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CHEBI:49105 - thiamine hydrochloride
| Formula | C12H17N4OS.Cl.HCl |
| Net Charge | 0 |
| Average Mass | 337.276 |
| Monoisotopic Mass | 336.05784 |
| SMILES | Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cl.[Cl-] |
| InChI | InChI=1S/C12H17N4OS.2ClH/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/q+1;;/p-1 |
| InChIKey | DPJRMOMPQZCRJU-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. |
| Applications: | cardiovascular drug A drug that affects the rate or intensity of cardiac contraction, blood vessel diameter or blood volume. anti-anaemic agent A compound which increases either the number of red cells or the amount of haemoglobin in the blood. insect repellent An insecticide that acts as a repellent to insects. 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 (CHEBI:49105) has part thiamine(2+) (CHEBI:49107) |
| thiamine hydrochloride (CHEBI:49105) has role anti-anaemic agent (CHEBI:75835) |
| thiamine hydrochloride (CHEBI:49105) has role cardiovascular drug (CHEBI:35554) |
| thiamine hydrochloride (CHEBI:49105) has role insect repellent (CHEBI:71692) |
| thiamine hydrochloride (CHEBI:49105) is a hydrochloride (CHEBI:36807) |
| thiamine hydrochloride (CHEBI:49105) is a vitamin B1 (CHEBI:26948) |
| Incoming Relation(s) |
| thiamine hydrochloride dihydrate (CHEBI:132751) has part thiamine hydrochloride (CHEBI:49105) |
| IUPAC Names |
|---|
| 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride hydrochloride |
| 3-[(4-azaniumyl-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium dichloride |
| Synonyms | Source |
|---|---|
| Betamin | ChEMBL |
| FEMA NO. 3322 | ChEMBL |
| NSC-36226 | ChEMBL |
| thiamin dichloride | ChemIDplus |
| thiamine(2+) dichloride | ChemIDplus |
| thiamine chloride hydrochloride | ChemIDplus |
| Brand Names | Source |
|---|---|
| Bevitol | ChEMBL |
| Tyvera | ChEMBL |
| Vit b1 | ChEMBL |
| Vit b1 thiamin | ChEMBL |
| Manual Xrefs | Databases |
|---|---|
| 5967 | ChemSpider |
| D02094 | KEGG DRUG |
| DBSALT000205 | DrugBank |
| FDB008416 | FooDB |
| Registry Numbers | Sources |
|---|---|
| Reaxys:17124533 | Reaxys |
| Gmelin:31154 | Gmelin |
| Beilstein:3642937 | Beilstein |
| Beilstein:3851771 | Beilstein |
| Gmelin:691133 | Gmelin |
| CAS:67-03-8 | ChemIDplus |
| Citations |
|---|