jablonkagroup/chebi_20 huggingface dataset:
SMILES: C[C@@](COC1=C(C=CC(=C1)C#N)C(F)(F)F)(C#N)NC(=O)C2=CC=C(C=C2)SC(F)(F)F
The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of p-[(trifluoromethyl)sulfanyl]benzoic acid with the amino group of (2S)-2-amino-3-hydroxy-2-methylpropanenitrile in which the hydroxy group has been converted to the corresponding 5-cyano-2-(trifluoromethyl)phenyl ether. A broad-spectrum nematicide, it is used to control gastrointestinal roundworms in sheep and goats. It has a role as an anthelminthic drug and a nematicide. It is a nitrile, an aryl sulfide, an aromatic ether, a member of (trifluoromethyl)benzenes and a secondary carboxamide.
SMILES: C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
The molecule is a disaccharide that is L-fucopyranose in which the hydroxy group at position 4 has been converted into the corresponding alpha-D-galactopyranoside. It is a glycoside and an alpha-D-galactoside. It derives from a hydride of a L-fucopyranose.
SMILES: CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@@H](O7)C)O)O)O)N(C)C)O
The molecule is an anthracycline that is aklavinone having a 2-deoxy-L-fucosyl-(1->4)-2-deoxy-L-fucosyl-(1->4)-L-rhodosaminyl moiety attached at position 4. It has a role as a metabolite. It is an aminoglycoside, an anthracycline, a trisaccharide derivative, a member of phenols, a polyketide, a methyl ester and a member of p-quinones. It derives from an aklavinone. It is a tautomer of a 2-deoxy-alpha-L-fucosylaclacinomycin S zwitterion.
SMILES: CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCN4CCN(CC4)CCO
The molecule is a member of phenothiazines, a N-alkylpiperazine and an aromatic ketone. It has a role as a dopaminergic antagonist, an antiemetic and a phenothiazine antipsychotic drug.
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4O)CO)O)O)CO)CO)O)O
The molecule is a linear amino tetrasaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and beta-D-mannose residues linked sequentially (2->3), (1->4) and (1->2). It is an amino tetrasaccharide and a glucosamine oligosaccharide.
SMILES: C/C(=C\\CO)/CC[C@@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C
The molecule is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 13 (the latter with E-stereochemistry) and carries a hydroxy group at the terminal C-15 position. It has a role as a metabolite. It is a labdane diterpenoid and a primary alcohol.
SMILES: CCOC(=O)[C@@H](C)O
The molecule is the (2R)-enantiomer of ethyl lactate. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a (R)-lactic acid. It is an enantiomer of an ethyl (2S)-lactate.
SMILES: C([C@H]1C(=O)NC(=O)N1)C(=O)O
The molecule is an imidazolidine-2,4-dione having a carboxymethyl group at the 5-position. It derives from a hydantoin. It is a conjugate acid of a L-5-carboxylatomethylhydantoin(1-).
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)NC(=O)C)O)N
The molecule is a trideoxyhexose comprising D-galactopyranose having the hydroxy groups at positions 2- and 4- replaced by acetamido and amino groups respectively and also deoxygenated at the 6-position. It is an amino sugar and a trideoxyhexose derivative.
SMILES: C1=CC(=CC=C1N=NC2=CC=C(C=C2)[As](=O)(O)O)[As](=O)(O)O
The molecule is the monoazo compound formed from arsanilic acid. It is used as an immunologic research tool. It has a role as a hapten and an allergen. It is a monoazo compound and an organoarsonic acid. It derives from an arsanilic acid.
SMILES: CC(C)C(=O)O[C@H]1[C@@]2([C@@H]3C[C@H]([C@@]4([C@@H]([C@@]3(CO1)[C@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)O)C(=O)[C@@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)O)C)O)C
The molecule is a limonoid isolated from the ripe fruits of Melia azedarach. It has a role as a plant metabolite. It is a limonoid, an acetate ester, an epoxide, a member of furans, an organic heterohexacyclic compound, a triol and a secondary alpha-hydroxy ketone.
SMILES: C[C@H](C(=O)[O-])[NH2+][C@@H](CCC[NH+]=C(N)N)C(=O)[O-]
The molecule is a D-alpha-amino acid zwitterion that is D-octopine in which both carboxy groups are anionic and the secondary amino and guanidine imino functions are protonated. It is a conjugate acid of a D-octopine(1-). It is a tautomer of a D-octopine.
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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)NC(=O)C)O)CO)O)NC(=O)C)O)O)O
The molecule is a branched amino pentasaccharide comprising a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine, linked (1->3), (1->3) and (1->4) respectively, with an alpha-L-fucose residue linked to the reducing-end N-acetyl-beta-D-glucosamine residue.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
The molecule is a lysophosphatidylcholine 20:4 in which the acyl group at position 1 is (5Z,8Z,11Z,14Z)-icosatetraenoyl (arachidonoyl) and the hydroxy group at position 2 is unsubstituted. It has a role as a mouse metabolite. It derives from an arachidonic acid.
SMILES: C1=C(C(=O)NC(=S)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CNCC(=O)O
The molecule is a pyrimidine ribonucleoside 5'-monophosphate having 5-carboxymethylamino-2-thiouracil as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It is a glycine derivative and a pyrimidine ribonucleoside 5'-monophosphate.
SMILES: CC1=CC=C(C=C1)S(=O)(=O)O
The molecule is an arenesulfonic acid that is benzenesulfonic acid in which the hydrogen at position 4 is replaced by a methyl group. It is a member of toluenes and an arenesulfonic acid. It is a conjugate acid of a toluene-4-sulfonate.
SMILES: CC(=O)N(CCCC[C@@H](C(=O)[O-])NC(=O)CC(CC(=O)N[C@@H](CCCCN(C(=O)C)O)C(=O)[O-])(C(=O)[O-])O)O
The molecule is a tricarboxylate arising from deprotonation of the three carboxylic acid groups of aerobactin; major species at pH 7.3. It is a conjugate base of an aerobactin.
SMILES: C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)[O-])O)O)C(=O)N
The molecule is a nicotinamide mononucleotide. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a NMN(+). It is a conjugate acid of a NMN(-).
SMILES: CC(C)CCCC(C)CCCC(C)CC/C=C(\\C)/C(=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 that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-2,3-didehydropristanic acid. It is a multi-methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of an (E)-2,3-didehydropristanoyl-CoA(4-).
SMILES: CC1=C(C=CC(=C1O)O)Cl
The molecule is a chlorocatechol that is catechol which is substituted by a methyl group at position 3 and a chlorine at position 4. It is a methylcatechol, a chlorocatechol and a member of monochlorobenzenes. It derives from a 3-methylcatechol.
SMILES: C[C@H](CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)[O-])O
The molecule is a hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid. A tetramer of (3R)-hydroxybutanoate; the major microspecies at pH 7.3. It derives from a (R)-3-hydroxybutyrate. It is a conjugate base of a (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid.
SMILES: CCCCCCC(C)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 a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylnonanoic acid. It is a medium-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It is a conjugate acid of a 3-methylnonanoyl-CoA(4-).
SMILES: C[C@]12CC[C@H]\\3[C@H]([C@@H]1CCC2=O)CCC(=O)/C3=C\\C=C(\\C(=O)O)/[O-]
The molecule is a steroid acid anion that is the conjugate base of (2Z,10Z)-3-hydroxy-5,17-dioxo-4,5-secoestra-2,10-diene-3-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. A meta-cleavage metabolite in the estrogen degradation pathway. It has a role as a bacterial metabolite. It is a conjugate base of a (2Z,10Z)-3-hydroxy-5,17-dioxo-4,5-secoestra-2,10-diene-3-oic acid.
SMILES: COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O
The molecule is a glycosyloxyflavone that is chrysoeriol in which the hydroxyl hydrogen at position 7 is replaced by a 6-p-coumaroylglucosyl residue. It has a role as a metabolite. It is a cinnamate ester, a dihydroxyflavone, a monomethoxyflavone, a monosaccharide derivative and a glycosyloxyflavone. It derives from a 4',5,7-trihydroxy-3'-methoxyflavone and a 4-coumaric acid.
SMILES: CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O)OC(=O)C
The molecule is the organosulfate oxoanion formed by deprotonation of the sulfo group in beta-D-GlcpNAc-(1->4)-alpha-D-Glcp2Ac6SOPr. It is a conjugate base of a beta-D-GlcpNAc-(1->4)-alpha-D-Glcp2Ac6SOPr.
SMILES: C([C@H]([C@@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O
The molecule is a galactonate compound having D-configuration. It has a role as a human metabolite. It is a conjugate base of a D-galactonic acid. It is an enantiomer of a L-galactonate.
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)CN
The molecule is a fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It has a role as an epitope.
SMILES: CCCC(=O)C(=O)[O-]
The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxopentanoic acid, obtained by deprotonation of the carboxy group. It is a 2-oxo monocarboxylic acid anion and a member of oxopentanoates. It derives from a valerate. It is a conjugate base of a 2-oxopentanoic acid.
SMILES: CCCCCCCC/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)N
The molecule is a leukotriene that is (5S,7E,9E,11Z)-5-hydroxyicosa-7,9,11-trienoic acid in which an L-cysteinylglycinyl group is attached at position 6R via a sulfide linkage. It has a role as a mouse metabolite, a rat metabolite and a xenobiotic metabolite. It is a leukotriene, an organic sulfide and a dipeptide.
SMILES: [NH4+].[NH4+].OP(=O)(O)[O-].OS(=O)(=O)[O-]
The molecule is an inorganic sulfate salt obtained by reaction of sulfuric acid with one equivalent of ammonium phosphate. It has a role as a fertilizer. It is an inorganic phosphate, an ammonium salt and an inorganic sulfate salt.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO)O)O)O)O
The molecule is a branched trisaccharide in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding alpha-D-glucopyranosyl and beta-D-glucopyranosyl derivatives, respectively. It derives from a beta-D-Glcp-(1->4)-alpha-D-Galp and an alpha-D-Glcp-(1->3)-alpha-D-Galp.
SMILES: CCCCCCOC1=NSN=C1C2=CCCN(C2)C
The molecule is a member of thiadiazoles and a tetrahydropyridine. It has a role as a muscarinic agonist and a serotonergic agonist.
SMILES: [C@H]1([C@H](C([C@H]([C@H](C1OP(=O)([O-])[O-])O)O)OP(=O)([O-])[O-])O)O
The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1D-myo-inositol 1,4-bisphosphate; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 1D-myo-inositol 1,4-bisphosphate.
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O
The molecule is a mannosylinositol phosphorylceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-2 of the very-long-chain fatty acid. It is a conjugate base of a Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0).
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(=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 (14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoyl-CoA(4-).
SMILES: COC(=O)N(C1=CC=CC=C1COC2=NC(=C(C=C2Cl)Cl)Cl)OC
The molecule is a carbamate ester that is the methyl ester of methoxy(2-{[(3,5,6-trichloropyridin-2-yl)oxy]methyl}phenyl)carbamic acid. A methoxycarbanilate fungicide used on rice and other crops. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a carbamate ester, an aromatic ether, a chloropyridine, a methoxycarbanilate strobilurin antifungal agent and a carbanilate fungicide.
SMILES: CC(CC(=O)C(=O)O)O
The molecule is a 2-oxo monocarboxylic acid and a 4-hydroxy monocarboxylic acid. It has a role as an Escherichia coli metabolite. It derives from a valeric acid. It is a conjugate acid of a 4-hydroxy-2-oxopentanoate.
SMILES: C1C[C@H](C=C[C@H]1CC(=O)C(=O)[O-])O
The molecule is a tetrahydro-4-hydroxyphenylpyruvate obtained by deprotonation of the carboxy group of 3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvic acid; major species at pH 7.3. It is a conjugate base of a 3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvic acid.
SMILES: COC(=O)NC1=C(N=C(N=C1N)C2=NN(C3=C2C=C(C=N3)F)CC4=CC=CC=C4F)N
The molecule is a pyrazolopyridine that is 5-fluoro-1H-pyrazolo[3,4-b]pyridine in which the amino hydrogen at position 1 has been substituted by a 2-fluorobenzyl group and the hydrogen at position 3 has been substituted by a 4,6-diamino-5-[(methoxycarbonyl)amino]pyrimidin-2-yl group. It is a soluble guanylate cyclase stimulator, used for treatment of chronic heart failure. It has a role as a soluble guanylate cyclase activator, a vasodilator agent and an antihypertensive agent. It is an aminopyrimidine, a pyrazolopyridine, a carbamate ester and an organofluorine compound.
SMILES: C1=CC=C(C(=C1)/C=C/C(=O)C(=O)[O-])C(=O)[O-]
The molecule is a dicarboxylic acid dianion resulting from removal of a proton from both carboxy groups of trans-2-carboxybenzylidenepyruvic acid. It derives from a pyruvate.
SMILES: C(CN)C(C[C@@H](C(=O)O)N)Cl
The molecule is an L-lysine derivative that is L-lysine substituted by a chloro group at position 4. It is a non-proteinogenic alpha-amino acid, an organochlorine compound and a L-lysine derivative. It is a tautomer of a 4-chloro-L-lysine zwitterion.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCC/C=C/C(=O)O)O)O
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-12-hydroxydodec-2-enoic 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 an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-12-hydroxydodec-2-enoic acid. It is a conjugate acid of an oscr#19(1-).
SMILES: CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)O
The molecule is a member of the class of ureas that is 1-methylurea substituted by a hydroxy group at position 1 and a 3,4-dichlorophenyl group at position 3. It is a dichlorobenzene and a member of phenylureas.
SMILES: CC(CCCCCC/C=C\\CCCCCCCC(=O)[O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)O)O)O
The molecule is also published in: https://doi.org/10.1007/BF02898308, Asmer, et al. (1988) Microbial production, structure elucidation, and bioconversion of sophorose lipids. JAOCS, 65: 1460-1466.
SMILES: CC1=C2C(=C3C=CC(=CC3=N2)OC)C=CN1C
The molecule is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a methoxy group at position 7 and methyl groups at positions 1 and 2. It is a semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has a role as an anti-HIV agent. It is a member of beta-carbolines, an aromatic ether and a semisynthetic derivative. It derives from a harmine.
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
The molecule is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA.
SMILES: CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)NCCCC(=O)O)OO
The molecule is an N-acyl-amino acid resulting from the formal condensation of the amino group of gamma-aminobutyric acid with the carboxy group of (12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a fatty amide, a lipid hydroperoxide and a N-acyl-gamma-aminobutyric acid. It derives from a 12(S)-HPETE. It is a conjugate acid of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoate.
SMILES: C1=CC(=CC=C1[N+](=O)[O-])OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COS(=O)(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)COS(=O)(=O)O)O)O)NS(=O)(=O)O)O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O
The molecule is an amino octasaccharide comprising four D-GlcNS(6S) residues, two D-GlcA(2S) residues and two D-GlcA residues (with one at the reducing end joined to 4-nitrophenol via a glycosidic linkage). It is an amino octasaccharide, a carbohydrate acid derivative and an oligosaccharide sulfate.
SMILES: C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O
The molecule is a member of the class of quinazolines that is quinazoline-2,4(1H,3H)-dione which is substituted at position 3 by a 2-[4-(p-fluorobenzoyl)piperidin-1-yl]ethyl group. It has a role as an alpha-adrenergic antagonist, a serotonergic antagonist, an antihypertensive agent, a cardiovascular drug and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a member of quinazolines, a member of piperidines, an organofluorine compound and an aromatic ketone.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
The molecule is a phosphatidylcholine 36:4 in which the acyl groups specified at positions 1 and 2 are (6Z,9Z,12Z)-octadecatrienoyl and (9Z)-octadecenoyl respectively. It derives from a gamma-linolenic acid and an oleic acid.
SMILES: CCCCC/C=C\\C[C@H](/C=C/C=C\\CCCCC(=O)O)OO
The molecule is a hydroperoxy fatty acid that is (6Z,8E,12Z)-octadecatrienoic acid in which the hydroperoxy group is located at the 10(R)-position. It derives from a gamma-linolenic acid. It is a conjugate acid of a 10(R)-HPO(6,8,12)TrE(1-).
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-galactopyranuronic acid with a beta-configuration at the anomeric center. It is a conjugate acid of a beta-D-galacturonate.
SMILES: CCCCC/C=C/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 a trans-3-enoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (3E)-nonenoyl-CoA major species at pH 7.3. It is a trans-3-enoyl-CoA(4-), a monounsaturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a (3E)-nonenoyl-CoA.
SMILES: CCCCCCCCC[C@H](CC(=O)O)O
The molecule is the (R)-enantiomer of 3-hydroxylauric acid. An intermediate in fatty acid biosynthesis. It has a role as a human metabolite. It is a (3R)-3-hydroxy fatty acid and a 3-hydroxylauric acid. It is an enantiomer of a (S)-3-hydroxylauric acid.
SMILES: CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)/C=C(\\C)/C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O
The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S,6S,8S,10S)-2,4,6,8,10-pentamethylhexacos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
SMILES: C(CCC(=O)[O-])CC(CCS)S
The molecule is the conjugate base of dihydrolipoic acid. It has a role as a human metabolite. It is a carboxylic acid anion and a thio fatty acid anion. It derives from an octanoate. It is a conjugate base of a dihydrolipoic acid.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-]
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion, a docosapentaenoate and a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl derivative. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid.
SMILES: CCCCS(=O)(=O)O
The molecule is an alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is butyl. It is a conjugate acid of a butane-1-sulfonate.
SMILES: CCCC(=O)OCC(C)C
The molecule is a butyrate ester resulting from the formal condensation of butanoic acid with isobutanol. It is used as a food flavour ingredient for apple, banana, peach and pinapple flavours in ice cream and confectionery. It has a role as a metabolite and a flavouring agent. It derives from an isobutanol.
SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O
The molecule is a glycosyloxyflavone that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by a 6-sinapoylglucosyl residue. It has a role as a metabolite. It is a dihydroxyflavone, a C-glycosyl compound, a cinnamate ester and a glycosyloxyflavone. It derives from an isovitexin and a trans-sinapic acid.
SMILES: CN1C(=C(C2=C(S1(=O)=O)C=C(S2)Cl)O)C(=O)NC3=CC=CC=N3
The molecule is a thienothiazine-derived monocarboxylic acid amide obtained by formal condensation of the carboxy group of 6-chloro-4-hydroxy-2-methylthieno[2,3-e][1,2]thiazine-3-carboxylic acid 1,1-dioxide with the amino group of 2-aminopyridine. Used for the treatment of pain, primarily resulting from inflammatory diseases of the joints, osteoarthritis, surgery, sciatica and other inflammations. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an antipyretic. It is a thienothiazine, a member of pyridines, a monocarboxylic acid amide, an organochlorine compound and a heteroaryl hydroxy compound.