RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0155981
RefMet name	CMP-2-trimethylaminoethylphosphonate
Systematic name	2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]ethyl-trimethyl-ammonium
Synonyms	PubChem Synonyms
Exact mass	473.120241 (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	C14H27N4O10P2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68721 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C14H26N4O10P2/c1-18(2,3)6-7-29(22,23)28-30(24,25)26-8-9-11(19)12(20)13(27-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H, 6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m1/s1
InChIKey	RNUGPSIGKYHQNQ-OJAKKHQRSA-O	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2ccc(N)nc2=O)O1)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Carbohydrates
Main Class	Monosaccharides
Sub Class	Pentose phosphates
Distribution of CMP-2-trimethylaminoethylphosphonate 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 CMP-2-trimethylaminoethylphosphonate
External Links
Pubchem CID	440755
ChEBI ID	3281
KEGG ID	C05674
HMDB ID	HMDB0060072
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 CMP-2-trimethylaminoethylphosphonate

Rxn ID	KEGG Reaction	Enzyme
R02590	CTP + N-Trimethyl-2-aminoethylphosphonate <=> Diphosphate + CMP-N-trimethyl-2-aminoethylphosphonate	CTP:choline-phosphate cytidylyltransferase
R04922	CMP-N-trimethyl-2-aminoethylphosphonate + 1,2-Diacyl-sn-glycerol <=> CMP + Diacylglyceryl-N-trimethyl-2-aminoethylphosphonate	CMP-N-trimethyl-2-aminoethylphosphonate:1,2-diacylglycerol (N-trimethyl-2-aminoethylphosphonyl)transferase

Table of KEGG human pathways containing CMP-2-trimethylaminoethylphosphonate

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