Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	15172
Common Name:	PE(20:0/22:0)
Systematic Name:	1-eicosanoyl-2-docosanoyl-sn-glycero-3-phosphoethanolamine
RefMet Name:	PE 20:0/22:0
Synonyms:	Docosanoic acid, 1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-2-[(1-oxoeicosyl)oxy]ethyl ester, (R)- [PubChem Synonyms]
Exact Mass:	831.6717 (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:	C47H94NO8P
InChIKey:	YZHFSRADFLHBES-WBVITSLISA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphoethanolamines [GP02]
LIPID MAPS subclass:	Diacylglycerophosphoethanolamines [GP0201]
SMILES:	CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9546779
LIPID MAPS ID:	LMGP02010075
HMDB ID:	HMDB0009237
Chemspider ID:	7825729

Calculated physicochemical properties (?):

Heavy Atoms:	57
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	49
van der Waals Molecular volume:	917.53 Å3 molecule-1
Toplogical Polar Sufrace Area:	134.38 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	8
logP:	15.99
Molar Refractivity:	240.75
Fraction sp3 Carbons:	0.96
sp3 Carbons:	45

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