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CHEBI:45931 - thiamine(1+) diphosphate(1−)
| Formula | C12H18N4O7P2S |
| Net Charge | 0 |
| Average Mass | 424.312 |
| Monoisotopic Mass | 424.03714 |
| SMILES | Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)([O-])O)c2C)c(N)n1 |
| InChI | InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21) |
| InChIKey | AYEKOFBPNLCAJY-UHFFFAOYSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Homo sapiens (ncbitaxon:9606) | - | DOI (10.1038/nbt.2488) | |
| Saccharomyces cerevisiae (ncbitaxon:4932) | - | PubMed (24678285) | Source: yeast.sf.net |
| Roles Classification |
|---|
| Chemical Role: | Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). |
| Biological Roles: | human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). Saccharomyces cerevisiae metabolite Any fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae ). 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+) diphosphate(1−) (CHEBI:45931) has role Saccharomyces cerevisiae metabolite (CHEBI:75772) |
| thiamine(1+) diphosphate(1−) (CHEBI:45931) has role human metabolite (CHEBI:77746) |
| thiamine(1+) diphosphate(1−) (CHEBI:45931) is a ammonium betaine (CHEBI:35284) |
| thiamine(1+) diphosphate(1−) (CHEBI:45931) is a thiamine phosphate (CHEBI:26945) |
| thiamine(1+) diphosphate(1−) (CHEBI:45931) is a vitamin B1 (CHEBI:26948) |
| thiamine(1+) diphosphate(1−) (CHEBI:45931) is conjugate acid of thiamine(1+) diphosphate(3−) (CHEBI:58937) |
| thiamine(1+) diphosphate(1−) (CHEBI:45931) is conjugate base of thiamine(1+) diphosphate (CHEBI:9532) |
| Incoming Relation(s) |
| thiamine(1+) diphosphate (CHEBI:9532) is conjugate acid of thiamine(1+) diphosphate(1−) (CHEBI:45931) |
| thiamine(1+) diphosphate(3−) (CHEBI:58937) is conjugate base of thiamine(1+) diphosphate(1−) (CHEBI:45931) |
| IUPAC Name |
|---|
| 2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl dihydrogen diphosphate |
| Synonyms | Source |
|---|---|
| thiamin pyrophosphate | ChemIDplus |
| thiamine pyrophosphate | ChemIDplus |
| thiamin diphosphate | PDBeChem |
| thiamine diphosphate | ChEBI |
| Citations |
|---|