Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	16267
Common Name:	PE(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name:	1-O-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine
Synonyms:	GPEtn(16:0p/22:6(4Z,7Z,10Z,13Z,16Z,19Z)); PE(P-16:0/22:6) [PubChem Synonyms]
Exact Mass:	747.5203 (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:	C43H74NO7P
InChIKey:	WVGALBKSWOUIEZ-XNHMFJFDSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphoethanolamines [GP02]
LIPID MAPS subclass:	1-(1Z-alkenyl),2-acylglycerophosphoethanolamines [GP0203]
SMILES:	CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O[C@H](CO/C=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283497
LIPID MAPS ID:	LMGP02030001
CHEBI ID:	133646
HMDB ID:	HMDB0005780
Chemspider ID:	4446616
METLIN ID:	6548
Plant Metabolite Hub(Pmhub):	MS000009131

Calculated physicochemical properties (?):

Heavy Atoms:	52
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	38
van der Waals Molecular volume:	823.70 Å3 molecule-1
Toplogical Polar Sufrace Area:	117.31 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	7
logP:	13.69
Molar Refractivity:	221.24
Fraction sp3 Carbons:	0.65
sp3 Carbons:	28

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