Name stringlengths 2 714 | SMILES stringlengths 3 1.08k | Descriptor stringlengths 19 5.38k |
|---|---|---|
Nitrite | N(=O)[O-] | Nitrite is under investigation for the treatment of Heart Failure. |
Nitrite | N(=O)[O-] | Nitrite is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). |
Nitrite | N(=O)[O-] | Nitrite is a nitrogen oxoanion that is formed when nitrous acid is deprotonated. As nitrite is a metabolic end product for nitric oxide (NO), which is increased during inflammation; nitrite levels can be used to assess NO production and thus inflammation. |
Nitrite | N(=O)[O-] | Nitrite is a nitrite compound is either a salt or an ester of nitrous acid. Sodium nitrite is used for the curing of meat because it prevents bacterial growth and, in a reaction with the meat's myoglobin, gives the product a desirable dark red color. Nitrite can be reduced to nitric oxide or ammonia by many species of ... |
Nitrite | N(=O)[O-] | Nitrite is a metabolite found in or produced by Saccharomyces cerevisiae. |
Nitrite | N(=O)[O-] | Salts of nitrous acid or compounds containing the group NO2-. The inorganic nitrites of the type MNO2 (where M=metal) are all insoluble, except the alkali nitrites. The organic nitrites may be isomeric, but not identical with the corresponding nitro compounds. (Grant and Hackh's Chemical Dictionary, 5th ed) |
Hydroxide | [OH-] | Hydroxide is an oxygen hydride. It has a role as a mouse metabolite. It is a conjugate base of a water. |
Hydroxide | [OH-] | Hydroxide is a metabolite found in or produced by Saccharomyces cerevisiae. |
Hydroxide | [OH-] | See also: Water (conjugate). |
Phosphoenolpyruvate | C=C(C(=O)O)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... |
Phosphoenolpyruvate | C=C(C(=O)O)OP(=O)(O)O | Phosphoenolpyruvic acid is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). |
Phosphoenolpyruvate | C=C(C(=O)O)OP(=O)(O)O | A monocarboxylic acid anion derived from selective deprotonation of the carboxy group of phosphoenolpyruvic acid. It is a metabolic intermediate in GLYCOLYSIS; GLUCONEOGENESIS; and other pathways. |
Phosphocholine | C[N+](C)(C)CCOP(=O)(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-). |
Phosphocholine | C[N+](C)(C)CCOP(=O)(O)O | Calcium and magnesium salts used therapeutically in hepatobiliary dysfunction. |
Phosphocholine | C[N+](C)(C)CCOP(=O)(O)O | Phosphocholine is a natural product found in Vitis vinifera, Arabidopsis thaliana, and other organisms with data available. |
Phosphocholine | C[N+](C)(C)CCOP(=O)(O)O | Phosphorylcholine is a metabolite found in or produced by Saccharomyces cerevisiae. |
Phosphocholine | C[N+](C)(C)CCOP(=O)(O)O | Calcium and magnesium salts used therapeutically in hepatobiliary dysfunction. |
Picolinic acid | C1=CC=NC(=C1)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. |
Picolinic acid | C1=CC=NC(=C1)C(=O)O | PCL-016 or Picolinic acid drug substance is a pyridine carboxylate metabolite of tryptophan. It acts as an anti-infective and immunomodulator and is produced in approximately 25-50 mg quantities by the body on a daily basis through the breakdown of tryptophan. PCL-016 plays a key role in zinc transport. As a therapeut... |
Picolinic acid | C1=CC=NC(=C1)C(=O)O | Picolinic acid is a natural product found in Aloe africana, Saccharomyces cerevisiae, and other organisms with data available. |
Prephenic acid | C1=CC(C=CC1O)(CC(=O)C(=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-). |
Prephenic acid | C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O | Prephenate is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). |
Prephenic acid | C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O | Prephenic acid is a natural product found in Neurospora crassa with data available. |
Prephenic acid | C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O | Prephenate is a metabolite found in or produced by Saccharomyces cerevisiae. |
Purine | C1=C2C(=NC=N1)N=CN2 | 7H-purine is the 7H-tautomer of purine. It is a tautomer of a 1H-purine, a 3H-purine and a 9H-purine. |
Purine | C1=C2C(=NC=N1)N=CN2 | Purine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). |
Purine | C1=C2C(=NC=N1)N=CN2 | Purine is a natural product found in Panax ginseng, Homo sapiens, and Bos taurus with data available. |
Purine | C1=C2C(=NC=N1)N=CN2 | Purine is a metabolite found in or produced by Saccharomyces cerevisiae. |
1,4-Diaminobutane | C(CCN)CN | 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. |
1,4-Diaminobutane | C(CCN)CN | Putrescine is a toxic diamine formed by putrefaction from the decarboxylation of arginine and ornithine. Putrescine is a solid. This compound belongs to the polyamines. These are compounds containing more than one amine group. Known drug targets of putrescine include putrescine-binding periplasmic protein, ornithine de... |
1,4-Diaminobutane | C(CCN)CN | Putrescine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). |
1,4-Diaminobutane | C(CCN)CN | 1,4-Diaminobutane is a natural product found in Eupatorium cannabinum, Populus tremula, and other organisms with data available. |
1,4-Diaminobutane | C(CCN)CN | Putrescine is a four carbon diamine produced during tissue decomposition by the decarboxylation of amino acids. Polyamines, including putrescine, may act as growth factors that promote cell division; however, putrescine is toxic at high doses. |
1,4-Diaminobutane | C(CCN)CN | Putrescine is a uremic toxin. Uremic toxins can be subdivided into three major groups based upon their chemical and physical characteristics: 1) small, water-soluble, non-protein-bound compounds, such as urea; 2) small, lipid-soluble and/or protein-bound compounds, such as the phenols and 3) larger so-called middle-mo... |
1,4-Diaminobutane | C(CCN)CN | Putrescine is a metabolite found in or produced by Saccharomyces cerevisiae. |
1,4-Diaminobutane | C(CCN)CN | A toxic diamine formed by putrefaction from the decarboxylation of arginine and ornithine. |
Pyrazinamide | C1=CN=C(C=N1)C(=O)N | Pyrazinamide is a white powder. Sublimes from 318 °F. (NTP, 1992) |
Pyrazinamide | C1=CN=C(C=N1)C(=O)N | 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 ant... |
Pyrazinamide | C1=CN=C(C=N1)C(=O)N | Pyrazinamide is an antibacterial prescription medicine approved by the U.S. Food and Drug Administration (FDA) for the treatment of active tuberculosis (TB). (Active TB is also called TB disease.) |
Pyrazinamide | C1=CN=C(C=N1)C(=O)N | A pyrazine that is used therapeutically as an antitubercular agent. |
Pyrazinamide | C1=CN=C(C=N1)C(=O)N | Pyrazinamide is an Antimycobacterial. |
Pyrazinamide | C1=CN=C(C=N1)C(=O)N | Pyrazinamide is a first line antituberculosis medication, but is used only in combination with other antituberculosis medications such as isoniazid or rifampin. Pyrazinamide is associated with transient and asymptomatic elevations in serum aminotransferase levels and is a well known cause of clinically apparent, acute ... |
Pyrazinamide | C1=CN=C(C=N1)C(=O)N | Pyrazinamide is a synthetic pyrazinoic acid amide derivative with bactericidal property. Pyrazinamide is particularly active against slowly multiplying intracellular bacilli (unaffected by other drugs) by an unknown mechanism of action. Its bactericidal action is dependent upon the presence of bacterial pyrazinamidase,... |
Pyrazinamide | C1=CN=C(C=N1)C(=O)N | Pyrazinecarboxamide is a metabolite found in or produced by Saccharomyces cerevisiae. |
Pyrazinamide | C1=CN=C(C=N1)C(=O)N | A pyrazine that is used therapeutically as an antitubercular agent. |
Pyridoxal | CC1=NC=C(C(=C1O)C=O)CO | 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, sphingolipi... |
Pyridoxal | CC1=NC=C(C(=C1O)C=O)CO | Pyridoxal is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). |
Pyridoxal | CC1=NC=C(C(=C1O)C=O)CO | Pyridoxal is a natural product found in Vitis vinifera, Euglena gracilis, and other organisms with data available. |
Pyridoxal | CC1=NC=C(C(=C1O)C=O)CO | Pyridoxal is a metabolite found in or produced by Saccharomyces cerevisiae. |
Pyridoxal | CC1=NC=C(C(=C1O)C=O)CO | The 4-carboxyaldehyde form of VITAMIN B 6 which is converted to PYRIDOXAL PHOSPHATE which is a coenzyme for synthesis of amino acids, neurotransmitters (serotonin, norepinephrine), sphingolipids, aminolevulinic acid. |
Pyridoxal phosphate | CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O | 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 polymeras... |
Pyridoxal phosphate | CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O | This is the active form of vitamin B6 serving as a coenzyme for synthesis of amino acids, neurotransmitters (serotonin, norepinephrine), sphingolipids, aminolevulinic acid. During transamination of amino acids, pyridoxal phosphate is transiently converted into pyridoxamine phosphate (pyridoxamine). |
Pyridoxal phosphate | CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O | Medicure's MC-1 drug is a cardio-protectant, designed to reduce the damage to the heart when arteries are blocked and when they are subsequently reopened after bypass surgery. |
Pyridoxal phosphate | CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O | Pyridoxal 5'-phosphate is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). |
Pyridoxal phosphate | CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O | Pyridoxal phosphate is a natural product found in Euglena gracilis, Ginkgo biloba, and other organisms with data available. |
Pyridoxal phosphate | CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O | Pyridoxal Phosphate is the active form of vitamin B6 and a coenzyme for many pyridoxal phosphate (PLP)-dependent enzymes. PLP is involved in numerous enzymatic transamination, decarboxylation and deamination reactions; it is necessary for the synthesis of amino acids and amino acid metabolites, and for the synthesis an... |
Pyridoxal phosphate | CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O | Pyridoxal 5'-phosphate is a metabolite found in or produced by Saccharomyces cerevisiae. |
Pyridoxal phosphate | CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O | This is the active form of VITAMIN B 6 serving as a coenzyme for synthesis of amino acids, neurotransmitters (serotonin, norepinephrine), sphingolipids, aminolevulinic acid. During transamination of amino acids, pyridoxal phosphate is transiently converted into pyridoxamine phosphate (PYRIDOXAMINE). |
Pyridoxamine | CC1=NC=C(C(=C1O)CN)CO | 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 diabeti... |
Pyridoxamine | CC1=NC=C(C(=C1O)CN)CO | Pyridoxamine has been used in trials studying the treatment of Kidney Stones. |
Pyridoxamine | CC1=NC=C(C(=C1O)CN)CO | Pyridoxamine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). |
Pyridoxamine | CC1=NC=C(C(=C1O)CN)CO | The 4-aminomethyl form of VITAMIN B 6. During transamination of amino acids, PYRIDOXAL PHOSPHATE is transiently converted into pyridoxamine phosphate. |
Pyridoxine | CC1=NC=C(C(=C1O)CO)CO | 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 amino... |
Pyridoxine | CC1=NC=C(C(=C1O)CO)CO | Pyridoxine is the 4-methanol form of vitamin B6, an important water-soluble vitamin that is naturally present in many foods. As its classification as a vitamin implies, Vitamin B6 (and pyridoxine) are essential nutrients required for normal functioning of many biological systems within the body. While many plants and m... |
Pyridoxine | CC1=NC=C(C(=C1O)CO)CO | Pyridoxine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). |
Pyridoxine | CC1=NC=C(C(=C1O)CO)CO | Pyridoxine is a Vitamin B6 Analog. The chemical classification of pyridoxine is Vitamin B 6, and Analogs/Derivatives. |
Pyridoxine | CC1=NC=C(C(=C1O)CO)CO | Pyridoxine is a natural product found in Euglena gracilis, Chlorella vulgaris, and other organisms with data available. |
Pyridoxine | CC1=NC=C(C(=C1O)CO)CO | Pyridoxine is the 4-methanol form of vitamin B6 and is converted to pyridoxal 5-phosphate in the body. Pyridoxal 5-phosphate is a coenzyme for synthesis of amino acids, neurotransmitters (serotonin, norepinephrine), sphingolipids, aminolevulinic acid. Although pyridoxine and vitamin B6 are still frequently used as syn... |
Pyridoxine | CC1=NC=C(C(=C1O)CO)CO | Pyridoxine is a metabolite found in or produced by Saccharomyces cerevisiae. |
Pyridoxine | CC1=NC=C(C(=C1O)CO)CO | The 4-methanol form of VITAMIN B 6 which is converted to PYRIDOXAL PHOSPHATE which is a coenzyme for synthesis of amino acids, neurotransmitters (serotonin, norepinephrine), sphingolipids, aminolevulinic acid. Although pyridoxine and Vitamin B 6 are still frequently used as synonyms, especially by medical researchers, ... |
Pyruvic Acid | CC(=O)C(=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. |
Pyruvic Acid | CC(=O)C(=O)O | An intermediate compound in the metabolism of carbohydrates, proteins, and fats. In thiamine deficiency, its oxidation is retarded and it accumulates in the tissues, especially in nervous structures. (From Stedman, 26th ed) |
Pyruvic Acid | CC(=O)C(=O)O | Pyruvic acid is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). |
Pyruvic Acid | CC(=O)C(=O)O | Pyruvic acid is a natural product found in Populus tremula, Macrobrachium nipponense, and other organisms with data available. |
Pyruvic Acid | CC(=O)C(=O)O | Pyruvic acid is an intermediate compound in the metabolism of carbohydrates, proteins, and fats. In thiamine deficiency, its oxidation is retarded and it accumulates in the tissues, especially in nervous structures. (From Stedman, 26th ed.) Biological Source: Intermediate in primary metabolism including fermentation pr... |
Pyruvic Acid | CC(=O)C(=O)O | Pyruvic acid is a metabolite found in or produced by Saccharomyces cerevisiae. |
Pyruvic Acid | CC(=O)C(=O)O | An intermediate compound in the metabolism of carbohydrates, proteins, and fats. In thiamine deficiency, its oxidation is retarded and it accumulates in the tissues, especially in nervous structures. (From Stedman, 26th ed) |
Phosphate ion | [O-]P(=O)([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. |
Phosphate ion | [O-]P(=O)([O-])[O-] | Phosphate is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). |
Phosphate ion | [O-]P(=O)([O-])[O-] | phosphate is a metabolite found in or produced by Saccharomyces cerevisiae. |
Phosphate ion | [O-]P(=O)([O-])[O-] | Inorganic salts of phosphoric acid. |
Phosphate ion | [O-]P(=O)([O-])[O-] | See also: Phosphoric Acid (conjugate). |
Selenite | [O-][Se](=O)[O-] | Selenite(2-) is a selenium oxoanion. It is a conjugate base of a hydrogenselenite. |
Selenite | [O-][Se](=O)[O-] | Selenite is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). |
Selenite | [O-][Se](=O)[O-] | A selenium compound with the molecular formula H2SO3. It used as a source of SELENIUM, especially for patients that develop selenium deficiency following prolonged PARENTERAL NUTRITION. |
Spermidine | C(CCNCCCN)CN | 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+). |
Spermidine | C(CCNCCCN)CN | Spermidine is a polyamine formed from putrescine. It is found in almost all tissues in association with nucleic acids. It is found as a cation at all pH values, and is thought to help stabilize some membranes and nucleic acid structures. It is a precursor of spermine. |
Spermidine | C(CCNCCCN)CN | Spermidine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). |
Spermidine | C(CCNCCCN)CN | Spermidine is a natural product found in Eupatorium cannabinum, Populus tremula, and other organisms with data available. |
Spermidine | C(CCNCCCN)CN | Spermidine is a polyamine derived from putrescine that is involved in many biological processes, including the regulation of membrane potential, the inhibition of nitric oxide synthase (NOS) and the induction of autophagy. |
Spermidine | C(CCNCCCN)CN | Spermidine is a uremic toxin. Uremic toxins can be subdivided into three major groups based upon their chemical and physical characteristics: 1) small, water-soluble, non-protein-bound compounds, such as urea; 2) small, lipid-soluble and/or protein-bound compounds, such as the phenols and 3) larger so-called middle-mo... |
Spermidine | C(CCNCCCN)CN | Spermidine is a metabolite found in or produced by Saccharomyces cerevisiae. |
Spermidine | C(CCNCCCN)CN | A polyamine formed from putrescine. It is found in almost all tissues in association with nucleic acids. It is found as a cation at all pH values, and is thought to help stabilize some membranes and nucleic acid structures. It is a precursor of spermine. |
Sulfate | [O-]S(=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. |
Sulfate | [O-]S(=O)(=O)[O-] | Sulfate is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). |
Sulfate | [O-]S(=O)(=O)[O-] | Sulfate ion is an Osmotic Laxative. The mechanism of action of sulfate ion is as an Osmotic Activity. The physiologic effect of sulfate ion is by means of Increased Large Intestinal Motility, and Inhibition Large Intestine Fluid/Electrolyte Absorption. |
Sulfate | [O-]S(=O)(=O)[O-] | Sulfate is a metabolite found in or produced by Saccharomyces cerevisiae. |
Sulfate | [O-]S(=O)(=O)[O-] | Inorganic salts of sulfuric acid. |
3-(4-Amino-2-methyl-pyrimidin-5-ylmethyl)-5-(2-hydroxy-ethyl)-4-methyl-thiazol-3-ium | CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO | 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... |
3-(4-Amino-2-methyl-pyrimidin-5-ylmethyl)-5-(2-hydroxy-ethyl)-4-methyl-thiazol-3-ium | CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO | Thiamine or thiamin, also known as vitamin B1, is a colorless compound with the chemical formula C12H17N4OS. It is soluble in water and insoluble in alcohol. Thiamine decomposes if heated. Thiamine was first discovered by Umetaro Suzuki in Japan when researching how rice bran cured patients of Beriberi. Thiamine plays ... |
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