Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	15612
Common Name:	PE(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name:	1-(6Z,9Z,12Z-octadecatrienoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-glycero-3-phosphoethanolamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	759.4839 (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:	C43H70NO8P
InChIKey:	LAXOJOQXUPOBND-HSHOEZBASA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphoethanolamines [GP02]
LIPID MAPS subclass:	Diacylglycerophosphoethanolamines [GP0201]
SMILES:	CC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)O[C@H](COC(=O)CCCC/C=CC/C=CC/C=CCCCCC)COP(=O)(O)OCCN
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	52924404
LIPID MAPS ID:	LMGP02010703
HMDB ID:	HMDB0009137
Chemspider ID:	24768600

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