EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:49107 - thiamine(2+)

ChEBI IDCHEBI:49107
ChEBI Namethiamine(2+)
Stars
DefinitionA primary ammonium ion that is the conjugate acid of thiamine(1+) resulting from the protonation of the primary amino group.
Last Modified15 July 2021
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC12H18N4OS
Net Charge+2
Average Mass266.370
Monoisotopic Mass266.11904
SMILESCc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1
InChIInChI=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
InChIKeyJZRWCGZRTZMZEH-UHFFFAOYSA-O
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(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 Relation(s)
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 dicationChEBI
Manual XrefsDatabases
2620140ChemSpider
Registry NumbersSources
Gmelin:677220Gmelin
Beilstein:3627364Beilstein