Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	15161
Common Name:	PE(18:1(9E)/18:1(9E))
Systematic Name:	1,2-di-(9E-octadecenoyl)-sn-glycero-3-phosphoethanolamine
Synonyms:	9-Octadecenoic acid, 1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl ester, [R-(E,E)]-; Elaidin, 1,2-di-, 2-aminoethyl hydrogen phosphate, L-; Ethanol, 2-amino-, ester with 1,2-dielaidin dihydrogen phosphate (1:1), L-; 1,2-Dielaidoyl-sn-gl; PE(18:1/18:1) [PubChem Synonyms]
Exact Mass:	743.5465 (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:	C41H78NO8P
InChIKey:	MWRBNPKJOOWZPW-GPADLTIESA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphoethanolamines [GP02]
LIPID MAPS subclass:	Diacylglycerophosphoethanolamines [GP0201]
SMILES:	CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C/CCCCCCCC
Studies:	-

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External database links:

PubChem CID:	9546744
LIPID MAPS ID:	LMGP02010039
CHEBI ID:	84844

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