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CHEBI:58438 - thiaminium carboxylate betaine
| Formula | C12H14N4O2S |
| Net Charge | 0 |
| Average Mass | 278.337 |
| Monoisotopic Mass | 278.08375 |
| 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) |
| InChIKey | QNGQHEBFAUOYHC-UHFFFAOYSA-N |
| Roles Classification |
|---|
| Chemical Role: | Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). |
| Biological Role: | 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) |
| thiaminium carboxylate betaine (CHEBI:58438) is a ammonium betaine (CHEBI:35284) |
| thiaminium carboxylate betaine (CHEBI:58438) is a vitamin B1 (CHEBI:26948) |
| thiaminium carboxylate betaine (CHEBI:58438) is conjugate base of thiamine(1+) carboxylic acid (CHEBI:18306) |
| Incoming Relation(s) |
| thiamine(1+) carboxylic acid (CHEBI:18306) is conjugate acid of thiaminium carboxylate betaine (CHEBI:58438) |
| IUPAC Name |
|---|
| {3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}acetate |
| Synonyms | Source |
|---|---|
| thiamine acetate | MetaCyc |
| thiamin acetate | MetaCyc |
| UniProt Name | Source |
|---|---|
| thiamine acetate | UniProt |
| Manual Xrefs | Databases |
|---|---|
| CPD-7101 | MetaCyc |