Metabolomics Structure Database

 
MW REGNO: 437
Common Name:Oleic acid
Systematic Name:9Z-octadecenoic acid
Synonyms:9-octadecylenic acid; cis-9-octadecenoic acid; cis-Oleic acid; cis-Oleate; Oleate; Elaic acid; Elaidoic acid; C18:1n-9 [PubChem Synonyms]
Exact Mass:
282.2559 (neutral)    Calculate m/z:
Formula:C18H34O2
InChIKey:ZQPPMHVWECSIRJ-KTKRTIGZSA-N
LIPID MAPS Category:Fatty Acyls [LMFA]
LIPID MAPS mainclass:Fatty Acids and Conjugates [LMFA01]
LIPID MAPS subclass:Unsaturated fatty acids [LMFA0103]
MoNA MS spectra:View spectra
Studies:Available studies

Select appropriate tab below to view additional details:

Calculated physicochemical properties (?):

Heavy Atoms: 20  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 15  
van der Waals Molecular volume: 332.26 Å3 molecule-1  
Toplogical Polar Sufrace Area: 37.30 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 2  
logP: 6.11  
Molar Refractivity: 87.09  
Fraction sp3 Carbons: 0.83  
sp3 Carbons: 15  

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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