Metabolomics Structure Database

 
MW REGNO: 37288
Common Name:Beta-D-Glucose
Systematic Name:(2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Synonyms: [PubChem Synonyms]
Exact Mass:
180.0634 (neutral)    Calculate m/z:
Formula:C6H12O6
InChIKey:WQZGKKKJIJFFOK-VFUOTHLCSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:Hexoses [C0001498]
Massbank MS spectra:View MS spectra
SMILES:C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O)O1)O)O)O)O
Studies:Available studies(via PubChem CID)

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External database links:

PubChem CID:64689
CHEBI ID:15903
HMDB ID:HMDB0000122
KEGG ID:C00221
Chemspider ID:58238
METLIN ID:3755
MetaCyc ID:GLC
Plant Metabolite Hub(Pmhub):MS000002002

Calculated physicochemical properties (?):

Heavy Atoms: 12  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 1  
van der Waals Molecular volume: 152.74 Å3 molecule-1  
Toplogical Polar Sufrace Area: 112.45 Å2 molecule-1  
Hydrogen Bond Donors: 5  
Hydrogen Bond Acceptors: 6  
logP: -1.50  
Molar Refractivity: 39.04  
Fraction sp3 Carbons: 1.00  
sp3 Carbons: 6  

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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