CHEBI:132751 - thiamine hydrochloride dihydrate

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ChEBI Name thiamine hydrochloride dihydrate
ChEBI ID CHEBI:132751
Definition A hydrate that is the dihydrate form of thiamine hydrochloride.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C12H22Cl2N4O3S
Net Charge 0
Average Mass 373.301
Monoisotopic Mass 372.07897
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
SMILES C([N+]=1C(=C(SC1)CCO)C)C=2C(=NC(C)=NC2)[NH3+].[Cl-].[Cl-].O.O
Roles Classification
Biological Role(s): B vitamin
A role played by any of the group of eight water-soluble vitamins originally thought to be a single compound (vitamin B). The group comprises of vitamin B1, B2, B3, B5, B6, B7, B9, and B12 (Around 20 other compounds were once thought to be B vitamins but are no longer classified as such). B vitamins play important roles in cell metabolism.
Application(s): B vitamin
A role played by any of the group of eight water-soluble vitamins originally thought to be a single compound (vitamin B). The group comprises of vitamin B1, B2, B3, B5, B6, B7, B9, and B12 (Around 20 other compounds were once thought to be B vitamins but are no longer classified as such). B vitamins play important roles in cell metabolism.
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ChEBI Ontology
Outgoing thiamine hydrochloride dihydrate (CHEBI:132751) has part thiamine hydrochloride (CHEBI:49105)
thiamine hydrochloride dihydrate (CHEBI:132751) has role B vitamin (CHEBI:75769)
thiamine hydrochloride dihydrate (CHEBI:132751) is a hydrate (CHEBI:35505)
IUPAC Names
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride hydrochloride—water (1/2)
3-[(4-azaniumyl-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride—water (1/2)
Synonyms Sources
thiamine chloride hydrochloride dihydrate ChEBI
thiamine dichloride dihydrate ChEBI
thiamine(2+) dichloride dihydrate ChEBI
Last Modified
19 July 2016