Metabolomics Structure Database

 
MW REGNO: 2024
Common Name:D-Glucaric acid
Systematic Name:2S,3S,4S,5R-tetrahydroxy-hexanedioic acid
RefMet Name:Glucaric acid
Synonyms: [PubChem Synonyms]
Exact Mass:
210.0376 (neutral)    Calculate m/z:
Formula:C6H10O8
InChIKey:DSLZVSRJTYRBFB-LLEIAEIESA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:Dicarboxylic acids [FA0117]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:OC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O |&1:3,5,7,9|
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 14  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 5  
van der Waals Molecular volume: 177.40 Å3 molecule-1  
Toplogical Polar Sufrace Area: 155.52 Å2 molecule-1  
Hydrogen Bond Donors: 6  
Hydrogen Bond Acceptors: 8  
logP: -2.26  
Molar Refractivity: 41.35  
Fraction sp3 Carbons: 0.67  
sp3 Carbons: 4  

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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