Metabolomics Structure Database

 
MW REGNO: 14810
Common Name:PC(P-18:0/18:1(9Z))
Systematic Name:1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine
RefMet Name:PC P-18:0/18:1(9Z)
Synonyms:PC(P-18:0/18:1) [PubChem Synonyms]
Exact Mass:
771.6142 (neutral)    Calculate m/z:
Formula:C44H86NO7P
InChIKey:DSWOVBIRJNAJAF-NVJOKYTBSA-N
LIPID MAPS Category:Glycerophospholipids [GP]
LIPID MAPS mainclass:Glycerophosphocholines [GP01]
LIPID MAPS subclass:1-(1Z-alkenyl),2-acylglycerophosphocholines [GP0103]
SMILES:CCCCCCCCCCCCCCCC/C=COC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=CCCCCCCCC
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:42607428
LIPID MAPS ID:LMGP01030013
CHEBI ID:86241
HMDB ID:HMDB0011243
Chemspider ID:24767518

Calculated physicochemical properties (?):

Heavy Atoms: 53  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 42  
van der Waals Molecular volume: 854.20 Å3 molecule-1  
Toplogical Polar Sufrace Area: 94.12 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 8  
logP: 13.97  
Molar Refractivity: 224.23  
Fraction sp3 Carbons: 0.89  
sp3 Carbons: 39  

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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