RefMet Compound Details

MW structure	37779 (View MW Metabolite Database details)
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
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)
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
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
Super Class	Nucleic acids
Main Class	Pyrimidines
Sub Class	Pyrimidine dNMP
Pubchem CID	65063
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
R02099	ATP + Deoxyuridine <=> ADP + dUMP	ATP:deoxyuridine 5'-phosphotransferase
R02101	dUMP + 5,10-Methylenetetrahydrofolate <=> Dihydrofolate + dTMP	5,10-Methylenetetrahydrofolate:dUMP C-methyltransferase
R02100	dUTP + H2O <=> dUMP + Diphosphate	dUTP nucleotidohydrolase
R01663	dCMP + H2O <=> dUMP + Ammonia	dCMP aminohydrolase
R02098	ATP + dUMP <=> ADP + dUDP	ATP:dUMP phosphotransferase
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