Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	15168
Common Name:	PE(18:1(9Z)/18:1(9Z))
Systematic Name:	1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine
RefMet Name:	PE 18:1(9Z)/18:1(9Z)
Synonyms:	Dioleoyl phosphatidylethanolamine; 9-Octadecenoic acid (Z)-, 1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl ester, (R)-; Ethanol, 2-amino-, dihydrogen phosphate (ester), monoester with 1,2-diolein, L-; Olein, 1,2-di-, 2-aminoethyl hydrogen phosphate, L-; 1,2-Dioleoyl-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-NYVOMTAGSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphoethanolamines [GP02]
LIPID MAPS subclass:	Diacylglycerophosphoethanolamines [GP0201]
SMILES:	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=CCCCCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9546757
LIPID MAPS ID:	LMGP02010052
CHEBI ID:	74986
HMDB ID:	HMDB0009059
Chemspider ID:	7825707
Plant Metabolite Hub(Pmhub):	MS000015405

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