Metabolomics Structure Database

 
MW REGNO: 30
Common Name:Caprylic acid
Systematic Name:octanoic acid
RefMet Name:Caprylic acid
Synonyms:Octylic acid; C8:0 [PubChem Synonyms]
Exact Mass:
144.1150 (neutral)    Calculate m/z:
Formula:C8H16O2
InChIKey:WWZKQHOCKIZLMA-UHFFFAOYSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:Straight chain fatty acids [FA0101]
Massbank MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:CCCCCCCC(=O)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:379
LIPID MAPS ID:LMFA01010008
CHEBI ID:28837
HMDB ID:HMDB0000482
KEGG ID:C06423
Chemspider ID:370
METLIN ID:5469
BMRB ID:bmse000502
MetaCyc ID:CPD-195
NP-MRD ID(NMR):NP0000406
Plant Metabolite Hub(Pmhub):MS000002085

Calculated physicochemical properties (?):

Heavy Atoms: 10  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 6  
van der Waals Molecular volume: 161.90 Å3 molecule-1  
Toplogical Polar Sufrace Area: 37.30 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 2  
logP: 2.43  
Molar Refractivity: 41.01  
Fraction sp3 Carbons: 0.88  
sp3 Carbons: 7  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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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