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 265.11176
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:txid10090) Source: BioModels - MODEL1507180067 See: PubMed
Saccharomyces cerevisiae (NCBI:txid4932) Source: yeast.sf.net See: PubMed
Escherichia coli (NCBI:txid562) See: PubMed
Homo sapiens (NCBI:txid9606) See: DOI
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

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
A role played by any of the group of eight water-soluble vitamins originally thought to be a single compound (vitamin B). The group comprises of 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). B vitamins play important roles in cell metabolism.
(via thiamine )
Application(s): B vitamin
A role played by any of the group of eight water-soluble vitamins originally thought to be a single compound (vitamin B). The group comprises of 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). B vitamins play important roles in cell metabolism.
(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
Manual Xrefs 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