Metabolomics Structure Database

 
MW REGNO: 57474
Common Name:(R)-2-hydroxybutyric acid
Systematic Name:(2R)-2-hydroxybutanoic acid
RefMet Name:2R-Hydroxybutyric acid
Synonyms:(R)-2-hydroxybutanoic acid; D-2-hydroxybutanoic acid; D-2-hydroxybutyric acid [PubChem Synonyms]
Exact Mass:
104.0473 (neutral)    Calculate m/z:
Formula:C4H8O3
InChIKey:AFENDNXGAFYKQO-GSVOUGTGSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:Hydroxy fatty acids [FA0105]
NP-MRD NMR spectra:View NMR spectra
SMILES:CC[C@H](C(=O)O)O
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 7  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 2  
van der Waals Molecular volume: 101.49 Å3 molecule-1  
Toplogical Polar Sufrace Area: 57.53 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 3  
logP: 0.13  
Molar Refractivity: 24.45  
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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