RefMet Compound Details

MW structure	38188 (View MW Metabolite Database details)
RefMet name	Thiamine monophosphate
Systematic name	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(hydrogen phosphonatooxy)ethyl]-4-methyl-1,3-thiazol-3-ium
SMILES	Cc1c(CCOP(=O)(O)[O-])sc[n+]1Cc1cnc(C)nc1N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	344.070816 (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	C12H17N4O4PS	View other entries in RefMet with this formula
InChI	InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)
InChIKey	HZSAJDVWZRBGIF-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Nucleic acids
Main Class	Pyrimidines
Sub Class	Thiamines
Pubchem CID	3382778
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Thiamine monophosphate

Rxn ID	KEGG Reaction	Enzyme
R00615	Thiamin diphosphate + H2O <=> Thiamin monophosphate + Orthophosphate	Thiamin diphosphate phosphohydrolase
R00617	ATP + Thiamin monophosphate <=> ADP + Thiamin diphosphate	ATP:thiamin-phosphate phosphotransferase
R02134	ATP + Thiamine <=> ADP + Thiamin monophosphate	ATP:thiamine phosphotransferase
R02135	Thiamin monophosphate + H2O <=> Thiamine + Orthophosphate	thiamin monophosphate phosphohydrolase

Table of KEGG human pathways containing Thiamine monophosphate

Pathway ID	Human Pathway	# of reactions
hsa00730	Thiamine metabolism	2
hsa01100	Metabolic pathways	2