EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:27824 - thiamine(1+) aldehyde

ChEBI IDCHEBI:27824
ChEBI Namethiamine(1+) aldehyde
Stars
DefinitionA heteroarenecarbaldehyde that is thiamine(1+) in which the 2-hydroxyethyl group has been replaced by a 2-oxoethyl group.
Secondary ChEBI IDsCHEBI:9535, CHEBI:26947
Last Modified19 July 2021
DownloadsMolfile
FormulaC12H15N4OS
Net Charge+1
Average Mass263.346
Monoisotopic Mass263.09611
SMILES[H]C(=O)Cc1sc[n+](Cc2cnc(C)nc2N)c1C
InChIInChI=1S/C12H15N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15)/q+1
InChIKeyYLTKXCQXTWMOIT-UHFFFAOYSA-N
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(1+) aldehyde (CHEBI:27824) is a heteroarenecarbaldehyde (CHEBI:49104)
thiamine(1+) aldehyde (CHEBI:27824) is a vitamin B1 (CHEBI:26948)
IUPAC Name 
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-(2-oxoethyl)-1,3-thiazol-3-ium
Synonyms  Source
thiamine aldehydeKEGG COMPOUND
thiamin aldehydeKEGG COMPOUND
3-(4-amino-2-methyl-5-pyrimidinylmethyl)-4-methylthiazole-3-ium-5-acetaldehydeChEBI
Manual XrefsDatabases
C05856KEGG COMPOUND
389674ChemSpider
THIAMINE-ALDEHYDEMetaCyc
Citations