Metabolomics Structure Database

 
MW REGNO: 69434
Common Name:Droserone
Systematic Name:4,8-dihydroxy-3-methyl-naphthalene-1,2-dione
RefMet Name:Droserone
Synonyms:AC1L9DBN; SureCN5858407; CHEMBL1915212; CTK1D7682 [PubChem Synonyms]
Exact Mass:
204.0423 (neutral)    Calculate m/z:
Formula:C11H8O4
InChIKey:KILMMLMKSQWMTN-UHFFFAOYSA-N
LIPID MAPS Category:Polyketides
LIPID MAPS mainclass:Aromatic polyketides
LIPID MAPS subclass:Naphthalenes and naphthoquinones
SMILES:CC1C(=O)C(=O)c2c(cccc2O)C=1O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:442739
CHEBI ID:4718
KEGG ID:C10335
EPA CompTox DB:DTXCID701320121
Plant Metabolite Hub(Pmhub):MS000021564

Calculated physicochemical properties (?):

Heavy Atoms: 15  
Rings: 2  
Aromatic Rings: 1  
Rotatable Bonds: 0  
van der Waals Molecular volume: 182.56 Å3 molecule-1  
Toplogical Polar Sufrace Area: 74.60 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 4  
logP: 1.45  
Molar Refractivity: 52.67  
Fraction sp3 Carbons: 0.09  
sp3 Carbons: 1  

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

  logo