CHEBI:18385 - thiamine(1+)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name thiamine(1+)
ChEBI ID CHEBI:18385
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:46393, CHEBI:9530, CHEBI:15227, CHEBI:26941
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Formula C12H17N4OS
Net Charge +1
Average Mass 265.35574
Monoisotopic Mass 265.112
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
InChIKey JZRWCGZRTZMZEH-UHFFFAOYSA-N
SMILES Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
Metabolite of Species Details
Mus musculus (NCBI:10090) Source: BioModels - MODEL1507180067 See: PubMed
Saccharomyces cerevisiae (NCBI:4932) Source: yeast.sf.net See: PubMed
Escherichia coli (NCBI:562) See: PubMed
Homo sapiens (NCBI:9606) See: DOI
Roles Classification
Biological Role(s): water-soluble vitamin

Escherichia coli metabolite
Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.
Saccharomyces cerevisiae metabolite
Any fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae ).
human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
mouse metabolite
Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
B vitamin
Any of the group of eight water-soluble vitamins originally thought to be a single compound (vitamin B) that play important roles in cell metabolism. The group comprises vitamin B1, B2, B3, B5, B6, B7, B9, and B12. (Around 20 other compounds were once thought to be B vitamins but are no longer classified as such.)
(via thiamine )
Application(s): B vitamin
Any of the group of eight water-soluble vitamins originally thought to be a single compound (vitamin B) that play important roles in cell metabolism. The group comprises vitamin B1, B2, B3, B5, B6, B7, B9, and B12. (Around 20 other compounds were once thought to be B vitamins but are no longer classified as such.)
(via thiamine )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing thiamine(1+) (CHEBI:18385) has role Escherichia coli metabolite (CHEBI:76971)
thiamine(1+) (CHEBI:18385) has role Saccharomyces cerevisiae metabolite (CHEBI:75772)
thiamine(1+) (CHEBI:18385) has role human metabolite (CHEBI:77746)
thiamine(1+) (CHEBI:18385) has role mouse metabolite (CHEBI:75771)
thiamine(1+) (CHEBI:18385) has role water-soluble vitamin (CHEBI:27314)
thiamine(1+) (CHEBI:18385) is a thiamine (CHEBI:26948)
thiamine(1+) (CHEBI:18385) is conjugate base of thiamine(2+) (CHEBI:49107)
Incoming adenosine thiamine triphosphate (CHEBI:71394) has functional parent thiamine(1+) (CHEBI:18385)
benfotiamine (CHEBI:41039) has functional parent thiamine(1+) (CHEBI:18385)
thiamine phosphate (CHEBI:26945) has functional parent thiamine(1+) (CHEBI:18385)
thiamine(1+) chloride (CHEBI:33283) has part thiamine(1+) (CHEBI:18385)
thiamine(2+) (CHEBI:49107) is conjugate acid of thiamine(1+) (CHEBI:18385)
IUPAC Name
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium
Synonyms Sources
3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM PDBeChem
Aneurin KEGG COMPOUND
Antiberiberi factor KEGG COMPOUND
Thiamin KEGG COMPOUND
Thiamin KEGG COMPOUND
Thiamine KEGG COMPOUND
thiamine UniProt
thiamine(1+) ion ChEBI
thiaminium ChEBI
Vitamin B1 KEGG COMPOUND
Database Links Databases
2832 DrugCentral
C00000775 KNApSAcK
C00378 KEGG COMPOUND
D08580 KEGG DRUG
DB00152 DrugBank
LSM-5996 LINCS
Thiamine Wikipedia
VIB PDBeChem
View more database links
Registry Numbers Types Sources
334462 Gmelin Registry Number Gmelin
3595616 Beilstein Registry Number Beilstein
Last Modified
22 February 2017