Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	16382
Common Name:	PE(16:1(9Z)/0:0)
Systematic Name:	1-(9Z-hexadecenoyl)-glycero-3-phosphoethanolamine
RefMet Name:	PE 16:1(9Z)/0:0
Synonyms:	LPE(16:1(9Z)/0:0) [PubChem Synonyms]
Exact Mass:	451.2699 (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:	C21H42NO7P
InChIKey:	DSOWUEHXZJUNID-WHXUGTBJSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphoethanolamines [GP02]
LIPID MAPS subclass:	Monoacylglycerophosphoethanolamines [GP0205]
SMILES:	CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	52925129
LIPID MAPS ID:	LMGP02050010
CHEBI ID:	145277
HMDB ID:	HMDB0011504
Chemspider ID:	24769383
Plant Metabolite Hub(Pmhub):	MS000238016

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