Metabolomics Structure Database

 
MW REGNO: 485
Common Name:Myristoleic acid
Systematic Name:9Z-tetradecenoic acid
RefMet Name:Myristoleic acid
Synonyms:cis-9-tetradecenoic acid; C14:1n-5 [PubChem Synonyms]
Exact Mass:
226.1933 (neutral)    Calculate m/z:
Formula:C14H26O2
InChIKey:YWWVWXASSLXJHU-WAYWQWQTSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:Unsaturated fatty acids [FA0103]
Massbank MS spectra:View MS spectra
SMILES:CCCC/C=C\CCCCCCCC(=O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5281119
LIPID MAPS ID:LMFA01030051
CHEBI ID:27781
HMDB ID:HMDB0002000
KEGG ID:C08322
Chemspider ID:4444564
METLIN ID:6424
Plant Metabolite Hub(Pmhub):MS000009618

Calculated physicochemical properties (?):

Heavy Atoms: 16  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 11  
van der Waals Molecular volume: 263.06 Å3 molecule-1  
Toplogical Polar Sufrace Area: 37.30 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 2  
logP: 4.55  
Molar Refractivity: 68.62  
Fraction sp3 Carbons: 0.79  
sp3 Carbons: 11  

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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