Metabolomics Structure Database

 
MW REGNO: 16395
Common Name:PE(22:1(11Z)/0:0)
Systematic Name:1-(11Z-docosenoyl)-glycero-3-phosphoethanolamine
RefMet Name:PE 22:1(11Z)/0:0
Synonyms: [PubChem Synonyms]
Exact Mass:
535.3638 (neutral)    Calculate m/z:
Formula:C27H54NO7P
InChIKey:YIRCYBYHGSZKPX-XCMWCYMESA-N
LIPID MAPS Category:Glycerophospholipids [GP]
LIPID MAPS mainclass:Glycerophosphoethanolamines [GP02]
LIPID MAPS subclass:Monoacylglycerophosphoethanolamines [GP0205]
SMILES:CCCCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:52925142
LIPID MAPS ID:LMGP02050023
CHEBI ID:188026

Calculated physicochemical properties (?):

Heavy Atoms: 36  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 28  
van der Waals Molecular volume: 562.74 Å3 molecule-1  
Toplogical Polar Sufrace Area: 128.31 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 7  
logP: 8.18  
Molar Refractivity: 148.00  
Fraction sp3 Carbons: 0.89  
sp3 Carbons: 24  

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

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