thiamine(2+) (CHEBI:49107)

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ChEBI Name	thiamine(2+)

ChEBI ID	CHEBI:49107

Definition	A primary ammonium ion that is the conjugate acid of thiamine(1+) resulting from the protonation of the primary amino group.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formula

C12H18N4OS

Net Charge

Average Mass

266.36368

Monoisotopic Mass

266.11904

InChI

InChI=1S/C12H17N4OS/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)/q+1/p+1

InChIKey

JZRWCGZRTZMZEH-UHFFFAOYSA-O

SMILES

Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1

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(2+) (CHEBI:49107) is a primary ammonium ion (CHEBI:65296) thiamine(2+) (CHEBI:49107) is a vitamin B₁ (CHEBI:26948) thiamine(2+) (CHEBI:49107) is conjugate acid of thiamine(1+) (CHEBI:18385)

Incoming	thiamine hydrochloride (CHEBI:49105) has part thiamine(2+) (CHEBI:49107) thiamine(1+) (CHEBI:18385) is conjugate base of thiamine(2+) (CHEBI:49107)

IUPAC Names

3-[(4-ammonio-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium

3-[(4-azaniumyl-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium

Synonym	Source
thiamine dication	ChEBI

Last Modified

15 July 2021