RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0159451
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
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	38188 (Download molfile/View MW Metabolite Database details)
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
SMILES	Cc1c(CCOP(=O)(O)[O-])sc[n+]1Cc1cnc(C)nc1N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Pyrimidines
Sub Class	Thiamines
Distribution of Thiamine monophosphate in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Thiamine monophosphate
External Links
Pubchem CID	3382778
ChEBI ID	37574
KEGG ID	C01081
HMDB ID	HMDB0002666
Chemspider ID	2627905
Structural annotation level
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