Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	16375
Common Name:	PE(16:0/0:0)
Systematic Name:	1-hexadecanoyl-sn-glycero-3-phosphoethanolamine
Synonyms:	LPE(16:0/0:0); 16:0 LYSO-PE; 1-palmitoyl-phosphatidylethenolamine; Hexadecanoic acid, 3-[[(2-aminoethoxy)hydroxyphosphinyl]oxy]-2-hydroxypropyl ester, (R)-; 1-Palmitoyl-sn-glycerol-3-L-alpha-phosphorylethanolamine; 1-Palmitoyl-sn-glycerophosphatidylethanolamine [PubChem Synonyms]
Exact Mass:	453.2855 (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:	C21H44NO7P
InChIKey:	YVYMBNSKXOXSKW-HXUWFJFHSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphoethanolamines [GP02]
LIPID MAPS subclass:	Monoacylglycerophosphoethanolamines [GP0205]
Massbank MS spectra:	View MS spectra
SMILES:	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9547069
LIPID MAPS ID:	LMGP02050002
CHEBI ID:	73004
HMDB ID:	HMDB0011503
Chemspider ID:	7826019
Plant Metabolite Hub(Pmhub):	MS000013800

Calculated physicochemical properties (?):

Heavy Atoms:	30
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	23
van der Waals Molecular volume:	461.58 Å3 molecule-1
Toplogical Polar Sufrace Area:	128.31 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	7
logP:	6.06
Molar Refractivity:	120.40
Fraction sp3 Carbons:	0.95
sp3 Carbons:	20

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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