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CHEBI:18385 - thiamine(1+)

ChEBI IDCHEBI:18385
ChEBI Namethiamine(1+)
Stars
DefinitionA primary alcohol that is 1,3-thiazol-3-ium substituted by (4-amino-2-methylpyrimidin-5-yl)methyl, methyl and 2-hydroxyethyl groups at positions 3, 4 and 5, respectively.
Secondary ChEBI IDsCHEBI:9530, CHEBI:15227, CHEBI:26941, CHEBI:46393
Last Modified15 October 2021
DownloadsMolfile

FormulaC12H17N4OS
Net Charge+1
Average Mass265.362
Monoisotopic Mass265.11176
SMILESCc1ncc(C[n+]2csc(CCO)c2C)c(N)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
InChIKeyJZRWCGZRTZMZEH-UHFFFAOYSA-N

Wikipedia
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
- DOI (10.1038/nbt.2488)
- MetaboLights (MTBLS290) From MetaboLights
- MetaboLights (MTBLS292) From MetaboLights
Saccharomyces cerevisiae (ncbitaxon:4932) - PubMed (24678285) Source: yeast.sf.net
Escherichia coli (ncbitaxon:562) - PubMed (21988831)
Mus musculus (ncbitaxon:10090) - PubMed (19425150) Source: BioModels - MODEL1507180067
Roles Classification

ChEBI Ontology
IUPAC Name 
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium
Synonyms  Source
ThiaminKEGG COMPOUND
ThiamineKEGG COMPOUND
Vitamin B1KEGG COMPOUND
AneurinKEGG COMPOUND
Antiberiberi factorKEGG COMPOUND
thiaminiumChEBI
UniProt Name  Source
thiamineUniProt
Manual XrefsDatabases
C00378KEGG COMPOUND
VIBPDBeChem
DB00152DrugBank
C00000775KNApSAcK
ThiamineWikipedia
HMDB0000235HMDB
THIAMINEMetaCyc
LSM-5996LINCS
2832DrugCentral
FDB008424FooDB
1098ChemSpider
Registry NumbersSources
Gmelin:334462Gmelin
Beilstein:3595616Beilstein
CAS:70-16-6ChemIDplus
Citations