Metabolomics Structure Database

 
MW REGNO: 26
Common Name:Butyric acid
Systematic Name:Butanoic acid
RefMet Name:Butyric acid
Synonyms:Butanoate; C4:0 [PubChem Synonyms]
Exact Mass:
88.0524 (neutral)    Calculate m/z:
Formula:C4H8O2
InChIKey:FERIUCNNQQJTOY-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
SMILES:CCCC(=O)O
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 6  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 2  
van der Waals Molecular volume: 92.70 Å3 molecule-1  
Toplogical Polar Sufrace Area: 37.30 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 2  
logP: 0.87  
Molar Refractivity: 22.54  
Fraction sp3 Carbons: 0.75  
sp3 Carbons: 3  

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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