thiamine hydrochloride dihydrate (CHEBI:132751)

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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.

Supplier Information

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Formula

C12H22Cl2N4O3S

Net Charge

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
Chemical Role(s):	Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound )

Biological Role(s):	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. (via B vitamin )

Application(s):	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. (via B vitamin )

ChEBI Ontology
Outgoing	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-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

15 July 2021