jablonkagroup/chebi_20 huggingface dataset:
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-palmitoyl-2-arachidonoyl-sn-glycerol; major species at pH 7.3. It has a role as a human metabolite.
SMILES: C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC(=C(C=C5)O)O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O
The molecule is an oxonium betaine obtained by deprotonation of the 5-hydroxy group of cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside).
SMILES: CC(=O)C(C)(C)NC(=O)C1=CC(=CC(=C1)Cl)Cl
The molecule is a methyl ketone resulting from the formal hydration of the ethynyl group of the herbicide propyzamide. It is a major soil metabolite of propyzamide. It has a role as a xenobiotic metabolite. It is a member of benzamides, a dichlorobenzene and a methyl ketone. It derives from a propyzamide.
SMILES: C(CC(=O)O)[C@H](C(=O)O)O
The molecule is the (R)-enantiomer of 2-hydroxyglutaric acid. It has a role as an algal metabolite. It is an enantiomer of a (S)-2-hydroxyglutaric acid.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@H]2C(=O)[O-])O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NS(=O)(=O)[O-])O)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O)CO)O)O
The molecule is a carbohydrate acid derivative anion arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units of heparan sulfate N-acetyl-alpha-D-glucosaminide; major species at pH 7.3. It is a carbohydrate acid derivative anion, an organic sulfamate oxoanion and an ionic polymer. It is a conjugate base of a heparan sulfate N-acetyl-alpha-D-glucosaminide.
SMILES: C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O
The molecule is a citrate(1-) that is the conjugate acid of 2-(carboxymethyl)-2-hydroxysuccinate. It is a conjugate acid of a 2-(carboxymethyl)-2-hydroxysuccinate. It is a tautomer of a 3,4-dicarboxy-3-hydroxybutanoate.
SMILES: C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\\C3=O)/COC(=O)[C@]1(C)OC(=O)C)C
The molecule is a pyrrolizine alkaloid that is otosenine in which the hydroxy hydrogen has been replaced by an acetyl group. It has a role as a Jacobaea metabolite. It is an enone, a macrocyclic lactone, a pyrrolizine alkaloid, an organic heterobicyclic compound, a spiro-epoxide, a tertiary amino compound and an acetate ester. It derives from an otosenine.
SMILES: CC(C)[C@@H]1CCC(=C)C=C1
The molecule is a beta-phellandrene in which the chiral centre has S configuration. It has a role as a plant metabolite. It is an enantiomer of a (-)-beta-phellandrene.
SMILES: CC(C(=O)O)N
The molecule is an alpha-amino acid that consists of propionic acid bearing an amino substituent at position 2. It has a role as a fundamental metabolite. It derives from a propionic acid. It is a conjugate base of an alaninium. It is a conjugate acid of an alaninate. It is a tautomer of an alanine zwitterion.
SMILES: CC(C)CNO
The molecule is a member of the class of hydroxylamines resulting from the replacement of one of the hydrogens attached to the amino group of 2-methylpropanamine by a hydroxy group. It has a role as a bacterial metabolite. It derives from a hydroxylamine and a 2-methylpropanamine.
SMILES: C[Se]C[C@@H](C(=O)O)N
The molecule is an L-alpha-amino acid compound having methylselanylmethyl as the side-chain. It has a role as an antineoplastic agent. It is a Se-methylselenocysteine, a non-proteinogenic L-alpha-amino acid and a L-selenocysteine derivative. It is a conjugate base of a Se-methyl-L-selenocysteinium. It is a conjugate acid of a Se-methyl-L-selenocysteinate. It is an enantiomer of a Se-methyl-D-selenocysteine. It is a tautomer of a Se-methyl-L-selenocysteine zwitterion.
SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
The molecule is a glycosyloxyflavone that is luteolin substituted by a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from Olea europaea. It has a role as a plant metabolite. It is a glycosyloxyflavone, a monosaccharide derivative, a beta-D-glucoside and a trihydroxyflavone. It derives from a luteolin.
SMILES: C1=CC=C(C=C1)CC2=C(N3C=C(N=C(C3=N2)CC4=CC=CC=C4)C5=CC=C(C=C5)O)OS(=O)(=O)O
The molecule is a heterocyclyl sulfate. It derives from a Renilla luciferin. It is a conjugate acid of a Renilla luciferyl sulfate(1-).
SMILES: C([C@H]([C@H]([C@@H](COP(=O)([O-])[O-])O)O)O)O
The molecule is dianion of D-arabinitol 1-phosphate. It is an organophosphate oxoanion and a monosaccharide 1-phosphate(2-). It is a conjugate base of a D-arabinitol 1-phosphate.
SMILES: C1CNC1C(=O)O
The molecule is an azetidinecarboxylic acid that is azetidine substituted by a carboxy group at position 2. It is a plant non-protein amino acid. It has a role as a plant metabolite and a teratogenic agent. It is an azetidinecarboxylic acid and an amino acid.
SMILES: C[N+](C)(C)CCCC([C@@H](C(=O)[O-])[NH3+])O
The molecule is a proton-exchange tautomer of 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine having an anionic carboxy group and a protonated amino group. It is a tautomer of a 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine.
SMILES: C=C(CC(=O)O)O
The molecule is a 3-hydroxymonocarboxylic acid that is the 3-hydroxy derivative of 3-butenoic acid. It is a 3-hydroxymonocarboxylic acid and an enol. It is a tautomer of an acetoacetic acid.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(COC(=O)C4)C
The molecule is a 3-oxo steroid, an oxa-steroid, a 17beta-hydroxy steroid and an anabolic androgenic steroid. It has a role as an androgen and an anabolic agent.
SMILES: CC1=CC(=CC2=C1C(=CC(=O)O2)[O-])O
The molecule is an organic anion that is the conjugate base of 4,7-dihydroxy-5-methylcoumarin, obtained by deprotonation of the 4-hydroxy group. It is the major microspecies at pH 7.3. It is a conjugate base of a 4,7-dihydroxy-5-methylcoumarin.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O
The molecule is a triterpenoid saponin that is the tetrasaccharide derivative of oleanolic acid. Isolated from the roots of Pulsatilla chinensis, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a pentacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from an oleanolic acid. It derives from a hydride of an oleanane.
SMILES: CN1C[C@@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5
The molecule is an ergoline alkaloid that is the N-benzyloxycarbonyl derivative of lysergamine. A 5-HT2 antagonist. Also 5-HT1 antagonist and 5-HT1D ligand. Has moderate affinity for 5-HT6 and high affinity for 5-HT7. It has a role as a serotonergic antagonist and a dopamine agonist. It is an ergoline alkaloid and a carbamate ester.
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)C4=CC=C(C=C4)Cl)O
The molecule is a chlorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-chlorobenzoic acid It is a member of monochlorobenzenes and a chlorobenzoyl-CoA. It derives from a benzoyl-CoA and a 4-chlorobenzoic acid. It is a conjugate acid of a 4-chlorobenzoyl-CoA(4-).
SMILES: C1=CC=C(C=C1)C/C(=N/O)/C(=O)O
The molecule is a ketoxime obtained by condensation of the keto group of phenylpyruvic acid with hydroxylamine. It is a ketoxime and a monocarboxylic acid. It derives from a keto-phenylpyruvic acid.
SMILES: CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC
The molecule is a phosphatidylcholine 36:6 in which the acyl groups specified at positions 1 and 2 is (9Z,12Z,15Z)-octadecatrienoyl. It derives from an alpha-linolenic acid.
SMILES: CCC(CCC(C)O)COC(=O)C1=CC=CC=C1C(=O)O
The molecule is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the primary hydroxy group of 2-ethylhexane-1,5-diol It has a role as a human urinary metabolite and a human xenobiotic metabolite.
SMILES: C(=C/C(=O)O)\\C=C(\\C(=O)[O-])/N
The molecule is a dicarboxylic acid monoanion that is the conjugate base of 2-aminomuconic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a human metabolite. It is a conjugate base of a 2-aminomuconic acid. It is a conjugate acid of a 2-aminomuconate(2-).
SMILES: CC(=CCC1=C(C(=CC(=C1)C(=O)O)OC)[O-])C
The molecule is the hydroxybenzoate anion formed by loss of a proton from the carboxy group of 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoic acid. The major species present at pH 7.3. It is a hydroxybenzoate and a methoxybenzoate. It is a conjugate base of a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoic acid.
SMILES: CSC1=NC(=NC2=C1NC=N2)N
The molecule is a metabolite of thioguanine, a drug used in cancer chemotherapy. It has a role as a human xenobiotic metabolite. It is a member of 2-aminopurines and a thiopurine. It derives from a tioguanine.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It derives from an oleic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphate(2-).
SMILES: C/C(=C\\C=C\\C1=[N+](C2=C(C1(C)C)C=C(C=C2)S(=O)(=O)O)CCS(=O)(=O)O)/C=C/C=C/3\\C(C4=C(N3CCS(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)O)(C)C
The molecule is a arenesulfonic acid in which two sulfonated indole moieties are linked via a 4-methylhepta-1,3,5-triene-1,7-diyl chain. It is a member of indoles, an arenesulfonic acid and an iminium betaine. It is a conjugate acid of a tetrasulfocyanine(3-).
SMILES: COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Cl)OC
The molecule is a member of the class of quinazolines that is quinazoline substituted by methoxy groups at positions 6 and 7 and a (3-chlorophenyl)nitrilo group at position 4. It acts as an epidermal growth factor receptor antagonist. It has a role as an epidermal growth factor receptor antagonist and an antineoplastic agent. It is a member of quinazolines, an aromatic ether and a member of monochlorobenzenes.
SMILES: C1=CSC(=C1)C(=O)[O-]
The molecule is a monocarboxylic acid anion that is the conjugate base of thiophene-2-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a thiophene-2-carboxylic acid.
SMILES: CCCCCCCCCCCCCCCC(=O)[C@H](C)N
The molecule is a sphingoid consisting of 3-dehydrosphinganine in which the terminal hydroxy group is replaced by a hydrogen. It derives from a 3-dehydrosphinganine. It is a conjugate base of a 1-deoxy-3-dehydrosphinganine(1+).
SMILES: CC[C@H](/C=C/[C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)C(C)C
The molecule is a member of the class of phytosterols that is stigmasta-5,22-diene substituted by hydroxy groups at positions 3 and 20 (the 3beta,22E stereoisomer). Isolated from the whole plants of Leucas urticifolia, it exhibits cholinesterase inhibitory activity. It has a role as a metabolite and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a member of phytosterols, a 3beta-sterol, a tertiary alcohol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a stigmastane.
SMILES: CCCCCCCCCCCCCC(=O)N(C)C
The molecule is a fatty amide obtained by formal condensation of the carboxy group of hexadec-9-enoic acid with dimethylamine. Skin and eye irritant. It has a role as an epitope. It derives from a tetradecanoic acid and a dimethylamine.
SMILES: CC(=O)CC(C(=O)O)N
The molecule is a derivative of valeric acid having amino and oxo substituents at the 2- and 4-positions respectively. It is a 4-oxo monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a valeric acid. It is a tautomer of a 2-amino-4-oxopentanoic acid zwitterion.
SMILES: CCC(=O)OC[C@@]1([C@H](CC[C@]2([C@H]1C[C@@H]([C@@]3([C@@H]2[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)OC(=O)CC)C)OC(=O)CC)C
The molecule is a sesquiterpenoid that consists of a heterotetracyclic system linked to a pyridine moiety. Isolated from the fungus, Aspergillus fumigatus, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase 2. It has a role as an acyl-CoA:cholesterol acyltransferase 2 inhibitor and an Aspergillus metabolite. It is an organic heterotetracyclic compound, a sesquiterpenoid, a member of pyridines and a carboxylic ester.
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)O)C
The molecule is a 16alpha-hydroxy steroid, a 3-oxo steroid, a 17-oxo steroid, an androstanoid and a secondary alpha-hydroxy ketone. It has a role as a mouse metabolite.
SMILES: COCCOC1=CN=C(N=C1)[N-]S(=O)(=O)C2=CC=CC=C2
The molecule is an organic nitrogen anion resulting from the deprotonation of the sulfonamide nitrogen of glymidine. It is the major microspecies at pH 7.3. It is a conjugate base of a glymidine.
SMILES: C(#N)C1=C(C(=C(C(=C1Cl)C#N)Cl)Cl)O
The molecule is a member of the class of trichlorophenols that is isophthalonitrile substituted at positions 2, 4 and 5 by chloro groups and at position 6 by a hydroxy group. The major metabolite of chlorothalonil. It has a role as a bacterial xenobiotic metabolite. It is a member of trichlorophenols and a nitrile. It derives from an isophthalonitrile.
SMILES: C(CCC(=O)[O-])C[C@H](CCS)S
The molecule is a dihydrolipoate that is the conjugate base of (R)-dihydrolipoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (R)-dihydrolipoic acid.
SMILES: C[Se]C[C@H](C(=O)O)[NH3+]
The molecule is a D-alpha-amino acid cation having methylselanylmethyl as the side-chain. It is a conjugate acid of a Se-methyl-D-selenocysteine. It is an enantiomer of a Se-methyl-L-selenocysteinium.
SMILES: C1=CC=C(C(=C1)C2=NC(C(=O)N(C3=C2C=C(C=C3)Cl)CCC#N)O)F
The molecule is a 1,4-benzodiazepinone compound having a 2-cyanoethyl substituent at the 1-position, a hydroxy substituent at the 3-position, a 2-fluorophenyl group at the 5-position and a chloro substituent at the 7-position, it has general properties similar to those of diazepam and has been used for the short-term management of sleep disorders. It has a role as a sedative and an anticonvulsant. It is a 1,4-benzodiazepinone and an organochlorine compound.
SMILES: C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC(=C2O)C(=O)O)O)O)O
The molecule is a monohydroxybenzoic acid that is 2-hydroxybenzoic acid in which the hydrogen at position 3 is replaced by a beta-D-xylosyloxy group. It has a role as a plant metabolite. It is a beta-D-xyloside and a monohydroxybenzoic acid. It derives from a 2,3-dihydroxybenzoic acid.
SMILES: C(COC[C@@H](C(=O)O)N)N
The molecule is an L-alpha-amino acid that is L-serine in which the hydroxy group at position 3 is converted to the corresponding 2-aminoethyl ether. An antimetabolic antibiotic obtained from Streptomyces reseoviridofuscus. It has a role as an antimetabolite, an antineoplastic agent, a metabolite and an antimicrobial agent. It is a L-serine derivative and a non-proteinogenic L-alpha-amino acid.
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
The molecule is an allo-bile acid that is 5alpha-cholan-24-oic acid bearing three alpha-hydroxy substituents at position 3, 7 and 12. It has a role as a marine metabolite, a rat metabolite and a human metabolite. It is a C24-steroid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and an allo-bile acid. It is a conjugate acid of an allocholate.
SMILES: C1=CC=C(C=C1)CCCC(=O)[O-]
The molecule is a carboxylic acid anion obtained by the removal of proton from the carboxy group of 4-phenylbutyric acid. It is a conjugate base of a 4-phenylbutyric acid.
SMILES: CC(C)(C)OC(=O)N[C@H](C1=CC(=C(C(=C1)Cl)O)Cl)C(=O)N[C@H](C2=CC(=C(C(=C2)I)O)I)C(=O)OC
The molecule is a dipeptide comprising of phenylglycine derived residues linked by peptide bonds. It is a dipeptide, a dichlorobenzene, an organoiodine compound, a methyl ester, a carbamate ester and a polyphenol.
SMILES: CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl.Cl
The molecule is a hydrochloride resulting from the reaction of equimolar amounts of clomipramine and hydrogen chloride. One of the more sedating tricyclic antidepressants, it is used for the treatment of depression as well as obsessive-compulsive disorder and phobias. It has a role as an antidepressant, a serotonergic antagonist, a serotonergic drug and an anticoronaviral agent. It contains a clomipramine(1+).
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OS(=O)(=O)O)NS(=O)(=O)O)O)COS(=O)(=O)O)O)O)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[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)C(=O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)C(=O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)O)OS(=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)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O
The molecule is a heparin tetradecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-[-GlcNS6S-IdoA2S-]4-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is a heparin tetradecasaccharide, an amino oligosaccharide and an oligosaccharide sulfate.
SMILES: C([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)C(=O)C(=O)[O-]
The molecule is an organophosphate oxoanion that is a trianion arising from deprotonation of the carboxylic acid and phosphate groups of 2-dehydro-3-deoxy-6-phospho-D-gluconic acid. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-dehydro-3-deoxy-6-phospho-D-gluconic acid.
SMILES: [S-2]
The molecule is a divalent inorganic anion obtained by removal of both protons from hydrogen sulfide. It is a conjugate base of a hydrosulfide.
SMILES: C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@H](CCC2=CC=CC=C2)O)C/C=C\\CCCC(=O)O)O
The molecule is a member of the class of prostaglandins Falpha that is latanoprost free acid with a double bond at position 13. It has a role as a metabolite. It derives from a latanoprost free acid.
SMILES: CC(O)(P(=O)(O)O)P(=O)(O)O
The molecule is a 1,1-bis(phosphonic acid) that is (ethane-1,1-diyl)bis(phosphonic acid) having a hydroxy substituent at the 1-position. It inhibits the formation, growth, and dissolution of hydroxyapatite crystals by chemisorption to calcium phosphate surfaces. It has a role as a bone density conservation agent, a chelator and an antineoplastic agent. It is a conjugate acid of an etidronic acid(2-).
SMILES: C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O
The molecule is a triterpenoid saponin that is cucurbitacin I attached to a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. It has been isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a cucurbitacin, a monosaccharide derivative, a triterpenoid saponin and a tertiary alpha-hydroxy ketone. It derives from a cucurbitacin I.
SMILES: C#CC#CC#C/C=C/C=O
The molecule is an enynal that is nonenal with a double bond at position 2 and triple bonds at positions 4, 6, and 8. It has a role as a metabolite.
SMILES: CC(=O)N[C@@H](CCCC[NH3+])C(=O)OC
The molecule is an organic cation that is the conjugate acid of N(alpha)-acetyl-L-lysine methyl ester, obtained by protonation of the side-chain amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It derives from a L-lysinium(1+). It is a conjugate acid of a N(alpha)-acetyl-L-lysine methyl ester.
SMILES: C1CC[NH+](CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)O.[Cl-]
The molecule is the hydrochloride salt of biperiden. A muscarinic antagonist affecting both the central and peripheral nervous systems, it is used in the treatment of all forms of Parkinson's disease. It has a role as a muscarinic antagonist, a parasympatholytic and an antiparkinson drug. It is a hydrochloride, a member of piperidines and a tertiary alcohol. It contains a biperiden.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](C(CCCCCCCCCCCCCC)O)O)O
The molecule is a phytoceramide in which the ceramide fatty acyl group is specified as 2-hydroxyhexacosanoyl. It is a N-acylphytosphingosine and a secondary carboxamide.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
The molecule is a triacyl-sn-glycerol in which the which the acyl groups at positions 1 and 2 are specified as hexadecanoyl, while that at position 3 is specified as octadecanoyl It has a role as a human blood serum metabolite and a Caenorhabditis elegans metabolite. It is a triacylglycerol 50:0 and a triacyl-sn-glycerol.
SMILES: C1=CSC=C1C=O
The molecule is an aldehyde that is thiophene substituted by a formyl group at position 3. It has a role as a metabolite. It is an aldehyde and a member of thiophenes. It derives from a hydride of a thiophene.
SMILES: CC(C)CCCC(C)CCCC(C)CCC(=O)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 multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxopristanoyl-CoA. It has a role as a human metabolite. It is a conjugate base of a 3-oxopristanoyl-CoA.
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(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,11Z,14Z)-3-hydroxyicosadienoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,11Z,14Z)-3-hydroxyicosadienoyl-CoA.
SMILES: C([C@@H]([C@H]([C@@H](C(=O)O)O)O)O)O
The molecule is a xylonic acid. It is a conjugate acid of a L-xylonate. It is an enantiomer of a D-xylonic acid.
SMILES: C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O
The molecule is a C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and elongation of cells in plants. Initially identified in Gibberella fujikuroi it differs from gibberellin A1 in the absence of OH groups at C-2 and C-7 (gibbane numberings). It has a role as a plant metabolite and a mouse metabolite. It is a lactone, a C19-gibberellin and a gibberellin monocarboxylic acid. It is a conjugate acid of a gibberellin A9(1-).