description stringlengths 17 1.11k | canonical_smiles stringlengths 1 253 |
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O-acetylcarnitine is an O-acylcarnitine having acetyl as the acyl substituent. It has a role as a human metabolite. It is functionally related to an acetic acid. It is a conjugate base of an O-acetylcarnitinium. | CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C |
2,3-dihydroxy-2,3-dihydrobenzoic acid is a cyclohexadienecarboxylic acid having the C=C bonds at the 1- and 3-positions, the carboxylic acid at the 1-position and two hydroxy substituents at the 5- and 6-positions. It is a cyclohexadienecarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugat... | C1=CC(C(C(=C1)C(=O)O)O)O |
1-aminopropan-2-ol is any amino alcohol that is propan-2-ol substituted by an amino group at position 1. It has a role as an Escherichia coli metabolite. It is an amino alcohol and a secondary alcohol. | CC(CN)O |
3-amino-2-oxopropyl phosphate is a oxoalkyl phosphate having 3-amino-2-oxopropyl as the oxoalkyl group. It is a conjugate acid of a 3-ammonio-2-oxopropyl phosphate(1-). | C(C(=O)COP(=O)(O)O)N |
1-chloro-2,4-dinitrobenzene is a C-nitro compound that is chlorobenzene carrying a nitro substituent at each of the 2- and 4-positions. It has a role as an epitope, an allergen and a sensitiser. It is a C-nitro compound and a member of monochlorobenzenes. | C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl |
2,3-Dihydroxy-3-methylpentanoate is a hydroxy fatty acid. | CCC(C)(C(C(=O)O)O)O |
1,2-dichloroethane is a member of the class of chloroethanes substituted by two chloro groups at positions 1 and 2. It has a role as a non-polar solvent, a hepatotoxic agent and a mutagen. | C(CCl)Cl |
1,2,3,5-tetrahydroxybenzene is a benzenetetrol. | C1=C(C=C(C(=C1O)O)O)O |
1,2,4-trichlorobenzene is a trichlorobenzene with chloro substituents at positions 1, 2 and 4. | C1=CC(=C(C=C1Cl)Cl)Cl |
1,8-diazacyclotetradecane-2,9-dione is a ketone. | C1CCC(=O)NCCCCCC(=O)NCC1 |
2,3-dihydrodipicolinic acid is a dihydrodipicolinic acid. It is a conjugate acid of a 2,3-dihydrodipicolinate(2-). | C1C=CC(=NC1C(=O)O)C(=O)O |
2,3-dihydroxybenzoic acid is a dihydroxybenzoic acid that is benzoic acid substituted by hydroxy groups at positions 2 and 3. It occurs naturally in Phyllanthus acidus and in the aquatic fern Salvinia molesta. It has a role as a human xenobiotic metabolite and a plant metabolite. It is functionally related to a benzoic... | C1=CC(=C(C(=C1)O)O)C(=O)O |
3-(2,3-dihydroxyphenyl)propanoic acid is a monocarboxylic acid that is propionic acid carrying a 2,3-dihydroxyphenyl substituent at C-3; a microbial metabolite of quinoline. It has a role as a metabolite. It is functionally related to a propionic acid. It is a conjugate acid of a 3-(2,3-dihydroxyphenyl)propanoate. | C1=CC(=C(C(=C1)O)O)CCC(=O)O |
2-Aceto-2-hydroxybutanoate is a hydroxy fatty acid. | CCC(C(=O)C)(C(=O)O)O |
2-acetyllactic acid is a derivative of butyric acid having methyl, hydroxy and oxo substituents at the 2-, 2- and 3-positions respectively. It has a role as a mouse metabolite. It is a 3-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid and a tertiary alpha-hydroxy ketone. It is functionally related to a butyric... | CC(=O)C(C)(C(=O)O)O |
3-oxoalanine is a non-proteinogenic alpha-amino acid that is serine in which the alcoholic hydroxy group has been formally oxidised to the corresponding formyl group. It is a non-proteinogenic alpha-amino acid and an alanine derivative. It is functionally related to a serine. | C(=O)C(C(=O)O)N |
Chloroacetaldehyde is acetaldehyde substituted at C-2 by chlorine. It is functionally related to an acetaldehyde. | C(C=O)Cl |
2-chloroethanol is a chloroethanol carrying a chloro substituent at position 2. It has a role as a xenobiotic metabolite. | C(CCl)O |
(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid is an organochlorine compound and a 5-oxo-2-furylacetic acid. It is a conjugate acid of a (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate. | C1=CC(OC1=O)(CC(=O)O)Cl |
3-isopropylmalic acid is a 2-hydroxydicarboxylic acid and a dicarboxylic fatty acid. It is functionally related to a succinic acid. It is a conjugate acid of a 3-isopropylmalate(2-). | CC(C)C(C(C(=O)O)O)C(=O)O |
2-dehydropantoic acid is an oxo monocarboxylic acid that is 2-oxobutanoic acid in which both of the hydrogens at position 3 are substituted by methyl groups and one of the hydrogens at position 4 is substituted by a hydroxy group. It is an oxo monocarboxylic acid and a hydroxy monocarboxylic acid. It is functionally re... | CC(C)(CO)C(=O)C(=O)O |
2-dehydropantolactone is a tetrahydrofurandione. It is functionally related to a pantoic acid. | CC1(COC(=O)C1=O)C |
2-hydroxyglutaric acid is a 2-hydroxydicarboxylic acid that is glutaric acid in which one hydrogen alpha- to a carboxylic acid group is substituted by a hydroxy group. It has a role as a metabolite and a mouse metabolite. It is a 2-hydroxydicarboxylic acid and a dicarboxylic fatty acid. It is functionally related to a ... | C(CC(=O)O)C(C(=O)O)O |
Hydroxymalonate(2-) is a dicarboxylic acid dianion and a hydroxymalonate. It is functionally related to a malonate(2-). It is a conjugate base of a hydroxymalonate(1-). | C(C(=O)[O-])(C(=O)[O-])O |
Hydroxymalonic acid is a dicarboxylic acid that is malonic acid substituted by a hydroxy group at position 2. It has a role as a plant metabolite. It is a dicarboxylic acid and a dicarboxylic fatty acid. It is functionally related to a malonic acid. It is a conjugate acid of a hydroxymalonate(1-) and a hydroxymalonate. | C(C(=O)O)(C(=O)O)O |
3-methyl-2-oxovaleric acid is a 2-oxo monocarboxylic acid that is valeric acid carrying oxo- and methyl substituents at C-2 and C-3, respectively. An alpha-keto acid analogue and metabolite of isoleucine in man, animals and bacteria. Used as a clinical marker for maple syrup urine disease (MSUD). It has a role as a hum... | CCC(C)C(=O)C(=O)O |
2-oxoglutaramic acid is a 2-oxo monocarboxylic acid. It is functionally related to a glutaramic acid. It is a conjugate acid of a 2-oxoglutaramate. | C(CC(=O)N)C(=O)C(=O)O |
3-methyl-2-oxobutanoic acid is a 2-oxo monocarboxylic acid that is the 2-oxo derivative of isovaleric acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2-oxo monocarboxylic acid and a branched-chain keto acid. It is functionally related to a butyric acid. It is a conjugate aci... | CC(C)C(=O)C(=O)O |
2-Keto-L-gluconate is a hexose. | C(C(C(C(C(=O)C(=O)O)O)O)O)O |
2-oxoglutaric acid is an oxo dicarboxylic acid that consists of glutaric acid bearing an oxo substituent at position 2. It is an intermediate metabolite in Krebs cycle. It has a role as a fundamental metabolite. It is functionally related to a glutaric acid. It is a conjugate acid of a 2-oxoglutarate(1-). | C(CC(=O)O)C(=O)C(=O)O |
2-oxobutanoic acid is a 2-oxo monocarboxylic acid that is the 2-oxo derivative of butanoic acid. It is a 2-oxo monocarboxylic acid and a short-chain fatty acid. It is functionally related to a butyric acid. It is a conjugate acid of a 2-oxobutanoate. | CCC(=O)C(=O)O |
2-phosphoglyceric acid is a monophosphoglyceric acid having the phospho group at the 2-position. It is a monophosphoglyceric acid and a tetronic acid derivative. It is functionally related to a glyceric acid. It is a conjugate acid of a 2-phosphoglycerate(3-). | C(C(C(=O)O)OP(=O)(O)O)O |
2,3-bisphosphoglyceric acid is a bisphosphoglyceric acid that is glyceric acid carrying two phospho substituents at positions 2 and 3. It has a role as a human metabolite. It is a tetronic acid derivative and a bisphosphoglyceric acid. It is functionally related to a glyceric acid. It is a conjugate acid of a 2,3-bisph... | C(C(C(=O)O)OP(=O)(O)O)OP(=O)(O)O |
2,4,5-trichlorocyclohexa-2,5-dien-1-ol is an organochlorine compound and a cyclohexadienol. | C1=C(C(C=C(C1O)Cl)Cl)Cl |
2,4-diaminopentanoic acid is a diamino acid consisting of pentanoic acid having the amino substituents placed in the 2- and 4-positions. It is a diamino acid and a non-proteinogenic alpha-amino acid. It is a conjugate base of a 2,4-diazaniumylpentanoate. It is a conjugate acid of a 2,4-diaminopentanoate. | CC(CC(C(=O)O)N)N |
2,5-dichloro-2,5-cyclohexadiene-1,4-diol is a cyclohexadienediol that is cyclohexa-2,5-diene-1,4-diol in which positions 2 and 5 are substituted by chlorines. It has a role as a bacterial xenobiotic metabolite. It is an organochlorine compound, an organic hydroxy compound and a cyclohexadienediol. | C1=C(C(C=C(C1O)Cl)O)Cl |
2,5-dichlorohydroquinone is a dichlorohydroquinone that is hydroquinone substituted by chloro groups at positions 2 and 5 respectively. It has a role as a bacterial xenobiotic metabolite. | C1=C(C(=CC(=C1Cl)O)Cl)O |
2,5-dichlorophenol is a dichlorophenol with the chloro substituents at positions 2 and 5. It has a role as a human xenobiotic metabolite. | C1=CC(=C(C=C1Cl)O)Cl |
2-hydroxy-6-oxo-2,4-heptadienoic acid is an alpha,beta-unsaturated monocarboxylic acid that is 2,4-heptadienoic acid substituted by hydroxy and oxo groups at positions 2 and 6 respectively. It has a role as a bacterial xenobiotic metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a hydroxy monocarboxylic ... | CC(=O)C=CC=C(C(=O)O)O |
4-methyl-2-oxopentanoic acid is a 2-oxo monocarboxylic acid that is pentanoic acid (valeric acid) substituted with a keto group at C-2 and a methyl group at C-4. A metabolite that has been found to accumulate in maple syrup urine disease. It has a role as a human metabolite and an algal metabolite. It is a 2-oxo monoca... | CC(C)CC(=O)C(=O)O |
2-oxoadipic acid is an oxo dicarboxylic acid that is adipic acid substituted by an oxo group at position 2. It has a role as a mouse metabolite and a human urinary metabolite. It is functionally related to an adipic acid. It is a conjugate acid of a 2-oxoadipate(2-). | C(CC(=O)C(=O)O)CC(=O)O |
3,4-dihydroxybenzoic acid is a dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 4. It has a role as a human xenobiotic metabolite, a plant metabolite, an antineoplastic agent, an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor and an EC 1.14.11.2 (procollagen-proline dioxygenase) inhibit... | C1=CC(=C(C=C1C(=O)O)O)O |
3-aminopropanal is a propanal having an amino substituent at the 3-position It is an omega-aminoaldehyde and a member of propanals. It is a conjugate base of a 3-ammoniopropanal. | C(CN)C=O |
3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is a 3-hydroxy steroid. It has a role as an androgen. | CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C |
2-isopropylmalic acid is a dicarboxylic acid that is malic acid (2-hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by an isopropyl group. It has a role as a metabolite. It is a dicarboxylic acid, a 3-hydroxy carboxylic acid and a 2-hydroxy carboxylic acid. It is functionally related to a succin... | CC(C)C(CC(=O)O)(C(=O)O)O |
3-chloroalanine is a chloroalanine obtained by replacement of one of the methyl hydrogens of alanine by a chloro group. It is a non-proteinogenic alpha-amino acid, an organochlorine compound and a chloroalanine. | C(C(C(=O)O)N)Cl |
3-pyridinecarbonitrile is a nitrile that is pyridine substituted by a cyano group at position 3. It is a nitrile and a member of pyridines. It is functionally related to a pyridine. | C1=CC(=CN=C1)C#N |
4,5-Dihydroxy-3-oxo-1-cyclohexene-1-carboxylic acid is a member of cyclohexenones. | C1C(C(C(=O)C=C1C(=O)O)O)O |
Carnitinium is a quaternary ammonium ion that is the the conjugate acid of carnitine. It has a role as a human metabolite and a mouse metabolite. It is functionally related to a gamma-amino-beta-hydroxybutyric acid. It is a conjugate acid of a carnitine. | C[N+](C)(C)CC(CC(=O)O)O |
3-hydroxyanthranilic acid is an aminobenzoic acid that is benzoic acid substituted at C-2 by an amine group and at C-3 by a hydroxy group. It is an intermediate in the metabolism of the amino acid tryptophan. It has a role as a human metabolite and a mouse metabolite. It is an aminobenzoic acid and a monohydroxybenzoic... | C1=CC(=C(C(=C1)O)N)C(=O)O |
3-hydroxyisobutyric acid is a 4-carbon, branched hydroxy fatty acid and intermediate in the metabolism of valine. It is functionally related to a propionic acid. It is a conjugate acid of a 3-hydroxyisobutyrate. | CC(CO)C(=O)O |
3-hydroxykynurenine is a hydroxykynurenine that is kynurenine substituted by a hydroxy group at position 3. It has a role as a human metabolite. | C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N |
3-(3-hydroxyphenyl)propanoic acid is a monocarboxylic acid that is propionic acid carrying a 3-hydroxyphenyl substituent at C-3. It has a role as a human xenobiotic metabolite and an Escherichia coli metabolite. It is functionally related to a propionic acid. It is a conjugate acid of a 3-(3-hydroxyphenyl)propanoate. | C1=CC(=CC(=C1)O)CCC(=O)O |
3-oxoadipic acid is an oxo dicarboxylic acid consisting of adipic acid having a single oxo group at the 3-position. It has a role as a bacterial xenobiotic metabolite and a human metabolite. It is an oxo dicarboxylic acid and a dicarboxylic fatty acid. It is functionally related to an adipic acid. It is a conjugate aci... | C(CC(=O)O)C(=O)CC(=O)O |
Acetoacetic acid is a 3-oxo monocarboxylic acid that is butyric acid bearing a 3-oxo substituent. It has a role as a metabolite. It is a ketone body and a 3-oxo fatty acid. It is functionally related to a butyric acid. It is a conjugate acid of an acetoacetate. It is a tautomer of a 3-hydroxy-3-butenoic acid. | CC(=O)CC(=O)O |
3-mercaptopyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid substituted by a sulfanyl group at position 3. It has a role as a human metabolite, an Escherichia coli metabolite, a mouse metabolite and an antidote to cyanide poisoning. It is a 2-oxo monocarboxylic acid and a thiol. It is functionally relate... | C(C(=O)C(=O)O)S |
3-hydroxybenzaldehyde is a hydroxybenzaldehyde carrying a hydroxy substituent at position 3. | C1=CC(=CC(=C1)O)C=O |
3-hydroxybenzyl alcohol is a hydroxybenzyl alcohol that is phenol substituted at position C-3 by a hydroxymethyl group. It has a role as a metabolite. It is a member of phenols and a hydroxybenzyl alcohol. | C1=CC(=CC(=C1)O)CO |
5-oxo-4,5-dihydro-2-furylacetic acid is the 4,5-dihydro- derivative of 5-oxo-2-furylacetic acid. It has a role as a bacterial metabolite. It is a conjugate acid of a 5-oxo-4,5-dihydro-2-furylacetate. | C1C=C(OC1=O)CC(=O)O |
3-phosphonooxypyruvic acid is a carboxyalkyl phosphate that is pyruvic acid substituted at position 3 by a 3-phosphonooxy group. It is functionally related to a pyruvic acid. It is a conjugate acid of a 3-phosphonatooxypyruvate(3-). | C(C(=O)C(=O)O)OP(=O)(O)O |
O-phosphoserine is a serine derivative that is serine substituted at the oxygen atom by a phosphono group. It has a role as a human metabolite. It is a non-proteinogenic alpha-amino acid, a serine derivative and an O-phosphoamino acid. It is a conjugate acid of an O-phosphonatooxyserine(2-). | C(C(C(=O)O)N)OP(=O)(O)O |
3-phenylpropionic acid is a monocarboxylic acid that is propionic acid substituted at position 3 by a phenyl group. It has a role as an antifungal agent, a human metabolite and a plant metabolite. It is a monocarboxylic acid and a member of benzenes. It is functionally related to a propionic acid. It is a conjugate aci... | C1=CC=C(C=C1)CCC(=O)O |
3-pyridylacetic acid is a monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids. It has a role as a human xenobiotic metabolite. It is a member of pyridines and a monocarboxylic acid. | C1=CC(=CN=C1)CC(=O)O |
3-sulfinylpyruvic acid is a pyruvic acid compound having a 3-sulfinyl substituent. It has a role as a human metabolite and a mouse metabolite. It is a sulfur-containing carboxylic acid, an organosulfinic acid and a 2-oxo monocarboxylic acid. It is functionally related to a pyruvic acid. It is a conjugate acid of a 3-su... | C(C(=O)C(=O)O)S(=O)O |
N-carbamoyl-beta-alanine is a beta-alanine derivative that is propionic acid bearing a ureido group at position 3. It has a role as a metabolite and a mouse metabolite. It is functionally related to a propionic acid. It is a conjugate acid of a N-carbamoyl-beta-alaninate. | C(CNC(=O)N)C(=O)O |
3-Pyridinebutanoic acid is a member of pyridines. | C1=CC(=CN=C1)CCCC(=O)O |
5-aminoimidazole-4-carboxylic acid is an imidazole-4-carboxylic acid compound having an amino substituent at the 5-position. It is an imidazole-4-carboxylic acid and an aminoimidazole. | C1=NC(=C(N1)C(=O)O)N |
4-aminobutanal is an omega-aminoaldehyde that is butanal in which one of the hydrogens of the terminal methyl group has been replaced by an amino group. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an omega-aminoaldehyde and an aminobutanal. It is a conjugate base of a 4-ammoniobutanal. | C(CC=O)CN |
Gamma-aminobutyric acid 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 is functionally related to a but... | C(CC(=O)O)CN |
4-guanidinobutanamide is a butanamide having a guanidino group at the 4-position. It is a member of guanidines and a member of butanamides. It is a conjugate base of a 4-guanidiniumylbutanamide(1+). | C(CC(=O)N)CN=C(N)N |
4-hydroxy-2-oxopentanoic acid is a 2-oxo monocarboxylic acid and a 4-hydroxy monocarboxylic acid. It has a role as an Escherichia coli metabolite. It is functionally related to a valeric acid. It is a conjugate acid of a 4-hydroxy-2-oxopentanoate. | CC(CC(=O)C(=O)O)O |
P-hydroxybenzyl alcohol is a member of the class of benzyl alcohols that is benzyl alcohol substituted by a hydroxy group at position 4. It has been isolated from Arcangelisia gusanlung. It has a role as a plant metabolite. It is a member of phenols and a member of benzyl alcohols. | C1=CC(=CC=C1CO)O |
4-hydroxybenzaldehyde is a hydroxybenzaldehyde that is benzaldehyde substituted with a hydroxy group at position C-4. It has a role as a plant metabolite, a mouse metabolite and an EC 1.14.17.1 (dopamine beta-monooxygenase) inhibitor. | C1=CC(=CC=C1C=O)O |
4-hydroxyphenylacetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. It has a role as a plant metabolite, a fungal metabolite, a human metabolite and a mouse metabolite. It is a monocarboxylic acid and a member of phenols. It is function... | C1=CC(=CC=C1CC(=O)O)O |
3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid is an imidazol-4-one having a 2-carboxyethyl substituent at the 5-position. It has a role as a mouse metabolite. It is an imidazolone and a monocarboxylic acid. It is a conjugate acid of a 5-(2-carboxylatoethyl)-4-oxo-4,5-dihydro-1H-imidazol-5-ide and a 3-(4-oxo-4,5-... | C1=NC(C(=O)N1)CCC(=O)O |
4-methylpentanal is an alpha-CH2-containing aldehyde. It has a role as a human metabolite and a mouse metabolite. | CC(C)CCC=O |
2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid is a tricarboxylic acid that is the 2-oxo derivative of homocitric acid. It is functionally related to a homocitric acid. It is a conjugate acid of a 2-hydroxy-4-oxobutane-1,2,4-tricarboxylate. | C(C(=O)C(=O)O)C(CC(=O)O)(C(=O)O)O |
4-trimethylammoniobutanal is a member of butanals. It has a role as a mouse metabolite and a human metabolite. | C[N+](C)(C)CCCC=O |
4-(trimethylammonio)butanoic acid is a quaternary ammonium ion that is the conjugate acid of 4-(trimethylammonio)butanoate. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 4-(trimethylammonio)butanoate. | C[N+](C)(C)CCCC(=O)O |
4-hydroxybenzoic acid is a monohydroxybenzoic acid that is benzoic acid carrying a hydroxy substituent at C-4 of the benzene ring. It has a role as a plant metabolite and an algal metabolite. It is a conjugate acid of a 4-hydroxybenzoate. | C1=CC(=CC=C1C(=O)O)O |
5-aminolevulinic acid is the simplest delta-amino acid in which the hydrogens at the gamma position are replaced by an oxo group. It is metabolised to protoporphyrin IX, a photoactive compound which accumulates in the skin. Used (in the form of the hydrochloride salt)in combination with blue light illumination for the ... | C(CC(=O)O)C(=O)CN |
5-aminopentanoic acid is a delta-amino acid comprising pentanoic acid with an amino substituent at C-5; a methylene homologue of gamma-aminobutyric acid (GABA) that is a weak GABA agonist. It has a role as a human metabolite. It is a delta-amino acid and an omega-amino fatty acid. It is functionally related to a valeri... | C(CCN)CC(=O)O |
27-Deoxy-5alpha-cyprinol is a bile acid. | CC(CCCC(C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)CO |
5-hydroxytryptophan is a tryptophan derivative that is tryptophan substituted by a hydroxy group at position 5. It has a role as a human metabolite and a neurotransmitter. | C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N |
Beta-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio- is a nucleobase-containing molecular entity. | CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O |
5-ureidoimidazole-4-carboxylic acid is an imidazole-4-carboxylic acid compound having a ureido substituent at the 5-position. It is an imidazole-4-carboxylic acid and a member of ureas. | C1=NC(=C(N1)C(=O)O)NC(=O)N |
5,6,7,8-tetrahydropteridine is a member of pteridines. It has a role as an Escherichia coli metabolite and a cofactor. | C1CNC2=NC=NC=C2N1 |
5-Keto-D-gluconate is a carbonyl compound. | C(C(=O)C(C(C(C(=O)O)O)O)O)O |
6,7-dihydropteridine is a member of 6,7-dihydropteridines. | C1CN=C2C(=N1)C=NC=N2 |
8-amino-7-oxononanoic acid is the 8-amino-7-oxo derivative of nonanoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a 7-oxo monocarboxylic acid and an amino acid. It is functionally related to a nonanoic acid. It is a conjugate acid of an 8-amino-7-oxononanoate. It is a tautomer of an 8-amino-7-o... | CC(C(=O)CCCCCC(=O)O)N |
Ethylene glycol is a 1,2-glycol compound produced via reaction of ethylene oxide with water. It has a role as a metabolite, a toxin, a solvent and a mouse metabolite. It is a glycol and an ethanediol. | C(CO)O |
Acetate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of acetic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an acetic acid. | CC(=O)[O-] |
Acetic acid is a simple monocarboxylic acid containing two carbons. It has a role as a protic solvent, a food acidity regulator, an antimicrobial food preservative and a Daphnia magna metabolite. It is a conjugate acid of an acetate. | CC(=O)O |
Acetaldehyde is the aldehyde formed from acetic acid by reduction of the carboxy group. It is the most abundant carcinogen in tobacco smoke. It has a role as a human metabolite, an EC 3.5.1.4 (amidase) inhibitor, a carcinogenic agent, a mutagen, a teratogenic agent, an oxidising agent, an electron acceptor, a Saccharom... | CC=O |
Acetamide 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. | CC(=O)N |
Acetoin is a methyl ketone that is butan-2-one substituted by a hydroxy group at position 3. It has a role as a metabolite. It is a methyl ketone and a secondary alpha-hydroxy ketone. | CC(C(=O)C)O |
Acetone is a methyl ketone that consists of propane bearing an oxo group at C2. It has a role as a polar aprotic solvent, a human metabolite and an EC 3.5.1.4 (amidase) inhibitor. It is a methyl ketone, a ketone body, a volatile organic compound and a member of propanones. | CC(=O)C |
Acetyl-Glu is a glutamic acid derivative. | CC(=O)NC(CCC(=O)O)C(=O)O |
Acetyl dihydrogen phosphate is an acyl monophosphate in which the acyl group specified is acetyl. It has a role as an Escherichia coli metabolite, a human metabolite and a mouse metabolite. It is a conjugate acid of an acetyl phosphate(1-). | CC(=O)OP(=O)(O)O |
Acetylcholine is actylcholine is an ester of acetic acid and choline, which acts as a neurotransmitter. It has a role as a vasodilator agent, a muscarinic agonist, a hormone, a human metabolite, a mouse metabolite and a neurotransmitter. It is an acetate ester and an acylcholine. | CC(=O)OCC[N+](C)(C)C |
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