RefMet Compound Details

MW structure	37875 (View MW Metabolite Database details)
RefMet name	3',5' cyclic dTMP
Systematic name	2'-deoxythymidine cyclic 3',5'-(hydrogen phosphate)
SMILES	Cc1cn([C@H]2C[C@H]3[C@@H](COP(=O)(O)O3)O2)c(=O)[nH]c1=O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	304.046041 (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	C10H13N2O7P	View other entries in RefMet with this formula
InChI	InChI=1S/C10H13N2O7P/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(18-8)4-17-20(15,16)19-6/h3,6-8H,2,4H2,1H3,(H,15,16)(H,11,13,14)/t6-,7+,8+/m 0/s1
InChIKey	QSJFDOVQWZVUQG-XLPZGREQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Nucleic acids
Main Class	Pyrimidines
Sub Class	Pyrimidine rNMP
Pubchem CID	12359154
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 3'',5'' cyclic dTMP

Rxn ID	KEGG Reaction	Enzyme
R01569	dTMP + H2O <=> Thymidine + Orthophosphate	thymidylate 5'-phosphohydrolase
R02092	dTDP + H2O <=> dTMP + Orthophosphate	dTDP phosphohydrolase
R02101	dUMP + 5,10-Methylenetetrahydrofolate <=> Dihydrofolate + dTMP	5,10-Methylenetetrahydrofolate:dUMP C-methyltransferase
R01567	ATP + Thymidine <=> ADP + dTMP	ATP:thymidine 5'-phosphotransferase
R11323	dTTP + H2O <=> dTMP + Diphosphate	dTTP diphosphohydrolase
R02094	ATP + dTMP <=> ADP + dTDP	ATP:dTMP phosphotransferase

Table of KEGG human pathways containing 3'',5'' cyclic dTMP

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