conjugate base of a 2-hydroxyglutarate(1-).
SMILES: CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a 1-alkyl-2-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl (hexadecyl) and oleoyl respectively. It contains a palmityl group. It derives from an oleic acid.
SMILES: COC1=C(C=CC(=C1)CC[C@H](CC(=O)CCC2=CC=CC=C2)O)O
The molecule is a beta-hydroxy ketone that is (5R)-5-hydroxyheptan-3-one substituted by a phenyl group at position 1 and a 4-hydroxy-3-methoxyphenyl moiety at position 7. Isolated from Alpinia officinarum, it exhibits antiviral activity against influenza virus. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a plant metabolite. It is a beta-hydroxy ketone and a member of guaiacols.
SMILES: CC(C)[C@@H]1[C@]23[C@H](O2)[C@@H]4[C@H]5[C@]([C@H]([C@@H]6[C@H]([C@@]5(C3=CC(=O)O1)C)O6)O)(C(=O)O4)C
The molecule is a diterpene lactone isolated from Podocarpus latifolius and has been shown to exhibit inhibitory activity against activator protein 1 (AP-1). It has a role as a metabolite and an AP-1 antagonist. It is a diterpene lactone, a gamma-lactone, an epoxide, a delta-lactone and an organic heterohexacyclic compound.
SMILES: C1=CC=C(C=C1)[C@H](C(=O)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3
The molecule is a dipeptide resulting from the formal coupling of the carboxy group of N(2)-(diphenylacetyl)-D-arginine with the alpha-amino group of D-2-phenylglycinamide. It has a role as a neuropeptide FF receptor antagonist.
SMILES: C1CC[C@]2(CCCNC2)[C@@H](C1)O
The molecule is a azaspiro compound that is 2-azaspiro[5.5]undecane carrying a hydroxy substituent at position 7 (the 6R,7R-diastereomer). A synthetic Nitraria alkaloid. It has a role as a hypoglycemic agent. It is an azaspiro compound and a secondary alcohol.
SMILES: CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC4=C(C3=O)C=CC=C4O)O)C
The molecule is a member of the class of pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by hydroxy groups at positions 5 and 10, geminal methyl groups at position 2 and a 2-methylbut-3-en-2-yl group at position 12. It is isolated from the roots of Calophyllum blancoi and exhibits antiviral activity against coronavirus. It has a role as a metabolite and an antiviral agent. It is a polyphenol and a member of pyranoxanthones.
SMILES: C1=CC(=C(C=C1O)C(=O)CC[NH3+])N
The molecule is an ammonium ion that is the conjugate base of 5-hydroxykynurenamine, arising from selective protonation of the primary alkylamino function; major species at pH 7.3. It is a conjugate acid of a 5-hydroxykynurenamine.
SMILES: CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCCCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C
The molecule is a 5alpha-androstane compound having 3alpha-acetoxy-, 17beta-acetoxy-, 2beta-piperidino- and 16beta-N-methylpiperidinium substituents. It has a role as a nicotinic antagonist, a neuromuscular agent, a muscle relaxant and a drug allergen. It is an androstane, a quaternary ammonium ion and an acetate ester. It derives from a hydride of a 5alpha-androstane.
SMILES: Cl[Mn]Cl
The molecule is an inorganic chloride in which manganese(II) is coordinated to two chloride ions. In its anhydrous state manganese(II) chloride is a polymeric solid, which adopts a layered cadmium chloride-like structure. It has a role as a nutraceutical. It is a manganese coordination entity and an inorganic chloride.
SMILES: CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)OC(=O)N)O
The molecule is a coumarin-derived antibiotic obtained from Streptomyces niveus. It has a role as an antibacterial agent, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antimicrobial agent, an Escherichia coli metabolite and a hepatoprotective agent. It is a hexoside, a monocarboxylic acid amide, a monosaccharide derivative, a hydroxycoumarin, an ether, a carbamate ester and a member of phenols. It is a conjugate acid of a novobiocin(1-).
SMILES: C([C@H](CS(=O)(=O)[O-])O)O
The molecule is an organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of (2R)-3-sulfopropanediol. It is a conjugate base of a (2R)-3-sulfopropanediol.
SMILES: [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)[O-])O)O
The molecule is a D-glucopyranuronate that has beta configuration at the anomeric centre. It is a conjugate base of a beta-D-glucuronic acid.
SMILES: C1=CC=C(C(=C1)C(=O)O)NCC(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O
The molecule is a deoxyribulose phosphate that is D-ribulose 5-phosphate in which the hydroxy group at position 1 is replaced by a 2-carboxyphenylamino group. It has a role as an Escherichia coli metabolite. It derives from a D-ribulose and an anthranilic acid. It is a conjugate acid of a 1-(2-carboxylatophenylamino)-1-deoxy-D-ribulose 5-phosphate(3-).
SMILES: C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
The molecule is a disaccharide that is alpha-D-arabinopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-glucoside. It is a beta-D-glucoside and a glycosylarabinose. It derives from an alpha-L-arabinopyranose.
SMILES: C1=CC(=CC=C1N=NC2=C(C=CC(=C2)C[C@@H](C(=O)O)N)O)[As](=O)(O)O
The molecule is an L-tyrosine derivative having a 4-arsonophenyldiazenyl group at the 3-position of the benzene ring. It is a L-tyrosine derivative, a monoazo compound and a non-proteinogenic L-alpha-amino acid. It derives from an arsanilic acid.
SMILES: C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C(C(=CC(=C34)O)O)[C@@H]5[C@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O
The molecule is a proanthocyanidin consisting of three (-)-epicatechin units joined by two successive (4beta->8)-linkages. It has a role as a metabolite, an anti-inflammatory agent, an antioxidant, a lipoxygenase inhibitor, an EC 1.17.3.2 (xanthine oxidase) inhibitor and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a hydroxyflavan, a proanthocyanidin and a polyphenol. It derives from a (-)-epicatechin.
SMILES: CC#N
The molecule is a nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a methyl group. It has a role as a polar aprotic solvent and an EC 3.5.1.4 (amidase) inhibitor. It is an aliphatic nitrile and a volatile organic compound.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)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
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 (11Z,14Z,17Z,20Z,23Z)-3-oxohexacosapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of an (11Z,14Z,17Z,20Z,23Z)-3-oxohexacosapentaenoyl-CoA(4-).
SMILES: CCOP(=O)(O)O
The molecule is a monoalkyl phosphate epitope having ethyl as the alkyl group. It has a role as an epitope and a phosphoantigen. It is a conjugate acid of an ethyl hydrogen phosphate(1-).
SMILES: CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
The molecule is a 1-acyl-2-linoleoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-dilinoleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1,2-dilinoleoyl-sn-glycero-3-phosphate.
SMILES: C([C@@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O
The molecule is the L-enantiomer of idonic acid. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a L-idonate.
SMILES: C([C@@H](C(=O)N[C@@H](CO)C(=O)O)N)O
The molecule is a dipeptide formed from two L-serine residues. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-serine.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)O
The molecule is an amino pentasaccharide consisting of three 2-acetamido-beta-D-glucopyranose residues, a 2-acetamido-alpha-D-glucopyranose residue and a further 2-acetamido-beta-D-glucopyranose residue joined in sequence by (1->4) glycosidic linkages. It is an amino pentasaccharide and a member of acetamides.
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)SC(=O)CCCCCC
The molecule is an sn-monothiophosphatidylcholine in which the acyl substituents at O-1 and S-2 are hexadecyl and hetanoyl respectively; an analogue of diheptanoyl thio-PC that contains an ether-linked saturated C16 moiety at the sn-1 position rather than a heptanoyl thiol ester.
SMILES: CC(C(=O)N)O
The molecule is a monocarboxylic acid amide that is lactic acid in which the carboxylic acid group has been converted to the corresponding carboxamide. It is a monocarboxylic acid amide and a secondary alcohol. It derives from a rac-lactic acid.
SMILES: CC[C@@H](C)C(=O)C(=O)N[C@H]1CC2=CC(=C(C=C2)O)C3=C4C(=CC=C3)[C@]([C@H]([C@H](NC(=O)[C@@H](NC1=O)CC(=O)N)C(=O)N/C=C\\C)O)(C(=O)N4)O
The molecule is a 17-membered macrocyclic lactam that incorporates a phenol and a substituted indole moiety. It includes a R-hydroxy group at position 11 and a (3-methyl-2-oxopentanoyl)amino group at position at position 18 with a S-methyl group. It acts as a proteasome inhibitor and is obtained from Apiospora montagnei Sacc. TC 1093, isolated from a soil sample. It has a role as an antimicrobial agent, an antineoplastic agent, a proteasome inhibitor and a fungal metabolite. It is a member of indoles, a lactam, a macrocycle, a member of phenols, a secondary alcohol and a tertiary alcohol.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)CO)C)OC(=O)/C=C\\C9=CC=C(C=C9)OC)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O
The molecule is a triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. It has a role as a hypoglycemic agent and a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a cinnamate ester and a hydroxy monocarboxylic acid. It derives from a 4-methoxycinnamic acid. It derives from a hydride of an oleanane.
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C
The molecule is a steroid glucuronide anion that is the conjugate base of hyodeoxycholic acid 6-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a dicarboxylic acid dianion. It is a conjugate base of a hyodeoxycholic acid 6-O-(beta-D-glucuronide).
SMILES: CCCCCC/C=C\\CCCCCCCC(=O)OC
The molecule is a fatty acid methyl ester obtained from the formal condensation of methanol and palmitoleic acid. It derives from a palmitoleic acid.
SMILES: C[C@H]1CCC2=C(C=CC=N2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=CC=CC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
The molecule is an organic heteropentacyclic compound and pyridine alkaloid with formula C43H49NO18 originally isolated from the roots of Tripterygium wilfordii. It has a role as a plant metabolite and a phytogenic insecticide. It is an organic heteropentacyclic compound, an acetate ester, a benzoate ester, a macrocyclic lactone, a dihydroagarofuran sesquiterpenoid and a pyridine alkaloid.
SMILES: CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C)SC(=N2)NC)CC4=CN=CC=C4
The molecule is a member of the class of benzothiazoles that is E3040 in which the hydroxy hydrogen at position 6 has been replaced by a beta-D-glucosiduronic acid group. It is a metabolite of the anti-inflammatory drug, E3040. It has a role as a xenobiotic metabolite. It is a beta-D-glucosiduronic acid, a member of pyridines, a member of benzothiazoles and a secondary amino compound. It derives from an E3040. It is a conjugate acid of a 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl beta-D-glucuronide(1-).
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COS(=O)(=O)O)O)O)O)N)O
The molecule is a sulfoglycosphingolipid. It has a role as a human metabolite. It derives from a psychosine. It is a tautomer of a psychosine sulfate zwitterion.
SMILES: C1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O
The molecule is a uridine 5'-phosphate that is the 5,6-dihydro derivative of uridine 5'-monophosphate; major microspecies at pH 7.3 It derives from a uridine 5'-monophosphate(2-).
SMILES: CC(C)CCCCCCCCCC(=O)O
The molecule is a branched-chain saturated fatty acid comprising dodecanoic (lauric) acid substituted at position 11 by a methyl group. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of an isotridecanoate.
SMILES: COC1=CC2=C(C=C1)N=CC=C2
The molecule is an aromatic ether that is quinoline substituted at position 6 by a methoxy group. It is a member of quinolines and an aromatic ether.
SMILES: CO[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1C(=O)O)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3CO[C@H]([C@@H]([C@H]3O)O)O[C@@H]4CO[C@H]([C@@H]([C@H]4O)O)O)O)O)O)O
The molecule is a tetrasaccharide derivative that consists of an 4-O-methyl-alpha-D-glucuronosyl residue attached at the 2-position of the non-reducing end of xylotriose. It is a tetrasaccharide derivative and a carbohydrate acid derivative.
SMILES: C/C=C/1\\[C@@H]2CC3=C([C@]1(CC(=C2)C)N)C=CC(=O)N3
The molecule is a sesquiterpene alkaloid isolated from a club moss Huperzia serrata that has been shown to exhibit neuroprotective activity. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a neuroprotective agent and a plant metabolite. It is a sesquiterpene alkaloid, a pyridone, a primary amino compound and an organic heterotricyclic compound.
SMILES: CCOC(=O)C1=CC=C(C=C1)C(C)(C)C
The molecule is a benzoate ester obtained by the formal condensation of 4-tert-butylbenzoic acid with ethanol. It has a role as a metabolite.
SMILES: CCC/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
The molecule is an alkylglucosinolate that is the conjugate base of propylglucosinolic acid. It is a conjugate base of a propylglucosinolic acid.
SMILES: CCC[N+](CC)(CC)CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2.[Br-]
The molecule is a carboxylic ester having diphenylacetic acid as the carboxylic acid component and a 2-(trialkylammonium)ethanol as the alcohol component. It is a quaternary ammonium salt and a carboxylic ester. It contains a penotonium cation.
SMILES: C/C(=C\\CC/C(=C/C(=O)O)/C)/CC/C=C(\\C)/CC/C=C(\\C)/CO
The molecule is a diterpenoid obtained by hydroxylation of one of the terminal methyl groups of (2E,6E,10E)-geranylgeranic acid. It is a diterpenoid, an alpha,beta-unsaturated monocarboxylic acid, a methyl-branched fatty acid, a trienoic fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a (2E,6E,10E)-geranylgeranic acid. It is a conjugate acid of a (2E,6E,10E,14E)-omega-hydroxygeranylgeranate.
SMILES: CCCCCCCCCCCCCC(=O)OCC(COC1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)OC(=O)CCCCCCCCCCCCC
The molecule is a glycosylglycerol derivative that is 1,2-ditetradecanoylglycerol in which the hydroxy hydrogen at position 3 has been replaced by a 6-sulfoquinovopyranosyl residue. It has a role as a mouse metabolite and a rat metabolite. It derives from a tetradecanoic acid and a 6-sulfo-D-quinovose.
SMILES: COC1=CC=C(C=C1)CC(C(=O)C2=C(C=C(C=C2)OC)OC)O
The molecule is a member of the class of dihydrochalcones that is the 2'-O-methyl derivative of odoratol. It has a role as a plant metabolite. It is a member of dihydrochalcones, a dimethoxybenzene, a secondary alcohol and a secondary alpha-hydroxy ketone. It derives from an odoratol.
SMILES: CCCC1=C(C=CC(=C1O)C(=O)C)OCCCCC2=NNN=N2
The molecule is a member of the class of acetophenones that is 1-phenylethanone substituted at position 2 by a hydroxy group, a propyl group at position 3 and a 4-(1H-tetrazol-5-yl)butoxy group at position 4. A leukotriene antagonist, it exhibits anti-asthmatic activity. It has a role as a leukotriene antagonist and an anti-asthmatic drug. It is a member of tetrazoles, a member of acetophenones, a member of phenols and an aromatic ether.
SMILES: CC(=CCC/C(=C/CC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)O)/C)C
The molecule is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 4', a geranyl group at position 3' and a prenyl group at position 6. Isolated from Schizolaena hystrix, it exhibits cytotoxicity against ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.
SMILES: CC(CC(=O)[O-])O
The molecule is a hydroxy fatty acid anion that is the conjugate base of 3-hydroxybutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It derives from a butyrate. It is a conjugate base of a 3-hydroxybutyric acid.
SMILES: CCCCC/C=C/C=C/C(C/C=C/C=C/C(=O)O)O
The molecule is a polyunsaturated fatty acid that is hexadeca-2,4,8,10-tetraenoic acid substituted by a hydroxy group at position 7. All 4 double bonds have E- (trans-) geometry. It is a long-chain fatty acid, a straight-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy polyunsaturated fatty acid.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C
The molecule is a mineralocorticoid that is progesterone substituted at position 21 by a hydroxy group. It has a role as a human metabolite and a mouse metabolite. It is a mineralocorticoid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a 21-hydroxy steroid and a primary alpha-hydroxy ketone. It derives from a progesterone.
SMILES: CN1CCCC1C2=C3C(=C(C(=C2O)OC)O)C(=O)C=C(O3)C4=CC=C(C=C4)O
The molecule is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 4', a methoxy group at position 6 and a 1-methylpyrrolidin-2-yl group at position 8. It has a role as a plant metabolite. It is a trihydroxyflavone, a monomethoxyflavone, a member of pyrrolidines and an alkaloid.
SMILES: COC1=CC(=CC(=C1OC)O)[C@@H]2CCC3=C(O2)C(=C(C=C3C4=CC(=C(C5=C4CC[C@H](O5)C6=CC(=C(C(=C6)OC)OC)OC)O)OC)OC)O
The molecule is a biflavonoid obtained by coupling of 8,3'-dihydroxy-7,4',5'-trimethoxyflavan and 8-hydroxy-7,3',4',5'-tetramethoxyflavan resulting in a bond between C-5 positions of the two chromene rings. Isolated from Muntingia calabura, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a biflavonoid, a hydroxyflavan, a polyphenol, a methoxyflavan and a ring assembly.
SMILES: C1=CC=C(C=C1)C(=O)C/C=C/C(=O)C(=O)[O-]
The molecule is a dioxo monocarboxylic acid anion that is the conjugate base of 2,6-dioxo-6-phenylhexa-3-enoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate acid of a 2,6-dioxo-6-phenylhexa-3-enoic acid. It is a tautomer of a 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate.
SMILES: C(CCN)CCO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
The molecule is a mannooligosaccharide derivative consisting of four D-mannose residues linked sequentially alpha(1->2), alpha(1->2) and alpha(1->3), the reducing-end residue of which is beta-linked to a 5-aminopentyl group
SMILES: CC(=O)N
The molecule is a member of the class of acetamides that results from the formal condensation of acetic acid with ammonia. It is a monocarboxylic acid amide, a N-acylammonia and a member of acetamides. It is a tautomer of an acetimidic acid.
SMILES: [H+].C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(CP(=O)([O-])[O-])[O-])O)O)N=C(NC2=O)N.[Na+].[Na+].[Na+]
The molecule is an organic sodium salt that is the trisodium salt of guanosine 5'-(beta,gamma-methylene)triphosphate. It contains a guanosine 5'-[beta,gamma-methylene]triphosphate(4-).
SMILES: CC[C@H](C)C(=O)C(=O)[O-]
The molecule is the conjugate base of (S)-3-methyl-2-oxopentanoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a valerate. It is a conjugate base of a (S)-3-methyl-2-oxovaleric acid.
SMILES: CC(=CCC/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)OC)O)/C)/C)/C)/C)/C)/C)/C)C
The molecule is a 2-methoxy-6-(all-trans-polyprenyl)phenol in which the substituent at position 6 is an all-trans-octaprenyl moiety. It has a role as an Escherichia coli metabolite.
SMILES: C1[C@H]2[C@@H]([C@@H](S1(=O)=O)CCCCC(=O)O)NC(=O)N2
The molecule is a member of the class of biotins that is biotin sulfoxide with a sulfone group replacing the sulfoxide. It has a role as a metabolite. It is a member of biotins and a sulfone. It derives from a biotin sulfoxide.