Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	15208
Common Name:	PE(18:0/22:1(13Z))
Systematic Name:	1-octadecanoyl-2-(13Z-docosenoyl)-sn-glycero-3-phosphoethanolamine
RefMet Name:	PE 18:0/22:1(13Z)
Synonyms:	13-Docosenoic acid, 1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-2-[(1-oxooctadecyl)oxy]ethyl ester, [R-(Z)]-; PE(18:0/22:1) [PubChem Synonyms]
Exact Mass:	801.6248 (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:	C45H88NO8P
InChIKey:	KVCSFWAPYZJNRB-RPBJOJELSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphoethanolamines [GP02]
LIPID MAPS subclass:	Diacylglycerophosphoethanolamines [GP0201]
SMILES:	CCCCCCCC/C=CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)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:	9546850
LIPID MAPS ID:	LMGP02010151
CHEBI ID:	137217
HMDB ID:	HMDB0009007
Chemspider ID:	7825800

Calculated physicochemical properties (?):

Heavy Atoms:	55
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	46
van der Waals Molecular volume:	880.29 Å3 molecule-1
Toplogical Polar Sufrace Area:	134.38 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	8
logP:	14.99
Molar Refractivity:	231.42
Fraction sp3 Carbons:	0.91
sp3 Carbons:	41

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