RefMet Compound Details

MW structure67409 (View MW Metabolite Database details)
RefMet nameThiamine diphosphate
Systematic name2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
SMILESCc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass425.044974 (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
FormulaC12H19N4O7P2SView other entries in RefMet with this formula
InChIKeyAYEKOFBPNLCAJY-UHFFFAOYSA-OView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassNucleic acids
Main ClassPyrimidines
Sub ClassThiamines
Pubchem CID1132
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Thiamine diphosphate

Rxn IDKEGG ReactionEnzyme
R00616 ATP + Thiamin diphosphate <=> ADP + Thiamin triphosphateATP:thiamine-diphosphate phosphotransferase
R00619 ATP + Thiamine <=> AMP + Thiamin diphosphateATP:thiamine diphosphotransferase
R00618 Thiamin triphosphate + H2O <=> Thiamin diphosphate + OrthophosphateThiamin-triphosphate phosphohydrolase
R11319 Thiamin diphosphate + ADP <=> Thiamin triphosphate + AMPADP:thiamin-diphosphate phosphotransferase
R00615 Thiamin diphosphate + H2O <=> Thiamin monophosphate + OrthophosphateThiamin diphosphate phosphohydrolase
R00617 ATP + Thiamin monophosphate <=> ADP + Thiamin diphosphateATP:thiamin-phosphate phosphotransferase

Table of KEGG human pathways containing Thiamine diphosphate

Pathway IDHuman Pathway# of reactions
hsa00280 Valine, leucine and isoleucine degradation 6
hsa00020 Citrate cycle (TCA cycle) 4
hsa00730 Thiamine metabolism 4
hsa00010 Glycolysis / Gluconeogenesis 2
hsa00620 Pyruvate metabolism 2
hsa01100 Metabolic pathways 2