description
stringlengths 17
1.11k
| canonical_smiles
stringlengths 1
253
|
|---|---|
Parathion is an organic thiophosphate, a C-nitro compound and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, an agrochemical, an avicide and a mouse metabolite. It is functionally related to a 4-nitrophenol. | CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-] |
Pentachlorophenol is a chlorophenol that is phenol substituted by 5 chloro groups. It has a role as a human xenobiotic metabolite. It is an organochlorine pesticide, a member of pentachlorobenzenes, an aromatic fungicide and a chlorophenol. It is functionally related to a pentachlorobenzene. It is a conjugate acid of a pentachlorophenolate. | C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O |
Pentofuranose is the furanose form of any pentose. | C(C1C(C(C(O1)O)O)O)O |
Phenylalanine is an aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid and an aromatic amino acid. It contains a benzyl group. It is a conjugate base of a phenylalaninium. It is a conjugate acid of a phenylalaninate. | C1=CC=C(C=C1)CC(C(=O)O)N |
Phenanthrene is a polycyclic aromatic hydrocarbon composed of three fused benzene rings which takes its name from the two terms 'phenyl' and 'anthracene.' It has a role as an environmental contaminant and a mouse metabolite. It is an ortho-fused polycyclic arene, an ortho-fused tricyclic hydrocarbon and a member of phenanthrenes. | C1=CC=C2C(=C1)C=CC3=CC=CC=C32 |
Phenol is an organic hydroxy compound that consists of benzene bearing a single hydroxy substituent. The parent of the class of phenols. It has a role as a disinfectant, an antiseptic drug, a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a phenolate. | C1=CC=C(C=C1)O |
Keto-phenylpyruvic acid is a 2-oxo monocarboxylic acid that is 3-phenylpropanoic acid substituted by an oxo group at position 2. It is an intermediate metabolite in the phenylalanine pathway. It has a role as a fundamental metabolite, a chromogenic compound and an EC 6.4.1.1 (pyruvate carboxylase) inhibitor. It is functionally related to a pyruvic acid. It is a conjugate acid of a keto-phenylpyruvate. It is a tautomer of an enol-phenylpyruvic acid. | C1=CC=C(C=C1)CC(=O)C(=O)O |
Phenylacetaldehyde is an aldehyde that consists of acetaldehyde bearing a methyl substituent; the parent member of the phenylacetaldehyde class of compounds. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an alpha-CH2-containing aldehyde and a member of phenylacetaldehydes. | C1=CC=C(C=C1)CC=O |
Phenylacetic acid is a monocarboxylic acid that is toluene in which one of the hydrogens of the methyl group has been replaced by a carboxy group. It has a role as a toxin, a human metabolite, an Escherichia coli metabolite, a plant metabolite, a Saccharomyces cerevisiae metabolite, an EC 6.4.1.1 (pyruvate carboxylase) inhibitor, an Aspergillus metabolite, a plant growth retardant, an allergen and an auxin. It is a monocarboxylic acid, a member of benzenes and a member of phenylacetic acids. It is functionally related to an acetic acid. It is a conjugate acid of a phenylacetate. | C1=CC=C(C=C1)CC(=O)O |
Phenylethanolamine is the simplest member of the class of phenylethanolamines that is 2-aminoethanol bearing a phenyl substituent at the 1-position. The parent of the phenylethanolamine class. It has a role as a human metabolite. It is a conjugate base of a phenylethanolaminium. | C1=CC=C(C=C1)C(CN)O |
2-phenylethylamine is a phenylethylamine having the phenyl substituent at the 2-position. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a phenylethylamine, an aralkylamine and an alkaloid. It is a conjugate base of a 2-phenylethanaminium. | C1=CC=C(C=C1)CCN |
Dihydrogenphosphate is a monovalent inorganic anion that consists of phosphoric acid in which one of the three OH groups has been deprotonated. It is a monovalent inorganic anion and a phosphate ion. It is a conjugate base of a phosphoric acid. It is a conjugate acid of a hydrogenphosphate. | OP(=O)(O)[O-] |
Phosphoric acid is a phosphorus oxoacid that consists of one oxo and three hydroxy groups joined covalently to a central phosphorus atom. It has a role as a solvent, a human metabolite, an algal metabolite, a fertilizer and a NMR chemical shift reference compound. It is a conjugate acid of a dihydrogenphosphate and a phosphate ion. | OP(=O)(O)O |
Phosphoenolpyruvic acid is a monocarboxylic acid that is acrylic acid substituted by a phosphonooxy group at position 2. It is a metabolic intermediate in pathways like glycolysis and gluconeogenesis. It has a role as a fundamental metabolite. It is a monocarboxylic acid and a carboxyalkyl phosphate. It is functionally related to an acrylic acid. It is a conjugate acid of a phosphonatoenolpyruvate and a phosphoenolpyruvate. | C=C(C(=O)O)OP(=O)(O)O |
5-Phosphoribosyl-4-carboxy-5-aminoimidazole is a phospho sugar. | C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)O |
Phosphocholine is the phosphate of choline; and the parent compound of the phosphocholine family. It has a role as an epitope, a hapten, a human metabolite, a mouse metabolite and an allergen. It is a conjugate acid of a choline phosphate(1-). | C[N+](C)(C)CCOP(=O)(O)O |
O-phosphoethanolamine is the ethanolamine mono-ester of phosphoric acid, and a metabolite of phospholipid metabolism. This phosphomonoester shows strong structural similarity to the inhibitory neurotransmitter GABA, and is decreased in post-mortem Alzheimer's disease brain. It has a role as a human metabolite, an algal metabolite and a mouse metabolite. It is a phosphoethanolamine and a primary amino compound. It is a conjugate acid of an O-phosphonatoethanaminium(1-). | C(COP(=O)(O)O)N |
O-phosphonothreonine is an alpha-amino acid. | CC(C(C(=O)O)N)OP(=O)(O)O |
Phthalic acid is a benzenedicarboxylic acid cosisting of two carboxy groups at ortho positions. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a phthalate(1-). | C1=CC=C(C(=C1)C(=O)O)C(=O)O |
Picolinic acid is a pyridinemonocarboxylic acid in which the carboxy group is located at position 2. It is an intermediate in the metabolism of tryptophan. It has a role as a MALDI matrix material and a human metabolite. It is a conjugate acid of a picolinate. | C1=CC=NC(=C1)C(=O)O |
Porphobilinogen is a dicarboxylic acid that is pyrole bearing aminomethyl, carboxymethyl and 2-carboxyethyl substituents at positions 2, 3 and 4 respectively. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of pyrroles, a dicarboxylic acid and an aralkylamino compound. It is a conjugate acid of a porphobilinogen(1-). | C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O |
Diphosphoric acid is an acyclic phosphorus acid anhydride obtained by condensation of two molecules of phosphoric acid. It has a role as an Escherichia coli metabolite. It is a phosphorus oxoacid and an acyclic phosphorus acid anhydride. It is a conjugate acid of a diphosphate(1-). | OP(=O)(O)OP(=O)(O)O |
Pyrroloquinoline quinone is a pyrroloquinoline having oxo groups at the 4- and 5-positions and carboxy groups at the 2-, 7- and 9-positions. It has a role as a water-soluble vitamin (role), a cofactor, an antioxidant and an anti-inflammatory agent. It is a member of orthoquinones, a tricarboxylic acid and a pyrroloquinoline cofactor. It is a conjugate acid of a pyrroloquinoline quinone(3-). | C1=C(C2=C(C(=O)C(=O)C3=C2NC(=C3)C(=O)O)N=C1C(=O)O)C(=O)O |
Prephenic acid is an oxo dicarboxylic acid that consists of 4-hydroxycyclohexa-2,5-diene-1-carboxylic acid substituted by a 2-carboxy-2-oxoethyl group at position 1. It has a role as a plant metabolite and an Escherichia coli metabolite. It is a conjugate acid of a prephenate(2-) and a (1s,4s)-prephenate(2-). | C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O |
5-hydroxylysine is a hydroxylysine that is lysine substituted by a hydroxy group at position 5. It is a conjugate base of a 5-hydroxylysinium. It is a conjugate acid of a 5-hydroxylysinate. | C(CC(C(=O)O)N)C(CN)O |
Propane-1,2-diol is the simplest member of the class of propane-1,2-diols, consisting of propane in which a hydrogen at position 1 and a hydrogen at position 2 are substituted by hydroxy groups. A colourless, viscous, hygroscopic, low-melting (-59###) and high-boiling (188###) liquid with low toxicity, it is used as a solvent, emulsifying agent, and antifreeze. It has a role as a protic solvent, an allergen, a human xenobiotic metabolite and a mouse metabolite. It is a member of propane-1,2-diols and a glycol. | CC(CO)O |
Propan-1-ol is the parent member of the class of propan-1-ols that is propane in which a hydrogen of one of the methyl groups is replaced by a hydroxy group. It has a role as a protic solvent and a metabolite. It is a short-chain primary fatty alcohol and a member of propan-1-ols. | CCCO |
Propionic acid is a short-chain saturated fatty acid comprising ethane attached to the carbon of a carboxy group. It has a role as an antifungal drug. It is a short-chain fatty acid and a saturated fatty acid. It is a conjugate acid of a propionate. | CCC(=O)O |
Propanoyl phosphate is the phosphate ester of propanoic acid. It has a role as an Escherichia coli metabolite. It is functionally related to a propionic acid. It is a conjugate acid of a propanoyl phosphate(2-). | CCC(=O)OP(=O)(O)O |
Hydron is the general name for the hydrogen nucleus, to be used without regard to the hydrogen nuclear mass (either for hydrogen in its natural abundance or where it is not desired to distinguish between the isotopes). It is a member of atomic nucleus, a monoatomic hydrogen, a monoatomic monocation and a monovalent inorganic cation. | [H+] |
5-phospho-d-ribose 1-diphosphate is a phospho sugar. | C(C1C(C(C(O1)OP(=O)(O)OP(=O)(O)O)O)O)OP(=O)(O)O |
Pteridine is a mancude organic heterobicyclic parent, an azaarene, an ortho-fused heteroarene and a member of pteridines. | C1=CN=C2C(=N1)C=NC=N2 |
7H-purine is the 7H-tautomer of purine. It is a tautomer of a 1H-purine, a 3H-purine and a 9H-purine. | C1=C2C(=NC=N1)N=CN2 |
Putrescine is a four-carbon alkane-alpha,omega-diamine. It is obtained by the breakdown of amino acids and is responsible for the foul odour of putrefying flesh. It has a role as a fundamental metabolite and an antioxidant. It is a conjugate base of a 1,4-butanediammonium. | C(CCN)CN |
Pyrazinecarboxamide is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of pyrazinoic acid (pyrazine-2-carboxylic acid) with ammonia. A prodrug for pyrazinoic acid, pyrazinecarboxamide is used as part of multidrug regimens for the treatment of tuberculosis. It has a role as an antitubercular agent and a prodrug. It is a member of pyrazines, a N-acylammonia and a monocarboxylic acid amide. | C1=CN=C(C=N1)C(=O)N |
Pyrazine-2-carboxylic acid is the parent compound of the class of pyrazinecarboxylic acids, that is pyrazine bearing a single carboxy substituent. The active metabolite of the antitubercular drug pyrazinamide. It has a role as a drug metabolite and an antitubercular agent. It is a conjugate acid of a pyrazine-2-carboxylate. | C1=CN=C(C=N1)C(=O)O |
1H-pyrazole is the 1H-tautomer of pyrazole. It is a conjugate base of a pyrazolium. It is a conjugate acid of a pyrazol-1-ide. It is a tautomer of a 3H-pyrazole and a 4H-pyrazole. | C1=CNN=C1 |
Pyridine is an azaarene comprising a benzene core in which one -CH group is replaced by a nitrogen atom. It is the parent compound of the class pyridines. It has a role as an environmental contaminant and a NMR chemical shift reference compound. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene, an azaarene and a member of pyridines. | C1=CC=NC=C1 |
Pyridoxal is a pyridinecarbaldehyde that is pyridine-4-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 5 respectively. The 4-carboxyaldehyde form of vitamin B6, it is converted into pyridoxal phosphate, a coenzyme for the synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid. It has a role as a cofactor, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a vitamin B6, a pyridinecarbaldehyde, a member of methylpyridines, a monohydroxypyridine and a hydroxymethylpyridine. It is a conjugate base of a pyridoxal(1+). | CC1=NC=C(C(=C1O)C=O)CO |
Pyridoxal 5'-phosphate is the monophosphate ester obtained by condensation of phosphoric acid with the primary hydroxy group of pyridoxal. It has a role as a coenzyme, a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a mouse metabolite, an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor and a cofactor. It is a vitamin B6 phosphate, a member of methylpyridines, a monohydroxypyridine and a pyridinecarbaldehyde. It is functionally related to a pyridoxal. It is a conjugate acid of a pyridoxal 5'-phosphate(2-). | CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O |
Pyridoxamine is a monohydroxypyridine that is pyridine substituted by a hydroxy group at position 3, an aminomethyl group at position 4, a hydroxymethyl group at position 5 and a methyl group at position 2. The 4-aminomethyl form of vitamin B6, it is used (in the form of the hydrochloride salt) for treatment of diabetic nephropathy. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a plant metabolite, a mouse metabolite, an iron chelator and a nephroprotective agent. It is a hydroxymethylpyridine, a monohydroxypyridine, an aminoalkylpyridine and a vitamin B6. It is a conjugate base of a pyridoxaminium(1+). | CC1=NC=C(C(=C1O)CN)CO |
Pyridoxamine 5'-phosphate is a vitamin B6 phosphate that is the phosphoric ester derivative of pyridoxamine. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a vitamin B6 phosphate, an aminoalkylpyridine, a monohydroxypyridine and a member of methylpyridines. It is functionally related to a pyridoxamine. It is a conjugate acid of a pyridoxamine 5'-phosphate(1-). | CC1=NC=C(C(=C1O)CN)COP(=O)(O)O |
Pyridoxine is a hydroxymethylpyridine with hydroxymethyl groups at positions 4 and 5, a hydroxy group at position 3 and a methyl group at position 2. The 4-methanol form of vitamin B6, it is converted intoto pyridoxal phosphate which is a coenzyme for synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid. It has a role as a cofactor, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a monohydroxypyridine, a vitamin B6, a member of methylpyridines and a hydroxymethylpyridine. | CC1=NC=C(C(=C1O)CO)CO |
Pyridoxine 5'-phosphate is a vitamin B6 phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is functionally related to a pyridoxine. It is a conjugate acid of a pyridoxine 5'-phosphate(2-). | CC1=NC=C(C(=C1O)CO)COP(=O)(O)O |
Pyrogallol is a benzenetriol carrying hydroxy groups at positions 1, 2 and 3. It has a role as a plant metabolite. It is a phenolic donor and a benzenetriol. | C1=CC(=C(C(=C1)O)O)O |
Diphosphate(1-) is a monovalent inorganic anion obtained by deprotonation of one of the phosphate OH groups in diphosphoric acid. It is a diphosphate ion and a monovalent inorganic anion. It is a conjugate base of a diphosphoric acid. It is a conjugate acid of a diphosphate(2-). | OP(=O)(O)OP(=O)(O)[O-] |
1-pyrroline-3-hydroxy-5-carboxylic acid is a 1-pyrrolinecarboxylic acid. It is a conjugate acid of a 1-pyrroline-3-hydroxy-5-carboxylate. | C1C(C=NC1C(=O)O)O |
Pyruvic acid is a 2-oxo monocarboxylic acid that is the 2-keto derivative of propionic acid. It is a metabolite obtained during glycolysis. It has a role as a fundamental metabolite and a cofactor. It is functionally related to a propionic acid. It is a conjugate acid of a pyruvate. | CC(=O)C(=O)O |
Phosphate(3-) is a phosphate ion that is the conjugate base of hydrogenphosphate. It is a phosphate ion and a trivalent inorganic anion. It is a conjugate base of a hydrogenphosphate. | [O-]P(=O)([O-])[O-] |
1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid is a quinic acid. | C1C(C(C(CC1(C(=O)O)O)O)O)O |
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxy-4-quinolinyl)methanol is a cinchona alkaloid. | COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O |
Quinolinic acid is a pyridinedicarboxylic acid that is pyridine substituted by carboxy groups at positions 2 and 3. It is a metabolite of tryptophan. It has a role as a NMDA receptor agonist, a human metabolite, a mouse metabolite and an Escherichia coli metabolite. It is a conjugate acid of a quinolinate(1-) and a quinolinate. | C1=CC(=C(N=C1)C(=O)O)C(=O)O |
Dimethyl sulfide is a methyl sulfide in which the sulfur atom is substituted by two methyl groups. It is produced naturally by some marine algae. It has a role as a bacterial xenobiotic metabolite, a marine metabolite, an EC 3.5.1.4 (amidase) inhibitor, an algal metabolite and an Escherichia coli metabolite. | CSC |
Retinal is an enal that consists of 3,7-dimethyl-9-nona-2,4,6,8-tetraenal (double bond geometry unspecified) carrying a 2,6,6-trimethylcyclohex-1-en-1-yl group at the 9-position. It has a role as a human metabolite. It is a member of retinals and an enal. | CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C |
Retinol is a retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraen-1-ol substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified). It has a role as a human metabolite. It is a primary allylic alcohol and a retinoid. | CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C |
S(6)-acetyldihydrolipoamide is a S-substituted dihydrolipoamide. It has a role as a human metabolite. | CC(=O)SC(CCCCC(=O)N)CCS |
S-(5'-Adenosyl)-L-methionine (SAM) is a nucleobase-containing molecular entity. | C[S+](CCC(C(=O)O)N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O |
Citramalic acid is a 2-hydroxydicarboxylic acid that is malic acid (hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by a methyl group. It has a role as a human metabolite, a plant metabolite and an algal metabolite. It is a 2-hydroxydicarboxylic acid, a 3-hydroxy carboxylic acid and a dicarboxylic fatty acid. It is functionally related to a succinic acid. It is a conjugate acid of a citramalate(2-). | CC(CC(=O)O)(C(=O)O)O |
Thiosulfate(2-) is a divalent inorganic anion obtained by removal of both protons from thiosulfuric acid. It has a role as a human metabolite. It is a sulfur oxoanion, a sulfur oxide and a divalent inorganic anion. It is a conjugate base of a thiosulfate(1-). | [O-]S(=O)(=S)[O-] |
Dithionite(2-) is a sulfur oxide and a sulfur oxoanion. It is a conjugate base of a dithionite(1-). | [O-]S(=O)S(=O)[O-] |
Sarcosine is a N-alkylglycine that is the N-methyl derivative of glycine. It is an intermediate in the metabolic pathway of glycine. It has a role as a glycine transporter 1 inhibitor, a glycine receptor agonist, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a N-alkylglycine, a N-methyl-amino acid and a member of N-methylglycines. It is a conjugate base of a sarcosinium. It is a conjugate acid of a sarcosinate. It is a tautomer of a sarcosine zwitterion. | CNCC(=O)O |
Selenic acid is a selenium oxoacid. It is a conjugate acid of a hydrogenselenate. | O[Se](=O)(=O)O |
Selenite(2-) is a selenium oxoanion. It is a conjugate base of a hydrogenselenite. | [O-][Se](=O)[O-] |
Selenous acid is a selenium oxoacid. It is a conjugate acid of a hydrogenselenite. | O[Se](=O)O |
Selenophosphoric acid is a phosphoric acid derivative. It is a conjugate acid of a hydrogenselenophosphate. | OP(=[Se])(O)O |
3,4,5-trihydroxy-1-cyclohexene-1-carboxylic acid is a cyclohexenecarboxylic acid that is 1-cyclohexene-1-carboxylic acid carrying three hydroxy substituents at positions 3, 4 and 5. It has a role as a bacterial metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a cyclohexenecarboxylic acid and a hydroxy monocarboxylic acid. | C1C(C(C(C=C1C(=O)O)O)O)O |
Sulfite is a sulfur oxoanion that is the conjugate base of hydrogen sulfite (H2SO3). It is a sulfur oxoanion, a sulfur oxide and a divalent inorganic anion. It is a conjugate base of a hydrogensulfite. | [O-]S(=O)[O-] |
Sulfurous acid is a sulfur oxoacid. It is a conjugate acid of a hydrogensulfite. It is a tautomer of a sulfonic acid. | OS(=O)O |
Sorbose is a ketohexose often involved in the commercial production of vitamin C. It has been found to occur naturally in grapes. It has a role as a plant metabolite. | C(C(C(C(C(=O)CO)O)O)O)O |
Spermidine is a triamine that is the 1,5,10-triaza derivative of decane. It has a role as a fundamental metabolite, a geroprotector and an autophagy inducer. It is a triamine and a polyazaalkane. It is a conjugate base of a spermidine(3+). | C(CCNCCCN)CN |
Spermine is a polyazaalkane that is tetradecane in which the carbons at positions 1, 5, 10 and 14 are replaced by nitrogens. Spermine has broad actions on cellular metabolism. It has a role as an antioxidant, an immunosuppressive agent and a fundamental metabolite. It is a polyazaalkane and a tetramine. It is a conjugate base of a spermine(4+). | C(CCNCCCN)CNCCCN |
Sterone-ring is a steroid. | C1CCC2C(C1)CCC3C2CCC4C3CCC4 |
Succinic acid is an alpha,omega-dicarboxylic acid resulting from the formal oxidation of each of the terminal methyl groups of butane to the corresponding carboxy group. It is an intermediate metabolite in the citric acid cycle. It has a role as a nutraceutical, a radiation protective agent, an anti-ulcer drug, a micronutrient and a fundamental metabolite. It is an alpha,omega-dicarboxylic acid and a C4-dicarboxylic acid. It is a conjugate acid of a succinate(1-). | C(CC(=O)O)C(=O)O |
Succinic semialdehyde is an aldehydic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 4-oxobutanoate. | C(CC(=O)O)C=O |
2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is a glycoside. | C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O |
Sulfate is a sulfur oxoanion obtained by deprotonation of both OH groups of sulfuric acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a sulfur oxoanion, a sulfur oxide, an inorganic anion and a divalent inorganic anion. It is a conjugate base of a hydrogensulfate. | [O-]S(=O)(=O)[O-] |
Sulfuric acid is a sulfur oxoacid that consists of two oxo and two hydroxy groups joined covalently to a central sulfur atom. It has a role as a catalyst. It is a conjugate acid of a hydrogensulfate. | OS(=O)(=O)O |
Sulfur dioxide is a sulfur oxide. It has a role as a food bleaching agent, a refrigerant and an Escherichia coli metabolite. | O=S=O |
2-hydroxy-3-oxopropanoic acid is a 3-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid and an aldehyde. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is functionally related to a propionic acid. It is a conjugate acid of a 2-hydroxy-3-oxopropanoate. | C(=O)C(C(=O)O)O |
Taurine is an amino sulfonic acid that is the 2-amino derivative of ethanesulfonic acid. It is a naturally occurring amino acid derived from methionine and cysteine metabolism. An abundant component of fish- and meat-based foods, it has been used as an oral supplement in the treatment of disorders such as cystic fibrosis and hypertension. It has a role as a human metabolite, an antioxidant, a mouse metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a glycine receptor agonist, a nutrient and a radical scavenger. It is a conjugate acid of a 2-aminoethanesulfonate. It is a tautomer of a taurine zwitterion. | C(CS(=O)(=O)O)N |
Tetrahydrothiophene is a saturated organic heteromonocyclic parent and a member of tetrahydrothiophenes. | C1CCSC1 |
Tetrahydrothiophene 1-oxide is a member of tetrahydrothiophenes. | C1CCS(=O)C1 |
Thiamine(1+) is a primary alcohol that is 1,3-thiazol-3-ium substituted by (4-amino-2-methylpyrimidin-5-yl)methyl, methyl and 2-hydroxyethyl groups at positions 3, 4 and 5, respectively. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a primary alcohol and a vitamin B1. It is a conjugate base of a thiamine(2+). | CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO |
Thiamine(1+) monophosphate is a thiamine phosphate that is thiamin(1+) in which the hydroxy group is replaced by a phosphate group. It has a role as a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite, an Arabidopsis thaliana metabolite and a mammalian metabolite. It is a vitamin B1 and a thiamine phosphate. It is a conjugate acid of a thiamine(1+) monophosphate(1-). | CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O |
Thiamine(1+) diphosphate is a thiamine phosphate that is thiamine(1+) in which the hydroxy group has been replaced by a diphosphate group. It is the active form of vitamin B1 and an essential cofactor for enzymes in key metabolic pathways. It has a role as a fundamental metabolite and a cofactor. It is a vitamin B1 and a thiamine phosphate. It is a conjugate acid of a thiamine(1+) diphosphate(1-). | CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O |
Thioglycolic acid is a sulfur-containing carboxylic acid. It is a conjugate acid of a thioglycolate(1-). | C(C(=O)O)S |
1-(2-Deoxypentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione is a pyrimidine 2'-deoxyribonucleoside. | CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O |
Thymine is a pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine nucleobase and a pyrimidone. | CC1=CNC(=O)NC1=O |
5-(2-hydroxyethyl)-4-methylthiazole is a 1,3-thiazole that is thiazole substituted by a methyl group at position 4 and a 2-hydroxyethyl group at position 5. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite. It is a primary alcohol and a member of 1,3-thiazoles. It is functionally related to a 5-(2-hydroxyethyl)-1,3-thiazole. It derives from a hydride of a thiazole. | CC1=C(SC=N1)CCO |
4-methyl-5-(2-phosphonooxyethyl)thiazole is a monoalkyl phosphate and a member of 1,3-thiazoles. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 4-methyl-5-(2-phosphonatooxyethyl)thiazole(2-). | CC1=C(SC=N1)CCOP(=O)(O)O |
[3-Hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is a pyrimidine 2'-deoxyribonucleoside monophosphate. | CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O |
Toluene is the simplest member of the class toluenes consisting of a benzene core which bears a single methyl substituent. It has a role as a non-polar solvent, a cholinergic antagonist, a neurotoxin and a fuel additive. It is a methylbenzene, a volatile organic compound and a member of toluenes. | CC1=CC=CC=C1 |
6-o-Phosphonohexopyranosyl hexopyranoside is a disaccharide phosphate. | C(C1C(C(C(C(O1)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O)O)O)O)O |
Trimethylamine N-oxide is a tertiary amine oxide resulting from the oxidation of the amino group of trimethylamine. It has a role as an osmolyte, a metabolite and an Escherichia coli metabolite. It is functionally related to a trimethylamine. It is a conjugate base of a hydroxytrimethylaminium. | C[N+](C)(C)[O-] |
Trimethylamine is a tertiary amine that is ammonia in which each hydrogen atom is substituted by an methyl group. It has a role as a human xenobiotic metabolite and an Escherichia coli metabolite. It is a tertiary amine and a member of methylamines. It is a conjugate base of a trimethylammonium. | CN(C)C |
Trimethylsulfonium is a sulfonium compound in which the substituents on sulfur are three methyl groups. It is found in the midgut gland of the sea hare, Aplysia brasiliana, and exhibits probable ability to inhibit cholinergic responses. It has a role as an animal metabolite. | C[S+](C)C |
Tryptophan is an alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, an aminoalkylindole, a polar amino acid and an aromatic amino acid. It contains a 1H-indol-3-ylmethyl group. It is a conjugate base of a tryptophanium. It is a conjugate acid of a tryptophanate. It is a tautomer of a tryptophan zwitterion. | C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N |
Tryptamine is an aminoalkylindole consisting of indole having a 2-aminoethyl group at the 3-position. It has a role as a human metabolite, a plant metabolite and a mouse metabolite. It is an aminoalkylindole, an indole alkaloid, an aralkylamino compound and a member of tryptamines. It is a conjugate base of a tryptaminium. | C1=CC=C2C(=C1)C(=CN2)CCN |
Tungstic acid is a tungsten coordination entity. It is a conjugate acid of a hydrogentungstate. | O[W](=O)(=O)O |
Tyrosine is an alpha-amino acid that is phenylalanine bearing a hydroxy substituent at position 4 on the phenyl ring. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, a polar amino acid and an aromatic amino acid. It contains a 4-hydroxybenzyl group. It is functionally related to a propionic acid. It is a conjugate base of a tyrosinium. It is a conjugate acid of a tyrosinate(1-). | C1=CC(=CC=C1CC(C(=O)O)N)O |