RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0157961
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
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	68720 (Download molfile/View MW Metabolite Database details)
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
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)
Chemical/Biochemical Classification
Super Class	Organic oxygen compounds
Main Class	Organooxygen compounds
Sub Class	Organooxygen compounds
Distribution of CMPciliatine 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 CMPciliatine
External Links
Pubchem CID	440754
ChEBI ID	3276
KEGG ID	C05673
HMDB ID	HMDB0060067
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 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