Metabolomics Structure Database

 
MW REGNO: 37356
Common Name:Glutaric acid
Systematic Name:pentanedioic acid
RefMet Name:Glutaric acid
Synonyms: [PubChem Synonyms]
Exact Mass:
132.0423 (neutral)    Calculate m/z:
Formula:C5H8O4
InChIKey:JFCQEDHGNNZCLN-UHFFFAOYSA-N
LIPID MAPS Category:Fatty Acyls
LIPID MAPS mainclass:Fatty acids
LIPID MAPS subclass:Dicarboxylic acids
Massbank MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:C(CC(=O)O)CC(=O)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

Calculated physicochemical properties (?):

Heavy Atoms: 9  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 4  
van der Waals Molecular volume: 124.94 Å3 molecule-1  
Toplogical Polar Sufrace Area: 74.60 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 4  
logP: 0.33  
Molar Refractivity: 29.12  
Fraction sp3 Carbons: 0.60  
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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