RefMet Compound Details

MW structure37152 (View MW Metabolite Database details)
RefMet nameThiamine
Systematic name3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium
SMILESCc1c(CCO)sc[n+]1Cc1cnc(C)nc1N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass265.112308 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC12H17N4OSView other entries in RefMet with this formula
InChIKeyJZRWCGZRTZMZEH-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassNucleic acids
Main ClassPyrimidines
Sub ClassThiamines
Pubchem CID1130
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Thiamine

Rxn IDKEGG ReactionEnzyme
R00619 ATP + Thiamine <=> AMP + Thiamin diphosphateATP:thiamine diphosphotransferase
R02134 ATP + Thiamine <=> ADP + Thiamin monophosphateATP:thiamine phosphotransferase
R02135 Thiamin monophosphate + H2O <=> Thiamine + Orthophosphatethiamin monophosphate phosphohydrolase

Table of KEGG human pathways containing Thiamine

Pathway IDHuman Pathway# of reactions
hsa00730 Thiamine metabolism 2
hsa01100 Metabolic pathways 1