Metabolomics Structure Database

 
MW REGNO: 31
Common Name:Pelargonic acid
Systematic Name:nonanoic acid
Synonyms:Nonylic acid; C9:0 [PubChem Synonyms]
Exact Mass:
158.1307 (neutral)    Calculate m/z:
Formula:C9H18O2
InChIKey:FBUKVWPVBMHYJY-UHFFFAOYSA-N
LIPID MAPS Category:Fatty Acyls [LMFA]
LIPID MAPS mainclass:Fatty Acids and Conjugates [LMFA01]
LIPID MAPS subclass:Straight chain fatty acids [LMFA0101]
MoNA MS spectra:View spectra
Studies:Available studies

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External database links:

PubChem CID:8158
LIPID MAPS ID:LMFA01010009
CHEBI ID:29019
HMDB ID:HMDB0000847
KEGG ID:C01601
Chemspider ID:7866
METLIN ID:5810
BMRB ID:bmse000499
MetaCyc ID:CPD-8505

Calculated physicochemical properties (?):

Heavy Atoms: 11  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 7  
van der Waals Molecular volume: 179.20 Å3 molecule-1  
Toplogical Polar Sufrace Area: 37.30 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 2  
logP: 2.82  
Molar Refractivity: 45.63  
Fraction sp3 Carbons: 0.89  
sp3 Carbons: 8  

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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