Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	15173
Common Name:	PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name:	1,2-di-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine
Synonyms:	4,7,10,13,16,19-Docosahexaenoic acid, 1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl ester, [R-(all-Z)]-; PE(22:6/22:6) [PubChem Synonyms]
Exact Mass:	835.5152 (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:	C49H74NO8P
InChIKey:	RBDNSJMXMWTPCS-NYUVKXDYSA-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=CC/C=CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9546797
LIPID MAPS ID:	LMGP02010093
CHEBI ID:	84538
HMDB ID:	HMDB0009705
Chemspider ID:	7825747
Plant Metabolite Hub(Pmhub):	MS000008972

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