Metabolomics Structure Database

 
MW REGNO: 553
Common Name:Linoleic acid
Systematic Name:9Z,12Z-octadecadienoic acid
Synonyms:cis-9, cis-12-octadecadienoic acid; cis,cis-Linoleic acid; cis,cis-9,12-octadecadienoic acid; Linoleate; 9Z,12Z-Linoleic acid; Telfairic acid; C18:2n-6,9 [PubChem Synonyms]
Exact Mass:
280.2402 (neutral)    Calculate m/z:
Formula:C18H32O2
InChIKey:OYHQOLUKZRVURQ-HZJYTTRNSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:Unsaturated fatty acids [FA0103]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:CCCCC/C=C\C/C=C\CCCCCCCC(O)=O
Studies:Available studies

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Calculated physicochemical properties (?):

Heavy Atoms: 20  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 14  
van der Waals Molecular volume: 329.62 Å3 molecule-1  
Toplogical Polar Sufrace Area: 37.30 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 2  
logP: 5.88  
Molar Refractivity: 86.99  
Fraction sp3 Carbons: 0.72  
sp3 Carbons: 13  

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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