RefMet Compound Details

MW structure	67409 (View MW Metabolite Database details)
RefMet name	Thiamine diphosphate
Systematic name	2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
SMILES	Cc1c(CCOP(=O)(O)OP(=O)(O)O)sc[n+]1Cc1cnc(C)nc1N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	425.044974 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C12H19N4O7P2S	View other entries in RefMet with this formula
InChI	InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,1 5,17,18,19,20,21)/p+1
InChIKey	AYEKOFBPNLCAJY-UHFFFAOYSA-O	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Nucleic acids
Main Class	Pyrimidines
Sub Class	Thiamines
Pubchem CID	1132
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Thiamine diphosphate

Rxn ID	KEGG Reaction	Enzyme
R00616	ATP + Thiamin diphosphate <=> ADP + Thiamin triphosphate	ATP:thiamine-diphosphate phosphotransferase
R00619	ATP + Thiamine <=> AMP + Thiamin diphosphate	ATP:thiamine diphosphotransferase
R00618	Thiamin triphosphate + H2O <=> Thiamin diphosphate + Orthophosphate	Thiamin-triphosphate phosphohydrolase
R11319	Thiamin diphosphate + ADP <=> Thiamin triphosphate + AMP	ADP:thiamin-diphosphate phosphotransferase
R00615	Thiamin diphosphate + H2O <=> Thiamin monophosphate + Orthophosphate	Thiamin diphosphate phosphohydrolase
R00617	ATP + Thiamin monophosphate <=> ADP + Thiamin diphosphate	ATP:thiamin-phosphate phosphotransferase

Table of KEGG human pathways containing Thiamine diphosphate

Pathway ID	Human 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