Metabolomics Structure Database

 
MW REGNO: 52189
Common Name:9,10-phenanthroquinone
Systematic Name:phenanthrene-9,10-dione
RefMet Name:9,10-Phenanthroquinone
Synonyms:9,10-phenanthrenequinone [PubChem Synonyms]
Exact Mass:
208.0524 (neutral)    Calculate m/z:
Formula:C14H8O2
InChIKey:YYVYAPXYZVYDHN-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Phenanthrenes and derivatives [C0000025]
ClassyFire subclass:Phenanthraquinones [C0002571]
ClassyFire direct parent:Phenanthraquinones [C0002571]
Massbank MS spectra:View MS spectra
SMILES:c1ccc2c(c1)c1ccccc1C(=O)C2=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:6763
CHEBI ID:37454
HMDB ID:HMDB0256391
KEGG ID:C03243
Plant Metabolite Hub(Pmhub):MS000010699

Calculated physicochemical properties (?):

Heavy Atoms: 16  
Rings: 3  
Aromatic Rings: 2  
Rotatable Bonds: 0  
van der Waals Molecular volume: 188.34 Å3 molecule-1  
Toplogical Polar Sufrace Area: 34.14 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 2  
logP: 2.73  
Molar Refractivity: 60.54  
Fraction sp3 Carbons: 0.00  
sp3 Carbons: 0  

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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