RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136095
RefMet name	dUMP
Systematic name	{[(2R,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid
Synonyms	PubChem Synonyms
Exact mass	308.040956 (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	C9H13N2O8P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37779 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+ ,8+/m0/s1
InChIKey	JSRLJPSBLDHEIO-SHYZEUOFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cn([C@H]2C[C@@H]([C@@H](COP(=O)(O)O)O2)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 dNMP
Distribution of dUMP 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 dUMP
External Links
Pubchem CID	65063
ChEBI ID	17622
KEGG ID	C00365
HMDB ID	HMDB0001409
Chemspider ID	58574
MetaCyc ID	DUMP
Spectral data for dUMP standards
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
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 dUMP

Rxn ID	KEGG Reaction	Enzyme
R01663	dCMP + H2O <=> dUMP + Ammonia	dCMP aminohydrolase
R02098	ATP + dUMP <=> ADP + dUDP	ATP:dUMP phosphotransferase
R02099	ATP + Deoxyuridine <=> ADP + dUMP	ATP:deoxyuridine 5'-phosphotransferase
R02100	dUTP + H2O <=> dUMP + Diphosphate	dUTP nucleotidohydrolase
R02101	dUMP + 5,10-Methylenetetrahydrofolate <=> Dihydrofolate + dTMP	5,10-Methylenetetrahydrofolate:dUMP C-methyltransferase
R02102	dUMP + H2O <=> Deoxyuridine + Orthophosphate	2'-deoxyuridine 5'-monophosphate phosphohydrolase

Table of KEGG human pathways containing dUMP

Pathway ID	Human Pathway	# of reactions
hsa00240	Pyrimidine metabolism	6
hsa00670	One carbon pool by folate	1