ChemTEB Bitext Mining Datasets
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Chemical Bitext Mining Datasets for Evaluating Text Embedding Models
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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 conjugate acid of a 2,3-dihydroxy-2,3-dihydrobenzoate. | 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 acid. It is a conjugate acid of a 2,3-dihydroxybenzoate. | 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 acid. It is a conjugate acid of a 2-acetyllactate. | 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 related to a pantoic acid. It is a conjugate acid of a 2-dehydropantoate. | 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 glutaric acid. It is a conjugate acid of a 2-hydroxyglutarate(1-) and a 2-hydroxyglutarate. | 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 human metabolite. It is a 2-oxo monocarboxylic acid and a branched-chain keto acid. It is functionally related to a valeric acid. It is a conjugate acid of a 3-methyl-2-oxovalerate. | 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 acid of a 3-methyl-2-oxobutanoate. It is a tautomer of a 2-hydroxy-3-methyl-2-butenoic acid. | 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-bisphosphoglycerate. | 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 acid, an oxo monocarboxylic acid and an enone. It is a conjugate acid of a 2-hydroxy-6-oxo-2,4-heptadienoate. | 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 monocarboxylic acid and a branched-chain keto acid. It is functionally related to a valeric acid. It is a conjugate acid of a 4-methyl-2-oxopentanoate. | 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) inhibitor. It is a member of catechols and a dihydroxybenzoic acid. It is functionally related to a benzoic acid. It is a conjugate acid of a 3,4-dihydroxybenzoate. | 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 succinic acid. It is a conjugate acid of a 2-isopropylmalate(2-) and a 2-isopropylmalate. | 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 acid. It is functionally related to an anthranilic acid. It is a conjugate acid of a 3-hydroxyanthranilate. It is a tautomer of a 2,3-dihydro-3-oxoanthranilic acid. | 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 acid of a 3-oxoadipate(2-). | 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 related to a pyruvic acid. It is a conjugate acid of a 3-mercaptopyruvate. | 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 acid of a 3-phenylpropionate. | 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-sulfinatopyruvate(2-). | 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 butyric acid. It is a conjugate acid of a gamma-aminobutyrate. It is a tautomer of a gamma-aminobutyric acid zwitterion. | 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 functionally related to an acetic acid. It is a conjugate acid of a 4-hydroxyphenylacetate. | 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-dihydro-1H-imidazol-5-yl)propanoate(1-). | 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 treatment of minimally to moderately thick actinic keratosis of the face or scalp. It has a role as a photosensitizing agent, an antineoplastic agent, a dermatologic drug, a prodrug, a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a delta-amino acid and a 4-oxo monocarboxylic acid. It is functionally related to a 4-oxopentanoic acid. It is a conjugate base of a 5-ammoniolevulinic acid. It is a conjugate acid of a 5-aminolevulinate. It is a tautomer of a 5-ammoniolevulinate. | 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 valeric acid. It is a conjugate acid of a 5-aminopentanoate. It is a tautomer of a 5-aminopentanoic acid zwitterion. | 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-oxononanoic acid zwitterion. | 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 Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. | 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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PubChem Canonical SMILES and Descriptions Bitext Mining
This dataset contains two separate lists: one of canonical SMILES strings and the other of corresponding entity descriptions, both sourced from PubChem (ChEBI source). The task is to identify matching pairs between the SMILES strings and the descriptions, where each SMILES string from the first list should be aligned with its corresponding description from the second list. The dataset is intended for bitext mining tasks, where the goal is to correctly retrieve the matching description for each chemical entity represented by its SMILES string, providing a valuable resource for chemical entity alignment and retrieval tasks.
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