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CHEBI:18306 - thiamine(1+) carboxylic acid
| Formula | C12H15N4O2S |
| Net Charge | +1 |
| Average Mass | 279.345 |
| Monoisotopic Mass | 279.09102 |
| SMILES | Cc1ncc(C[n+]2csc(CC(=O)O)c2C)c(N)n1 |
| InChI | InChI=1S/C12H14N4O2S/c1-7-10(3-11(17)18)19-6-16(7)5-9-4-14-8(2)15-12(9)13/h4,6H,3,5H2,1-2H3,(H2-,13,14,15,17,18)/p+1 |
| InChIKey | QNGQHEBFAUOYHC-UHFFFAOYSA-O |
| Roles Classification |
|---|
| Chemical Roles: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). |
| Biological Roles: | bacterial metabolite Any prokaryotic metabolite produced during a metabolic reaction in bacteria. rat metabolite Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus). water-soluble vitamin (role) Any vitamin that dissolves in water and readily absorbed into tissues for immediate use. Unlike the fat-soluble vitamins, they are not stored in the body and need to be replenished regularly in the diet and will rarely accumulate to toxic levels since they are quickly excreted from the body via urine. |
| Application: | nutraceutical A product in capsule, tablet or liquid form that provide essential nutrients, such as a vitamin, an essential mineral, a protein, an herb, or similar nutritional substance. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| thiamine(1+) carboxylic acid (CHEBI:18306) has role bacterial metabolite (CHEBI:76969) |
| thiamine(1+) carboxylic acid (CHEBI:18306) has role rat metabolite (CHEBI:86264) |
| thiamine(1+) carboxylic acid (CHEBI:18306) is a monocarboxylic acid (CHEBI:25384) |
| thiamine(1+) carboxylic acid (CHEBI:18306) is a vitamin B1 (CHEBI:26948) |
| thiamine(1+) carboxylic acid (CHEBI:18306) is conjugate acid of thiaminium carboxylate betaine (CHEBI:58438) |
| Incoming Relation(s) |
| thiaminium carboxylate betaine (CHEBI:58438) is conjugate base of thiamine(1+) carboxylic acid (CHEBI:18306) |
| IUPAC Name |
|---|
| 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(carboxymethyl)-4-methyl-1,3-thiazol-3-ium |
| Synonyms | Source |
|---|---|
| thiamine acetic acid | KEGG COMPOUND |
| 3-(2'-methyl-4'-amino-5'-pyrimidylmethyl)-4-methylthiazole-5-acetic acid | ChEBI |
| thiamin acetic acid | KEGG COMPOUND |
| 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(carboxymethyl)-4-methylthiazolium | ChEBI |
| 3-(2'-methyl-4'-amino-5'-pyrimidylmethyl)-4-methylthiazol-5-acetic acid | ChEBI |
| 3-(2-methyl-4-amino-5-pyrimidylmethyl)-4-methylthiazole-5-acetic acid | ChEBI |
| Citations |
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