RefMet Compound Details

MW structure	68720 (View MW Metabolite Database details)
RefMet name	CMPciliatine
Systematic name	2-aminoethyl-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-phosphinic acid
SMILES	c1cn([C@H]2[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(CCN)O)O2)O)O)c(=O)nc1N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	430.065466 (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	C11H20N4O10P2	View other entries in RefMet with this formula
InChI	InChI=1S/C11H20N4O10P2/c12-2-4-26(19,20)25-27(21,22)23-5-6-8(16)9(17)10(24-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2 ,(H,19,20)(H,21,22)(H2,13,14,18)/t6-,8-,9-,10-/m1/s1
InChIKey	FBADRUOBFLBKJQ-PEBGCTIMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic oxygen compounds
Main Class	Organooxygen compounds
Sub Class	Organooxygen compounds
Pubchem CID	440754
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving CMPciliatine

Rxn ID	KEGG Reaction	Enzyme
R04247	CTP + 2-Aminoethylphosphonate <=> Diphosphate + CMP-2-aminoethylphosphonate	CTP:ethanolamine-phosphate cytidylyltransferase
R04920	CMP-2-aminoethylphosphonate + 1,2-Diacyl-sn-glycerol <=> CMP + Diacylglyceryl-2-aminoethylphosphonate	CMP-2-aminoethylphosphonate:1,2-diacylglycerol (2-aminoethylphosphonyl)transferase

Table of KEGG human pathways containing CMPciliatine

Pathway ID	Human Pathway	# of reactions
hsa00440	Phosphonate and phosphinate metabolism	2