jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O
The molecule is the alpha,beta-unsaturated monocarboxylic acid that is the active nucleus for the synthesis of cephalosporins and intermediates. It derives from a cephalosporanic acid. It is a tautomer of a 7beta-aminocephalosporanic acid zwitterion.
SMILES: C1=C(C(=O)OC1(CC(=O)O)Cl)Cl
The molecule is an organochlorine compound that is 2,5-dihydro-2-furylacetic acid substituted by chloro groups at positions 2 and 4 and an oxo group at position 5. It is an organochlorine compound and a 5-oxo-2-furylacetic acid. It is a conjugate acid of a 2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetate.
SMILES: C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2N)CC(=O)O
The molecule is an oxo monocarboxylic acid that is benzophenone in which one of the phenyl groups is substituted by an amino group and a carboxymethyl group at position 2 and 3, respectively. The corresponding carboxamide, nepafenac, is a prodrug of amfenac and is used for the treatment of pain and inflammation following cataract surgery. It has a role as a non-steroidal anti-inflammatory drug, an antipyretic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor and a non-narcotic analgesic. It is an amino acid, an oxo monocarboxylic acid, a member of benzophenones, a substituted aniline and a primary amino compound. It is a conjugate acid of an amfenac(1-).
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)NC(=O)C)OCCCCCN)CO)O)O)O
The molecule is a branched trisaccharide derivative consisting of a disaccharide unit of beta-D-glucose and N-acetyl-beta-D-galactosamine residues linked (1->3), to the N-acetylgalactosamine residue of which is also linked (1->4) an alpha-L-rhamnosyl residue, the whole linked glycosidically to a 5-aminopentyl group. It is a trisaccharide derivative and a glycoside.
SMILES: C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CO)N
The molecule is an L-serine derivative that is the amide obtained by formal condensation of the carboxy group of L-serine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-serine derivative.
SMILES: C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7 and a 1,5-anhydro-D-glucitol moiety at position 1. It has a role as an anti-HSV-1 agent and a plant metabolite. It is a member of xanthones, a C-glycosyl compound and a polyphenol.
SMILES: CCCCC[C@H](/C=C/C=C\\CCCCCCCC(=O)O)O
The molecule is a 13-HODE in which the stereocentre at position 13 has S-configuration. It is a conjugate acid of a 13(R)-HODE(1-).
SMILES: COC1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N
The molecule is an L-tryptophan derivative that is L-tryptophan with a methoxy substituent at position 5. It has a role as a metabolite. It derives from a L-tryptophan. It is a tautomer of a 5-methoxy-L-tryptophan zwitterion.
SMILES: C1=CN=CN=C1
The molecule is the parent compound of the pyrimidines; a diazine having the two nitrogens at the 1- and 3-positions. It has a role as a Daphnia magna metabolite. It is a member of pyrimidines and a diazine.
SMILES: CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)C
The molecule is an organic heteroheptacyclic compound, an epoxide, a gamma-lactam and a diterpenoid. It has a role as an antispermatogenic agent and a plant metabolite.
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)CO)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O[C@H]4[C@@H]([C@H]([C@@H](O4)[C@@H](CO)O)O)O)O)O
The molecule is a polyprenyl glycosyl phosphate consisting of beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-N-acetyl-alpha-D-glucosamine attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of a beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-).
SMILES: C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)O)S(=O)(=O)O
The molecule is an aminonaphthalenesulfonic acid that is 3,3'-[[1,1'-biphenyl]-4,4'-diylbis(diazene-2,1-diyl)]di(naphthalene-1-sulfonic acid) in which the two hydrogens at the 4-positions on the naphthalene rings are placed by amino and hydroxy groups. The disodium salt is the histological dye 'Congo corinth'. It has a role as a fluorochrome and a histological dye. It is an aminonaphthalenesulfonic acid, a member of azobenzenes, a bis(azo) compound, a member of naphthols and a ring assembly. It is a conjugate acid of a Congo corinth(2-).
SMILES: C[C@]12CCC[C@]3([C@@H]1[C@@H]([C@H]([C@]4(C2=CC(=O)OC4)O)O)OC3=O)C
The molecule is a tetracyclic diterpenoid that is decahydro-4H,9H-[2]benzofuro[7,1-fg]isochromene-4,9-dionewhich is substituted by methyl groups at the 3a and 10b positions and by hydroxy groups at the 6 and 6a positions. A tetranorlabdane diterpenoid isolated from isolated from the solid fermentation products of Botryosphaeria sp. P483 that exhibits antifungal activity. It has a role as an antifungal agent and a fungal metabolite. It is an organic heterotetracyclic compound, a tetracyclic diterpenoid and a delta-lactone.
SMILES: C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])[O-]
The molecule is a citrate anion obtained by deprotonation of the three carboxy groups as well as the hydroxy group of citric acid. It is a conjugate base of a citrate(3-).
SMILES: C1C(=O)OC(=N1)C2=CC=CC=C2
The molecule is a 1,3-oxazole having a phenyl substituent at the 2-position and an oxo group at the 5-position. Note that phenyloxazolone is commonly used as a synonym for 4-(ethoxymethylene)-2-phenyloxazol-5-one (PhOx).
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)SC)O
The molecule is an acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-(methylthio)propanoic acid. It is a conjugate acid of a 3-hydroxy-3-(methylthio)propanoyl-CoA(4-).
SMILES: CC(C)CCCCCCCCCCC(=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(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 12-methyltridecanoyl-CoA; major species at pH 7.3 It is a long-chain fatty acyl-CoA(4-) and a methyl-branched fatty acyl-CoA. It is a conjugate base of an isomyristoyl-CoA.
SMILES: C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@]4(C2=CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)([C@@H](C[C@@H](C3(C)C)OC(=O)C6=CC=C(C=C6)O)O)C
The molecule is a pentacyclic triterpenoid that is the benzoate ester obtained by the condensation of the 3-hydroxy group of 1beta-hydroxymaprounic acid with p-hydroxybenzoic acid. Isolated from Maprounea africana, it exhibits inhibitory activity against HIV-1 reverse transcriptase. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a benzoate ester, a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a maprounic acid and a 4-hydroxybenzoic acid.
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)OCCCCCN)CO)O)OC(=O)C)O)OC(=O)C
The molecule is a disaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a 2,4-di-O-acetyl-6-deoxy-alpha-L-talosyl residue. It is a disaccharide derivative and a glycoside.
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
The molecule is a cholestanoid that is 5alpha-cholestane substituted by a beta-hydroxy group at position 3. It has a role as a human metabolite and a mouse metabolite. It is a 3beta-sterol and a cholestanoid. It derives from a hydride of a 5alpha-cholestane.
SMILES: [O-][O]
The molecule is a diatomic oxygen, an inorganic radical anion, an oxygen radical and a member of reactive oxygen species. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCC[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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,23Z,26Z,29Z,32Z)-3-hydroxyoctatriacontatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,23Z,26Z,29Z,32Z)-3-hydroxyoctatriacontatetraenoyl-CoA(4-).
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCC(=O)CC(=O)[O-])O)O
The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of bkos#9, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid ascaroside anion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a bkos#9.
SMILES: CCC1=C(C(=C(C(=C1C=O)O)C)O)C
The molecule is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogens at positions 3, 5, and 6 have been replaced by methyl, methyl, and ethyl groups, respectively. It is a dihydroxybenzaldehyde and a polyketide.
SMILES: C(CCN)CCO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)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)C(=O)O)O)O)O)O)O)O)O)O)O
The molecule is an alpha-D-galactoside that is the 5-aminopentyl glycoside of a tetrasaccharide consisting of beta-D-glucuronosyl, beta-D-glucosyl, alpha-D-glucosyl and alpha-D-galactosyl residues linked sequentially (1->4). It is an alpha-D-galactoside and a tetrasaccharide derivative.
SMILES: C(CSCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)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)O)O)O)O)O)O)C(=O)N
The molecule is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose having a 2-(2-aminocarbonylethylthio)ethyl moiety attached to the reducing end anomeric centre. It is a glycoside, an aliphatic sulfide, a trisaccharide derivative and a monocarboxylic acid amide.
SMILES: CN1CCC[C@H]1C2=C[N+](=CC=C2)[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O
The molecule is an N-glycosylpyridine that is the N-alpha-D-glucosiduronyl derivative of (S)-nicotine. It has a role as a metabolite. It is a N-glycosylpyridine and an iminium betaine. It derives from a (S)-nicotine.
SMILES: C1[C@@H](N=C(S1)N)C(=O)O
The molecule is a 2-amino-Delta(2)-thiazoline-4-carboxylic acid that has S configuration. It is an enantiomer of a L-2-amino-Delta(2)-thiazoline-4-carboxylic acid. It is a tautomer of a D-2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion.
SMILES: C1=CC=C(C=C1)SC2=CC=C(C=C2)CO[C@H](CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl
The molecule is a 1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]imidazole that is the (S)-enantiomer of fenticonazole. It is a conjugate base of a (S)-fenticonazole(1+). It is an enantiomer of a (R)-fenticonazole.
SMILES: C[C@]1(CC[C@@H](O1)C(C)(C)O)C=C
The molecule is a monoterpenoid that is 2-(2-hydroxypropan-2-yl)oxolane carying additional methyl and vinyl substituents both located at position 5 (the 2R,5S-diastereomer). It is a member of oxolanes, a monoterpenoid, a tertiary alcohol and an olefinic compound.
SMILES: C1=CC(C=CC1O)(C[C@@H](C(=O)[O-])[NH3+])C(=O)[O-]
The molecule is conjugate base of L-arogenic acid arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a L-arogenic acid.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H](CO)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O
The molecule is an alpha-L-fucoside resulting from the formal condensation of the hydroxy group at position 2 of D-mannitol with alpha-L-fucose. It is an alpha-L-fucoside and a glycosyl alditol. It derives from a D-mannitol.
SMILES: CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN
The molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (11Z,14Z)-icosadienoyl. It has a role as a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 20:2. It derives from an (11Z,14Z)-icosadienoic acid.
SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NO
The molecule is a sulfonamide compound having a 4-hydroxylaminophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom. It has a role as a metabolite and an allergen. It is a sulfonamide and a member of isoxazoles. It derives from a sulfamethoxazole and a sulfanilamide.
SMILES: COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O
The molecule is a dimethoxyflavone that the 3,7-di-O-methyl derivative of quercetin. It has a role as an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor and a metabolite. It is a trihydroxyflavone and a dimethoxyflavone. It derives from a quercetin. It is a conjugate acid of a 3',4',5-trihydroxy-3,7-dimethoxyflavone(1-).
SMILES: CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O
The molecule is a sphingoid, an amino alcohol and a triol. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a sphinganine. It is a conjugate base of a phytosphingosine(1+).
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]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)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)O)O)NC(=O)C)O)O)O
The molecule is a branched amino pentasaccharide comprised of a linear chain of beta-D-galactose, N-acetyl-beta-D-galactosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->3) and (1->4), with an alpha-L-fucosyl residue linked (1->2) to the galactose residue proximal to the reducing-end N-acetylglucosamine residue. It is an amino pentasaccharide and a glucosamine oligosaccharide.
SMILES: [NH+]#N
The molecule is a nitrogen hydride. It is a conjugate base of a diazynediium. It is a conjugate acid of a dinitrogen.
SMILES: C1=CC=C(C=C1)[C@H](C(=O)[O-])NC(=O)N
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of N-carbamoyl-D-phenylglycine. The major microspecies species at pH 7.3. It derives from a D-alpha-phenylglycine. It is a conjugate base of a N-carbamoyl-D-phenylglycine.
SMILES: C1=C(NC=N1)C[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]
The molecule is a peptide anion that is the conjugate base of gamma-Glu-His, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a member of gamma-Glu-His.
SMILES: CN(C1=CC=C(C=C1)S(=O)(=O)O)C2=CC3=C(C=C2)C(=C4C=CC(=[N+](C)C5=CC=C(C=C5)S(=O)(=O)O)C=C4O3)C6=CC=CC=C6S(=O)(=O)N7CCC(CC7)C(=O)ON8C(=O)CCC8=O
The molecule is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an iminium ion.
SMILES: C[C@@H]1CC[C@@H]2[C@@]13C[C@H](C2(C)C)C(=C)C(C3)O
The molecule is a sesquiterpenoid that is cedr-8(15)-ene substituted by a hydroxy group at position 9. It has a role as a plant metabolite. It is a secondary alcohol, a bridged compound and a cedrane sesquiterpenoid.
SMILES: C#CCCCCCC1OCCO1
The molecule is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a 6-heptynyl group. It is a dioxolane, a cyclic acetal and a terminal acetylenic compound. It derives from a hydride of a 1,3-dioxolane.
SMILES: CCCCCCCCCCCC[C@H](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 (2S)-2-methylacyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of (2S)-2-methyltetradecanoyl-CoA; major species at pH 7.3. It is a (2S)-2-methylacyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (2S)-2-methyltetradecanoyl-CoA.
SMILES: C([C@@H]([C@H](C(=O)[O-])O)O)O
The molecule is conjugate base of L-threonic acid. It has a role as a human metabolite. It is a hydroxy monocarboxylic acid anion and a threonate. It is a conjugate base of a L-threonic acid.
SMILES: CC(C)CCCC(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 multi-methyl-branched fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2,6-dimethylheptanoyl-CoA; major species at pH 7.3. It is a multi-methyl-branched fatty acyl-CoA(4-), a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 2,6-dimethylheptanoyl-CoA.
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C#C)O)C
The molecule is a 17beta-hydroxy steroid that is testosterone in which the 17beta hydrogen is replaced by an ethynyl group. Ethisterone was the first orally active progestin and is a metabolite of danazol. It has a role as a progestin and a drug metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a terminal acetylenic compound and a tertiary alcohol. It derives from a testosterone.
SMILES: C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)O)O)O)O)O
The molecule is a trisaccharide consisting of beta-D-xylopyranose, alpha-L-arabinopyranose and beta-D-glucopyranose joined together in sequence by (1->2) and (1->6)-glycosidic bonds, respectively. It derives from an alpha-L-Arap-(1->6)-beta-D-Glcp.
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)C(=O)CCl
The molecule is the N-tosyl derivative of L-phenylalanyl chloromethyl ketone. It has a role as an alkylating agent and a serine proteinase inhibitor. It is a sulfonamide and an alpha-chloroketone. It contains a L-phenylalanyl group.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O)O
The molecule is an inositol phosphoceramide compound having a 2-hydroxyhexacosanoyl group amide-linked to a C20 sphinganine, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid.
SMILES: C1CC(C=C1)CCCCCCCCCCCCC(=O)O
The molecule is a monounsaturated long-chain fatty acid composed of tridecanoic acid having a 2-cyclopentenyl substituent at the 13-position. It has a role as a plant metabolite. It is a long-chain fatty acid, a monounsaturated fatty acid and a cyclopentenyl fatty acid.
SMILES: CCOC(=O)C1=CC=C(C=C1)O
The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with ethanol, It has a role as an antimicrobial food preservative, an antifungal agent, a plant metabolite and a phytoestrogen. It is a paraben and an ethyl ester.
SMILES: C1CC(=O)CCC1C(=O)O
The molecule is a 5-oxo monocarboxylic acid that is cyclohexanone in which one of the hydrogens at position 4 is substituted by a carboxylic acid group. It derives from a cyclohexanone and a cyclohexanecarboxylic acid. It is a conjugate acid of a 4-oxocyclohexanecarboxylate.
SMILES: CN(C)C1=CC2C(=NC3=C(S2)C=C(C=C3)N(C)C)C=C1
The molecule is a member of the class of phenothiazines that is 4aH-phenothiazine substituted by dimethylamino groups at positions 3 and 7. It is a member of phenothiazines and a tertiary amino compound. It is a conjugate base of a 3,7-bis(dimethylamino)phenothiazin-5-ium. It derives from a hydride of a 4aH-phenothiazine.
SMILES: CC(C)[NH2+]C[C@H](C1=CC(=CC(=C1)O)O)O
The molecule is an organic cation obtained by protonation of the secondary amino function of (S)-orciprenaline. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-orciprenaline. It is an enantiomer of a (R)-orciprenaline(1+).
SMILES: C[C@@]12CC[C@]3(CC(=O)C(C=C3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)(C)C)C(=O)O
The molecule is a pentacyclic triterpenoid that is olean-18-ene substituted by a carboxy group at position 28 and oxo groups at positions 3 and 21 respectively. Isolated from the leaves of Acacia aulacocarpa, it exhibits inhibitory activity against Tie2 kinase (EC 2.7.10.1) as well as modest activity against a variety of cultured mammalian cells. It has a role as a metabolite and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a pentacyclic triterpenoid and a dioxo monocarboxylic acid. It derives from a hydride of an oleanane.
SMILES: CCCCC[C@@H](/C=C/C=C/C/C=C\\CCCC(=O)O)O
The molecule is a trienoic fatty acid that consists of (5Z,8E,10E)-heptadeca-5,8,10-trienoic acid bearing an additional 12S-hydroxy substituent. It is a conjugate acid of a 12(S)-HHTrE(1-).
SMILES: CC(=CC1C2=C(C3=C(O1)C=C(C=C3)O)OC4=C(C2=O)C(=CC5=C4C=CC(O5)(C)C)O)C
The molecule is an extended flavonoid that is cyclomulberrin in which the hydroxy group at position 10 has undergone oxidative cyclisation to position 3 of the 3-methylbut-2-en-1-yl substituent, with migration of the double bond into conjugation with the aromatic ring. It is a moderate inhibitor of acetylcholinesterase (IC50 = 16.2 - 36.6 muM), and a strong inhibitor of platelet-activating factor (PAF; 1-O-alkyl-2-acetyl-sn-glycero-3-phosphocholine) induced platelet aggregation. It has a role as a plant metabolite, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a platelet aggregation inhibitor and an EC 1.14.18.1 (tyrosinase) inhibitor. It is an extended flavonoid, an organic heteropentacyclic compound, a cyclic ketone and a polyphenol. It derives from a cyclomulberrin.
SMILES: C1=CSC(=C1)C[C@H](C(=O)O)N
The molecule is an alanine derivative that is D-alanine in which one of the methyl hydrogens is replaced by a 2-thienyl group. It is a D-alpha-amino acid and a member of thiophenes. It derives from a D-alanine.
SMILES: C1=CC2=C(C(=C1)Cl)NC=C2CC(=N)C(=O)[O-]
The molecule is the conjugate base of 2-iminio-3-(7-chloroindol-3-yl)propionate arising from deprotonation of the iminio function. It is a conjugate base of a 2-iminio-3-(7-chloroindol-3-yl)propionate.
SMILES: C(CC(=O)O)CN
The molecule is a gamma-amino acid that is butanoic acid with the amino substituent located at C-4. It has a role as a signalling molecule, a human metabolite, a Saccharomyces cerevisiae metabolite and a neurotransmitter. It is a gamma-amino acid and a monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a gamma-aminobutyrate. It is a tautomer of a gamma-aminobutyric acid zwitterion.
SMILES: CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O
The molecule is a monocarboxylic acid comprising 1,8-naphthyridin-4-one substituted by carboxylic acid, ethyl and methyl groups at positions 3, 1, and 7, respectively. An orally administered antibacterial, it is used in the treatment of lower urinary-tract infections due to Gram-negative bacteria, including the majority of E. coli, Enterobacter, Klebsiella, and Proteus species. It has a role as an antibacterial drug, a DNA synthesis inhibitor and an antimicrobial agent. It is a monocarboxylic acid, a 1,8-naphthyridine derivative and a quinolone antibiotic. It is a conjugate acid of a nalidixic acid anion.
SMILES: C/C(=C\\C=C\\C1=[N+](C2=C(C1)C=C(C=C2)S(=O)(=O)[O-])CCS(=O)(=O)O)/C=C/C=C\\3/CC4=C(N3CCS(=O)(=O)O)C=CC(=C4)S(=O)(=O)O
The molecule is a C7-cyanine dye having symmetrically-substituted 2-indolyl units at each end. It has a role as a fluorochrome. It derives from a C7-indocyanine.