Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	15833
Common Name:	PE(20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z))
Systematic Name:	1,2-di-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phosphoethanolamine
RefMet Name:	PE 20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z)
Synonyms:	[PubChem Synonyms]
Exact Mass:	791.5465 (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:	C45H78NO8P
InChIKey:	IITNAILJCRJNCB-HSHGBJLXSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphoethanolamines [GP02]
LIPID MAPS subclass:	Diacylglycerophosphoethanolamines [GP0201]
SMILES:	CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	52924625
LIPID MAPS ID:	LMGP02010924
CHEBI ID:	145851
HMDB ID:	HMDB0009365
Chemspider ID:	24768816

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