Metabolomics Structure Database

 
MW REGNO: 37089
Common Name:D-Glucuronic acid
Systematic Name:(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
194.0427 (neutral)    Calculate m/z:
Formula:C6H10O7
InChIKey:AEMOLEFTQBMNLQ-WAXACMCWSA-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]
NP-MRD NMR spectra:View NMR spectra
SMILES:[C@@H]1([C@@H]([C@@H](C(=O)O)O[C@@H]([C@@H]1O)O)O)O
Studies:Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:444791
CHEBI ID:42717
HMDB ID:HMDB0000127
KEGG ID:C00191
Chemspider ID:392615
METLIN ID:161
NP-MRD ID(NMR):NP0001381
EPA CompTox DB:DTXCID60208065
Plant Metabolite Hub(Pmhub):MS000001072

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  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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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