Metabolomics Structure Database

 
MW REGNO: 38307
Common Name:Quinone
Systematic Name:cyclohexa-2,5-diene-1,4-dione
RefMet Name:Quinone
Synonyms: [PubChem Synonyms]
Exact Mass:
108.0211 (neutral)    Calculate m/z:
Formula:C6H4O2
InChIKey:AZQWKYJCGOJGHM-UHFFFAOYSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbonyl compounds [C0001831]
ClassyFire direct parent:P-benzoquinones [C0002494]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:O=C1C=CC(=O)C=C1
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:4650
CHEBI ID:16509
HMDB ID:HMDB0003364
KEGG ID:C00472
Chemspider ID:4489
METLIN ID:6905
MetaCyc ID:P-BENZOQUINONE
NP-MRD ID(NMR):NP0000161

Calculated physicochemical properties (?):

Heavy Atoms: 8  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 0  
van der Waals Molecular volume: 107.02 Å3 molecule-1  
Toplogical Polar Sufrace Area: 34.14 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 2  
logP: 0.25  
Molar Refractivity: 28.29  
Fraction sp3 Carbons: 0.00  
sp3 Carbons: 0  

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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