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CHEBI:132751 - thiamine hydrochloride dihydrate
| Formula | C12H18N4OS.2Cl.2H2O |
| Net Charge | 0 |
| Average Mass | 373.306 |
| Monoisotopic Mass | 372.07897 |
| SMILES | Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1.O.O.[Cl-].[Cl-] |
| InChI | InChI=1S/C12H17N4OS.2ClH.2H2O/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H;2*1H2/q+1;;;;/p-1 |
| InChIKey | RPZJDTJFVDDXGI-UHFFFAOYSA-M |
| 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) |
| thiamine hydrochloride dihydrate (CHEBI:132751) has part thiamine hydrochloride (CHEBI:49105) |
| thiamine hydrochloride dihydrate (CHEBI:132751) is a hydrate (CHEBI:35505) |
| thiamine hydrochloride dihydrate (CHEBI:132751) is a vitamin B1 (CHEBI:26948) |
| IUPAC Names |
|---|
| 3-[(4-azaniumyl-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride—water (1/2) |
| 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride hydrochloride—water (1/2) |
| Synonyms | Source |
|---|---|
| thiamine chloride hydrochloride dihydrate | ChEBI |
| thiamine(2+) dichloride dihydrate | ChEBI |
| thiamine dichloride dihydrate | ChEBI |
| Manual Xrefs | Databases |
|---|---|
| 58170825 | ChemSpider |