Metabolomics Structure Database

 
MW REGNO: 49880
Common Name:Glucuronic acid
Systematic Name:(2S,3S,4S,5R)-3,4,5,6-tetrakis(oxidanyl)oxane-2-carboxylic acid
RefMet Name:Glucuronic acid
Synonyms:(2S,3S,4S,5R)-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid [PubChem Synonyms]
Exact Mass:
194.0427 (neutral)    Calculate m/z:
Formula:C6H10O7
InChIKey:AEMOLEFTQBMNLQ-AQKNRBDQSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:Glucuronic acid derivatives [C0002094]
MoNA MS spectra:View MS spectra
SMILES:OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 13  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 1  
van der Waals Molecular volume: 158.89 Å3 molecule-1  
Toplogical Polar Sufrace Area: 129.52 Å2 molecule-1  
Hydrogen Bond Donors: 5  
Hydrogen Bond Acceptors: 7  
logP: -1.70  
Molar Refractivity: 39.10  
Fraction sp3 Carbons: 0.83  
sp3 Carbons: 5  

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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