RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0109094
RefMet name	TMP
Systematic name	Thymidine-5'- monophosphate
Synonyms	PubChem Synonyms
Exact mass	338.051521 (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	C10H15N2O9P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	62844 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H15N2O9P/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(21-9)3-20-22(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,1 9)/t5-,6-,7-,9-/m1/s1
InChIKey	IGWHDMPTQKSDTL-JXOAFFINSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1cn([C@H]2[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O2)O)O)c(=O)[nH]c1=O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Pyrimidines
Sub Class	Pyrimidine rNMP
Distribution of TMP 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 TMP
External Links
Pubchem CID	12803287
ChEBI ID	45394
KEGG ID	C01081
EPA CompTox	DTXCID30810755
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 TMP

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 TMP

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