Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37872
Common Name:	CDP-Ethanolamine
Systematic Name:	[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](2-aminoethoxy)phosphinic acid
RefMet Name:	CDP-Ethanolamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	446.0604 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C11H20N4O11P2
InChIKey:	WVIMUEUQJFPNDK-PEBGCTIMSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Pyrimidine nucleotides [C0001509]
ClassyFire subclass:	Pyrimidine ribonucleotides [C0002147]
ClassyFire direct parent:	CDP-ethanolamines [C0004795]
SMILES:	c1cn([C@H]2[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OCCN)O2)O)O)c(=O)nc1N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	123727
CHEBI ID:	16732
HMDB ID:	HMDB0001564
KEGG ID:	C00570
Chemspider ID:	110296
METLIN ID:	3538
MetaCyc ID:	CDP-ETHANOLAMINE
Plant Metabolite Hub(Pmhub):	MS000016907

Calculated physicochemical properties (?):

Heavy Atoms:	28
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	9
van der Waals Molecular volume:	335.67 Å3 molecule-1
Toplogical Polar Sufrace Area:	240.98 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	13
logP:	0.61
Molar Refractivity:	93.37
Fraction sp3 Carbons:	0.64
sp3 Carbons:	7

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y