Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	15228
Common Name:	PE(20:0/22:1(13Z))
Systematic Name:	1-eicosanoyl-2-(13Z-docosenoyl)-sn-glycero-3-phosphoethanolamine
RefMet Name:	PE 20:0/22:1(13Z)
Synonyms:	13-Docosenoic acid, 1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-2-[(1-oxoeicosyl)oxy]ethyl ester, [R-(Z)]- (9CI); PE(20:0/22:1) [PubChem Synonyms]
Exact Mass:	829.6561 (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:	C47H92NO8P
InChIKey:	IPSFWKSHCKHCIT-XMGJQEBSSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphoethanolamines [GP02]
LIPID MAPS subclass:	Diacylglycerophosphoethanolamines [GP0201]
SMILES:	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9546986
LIPID MAPS ID:	LMGP02010287
HMDB ID:	HMDB0009238
Chemspider ID:	7825936

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