Metabolomics Structure Database

 
MW REGNO: 27141
Common Name:Cephalocerone
Systematic Name:4,5-Methylenedioxy-6-hydroxyaurone
RefMet Name:Cephalocerone
Synonyms:(Z)-4-Hydroxy-7-(phenylmethylene)-furo[3,2-e]-1,3-benzodioxol-8(7H)-one [PubChem Synonyms]
Exact Mass:
282.0528 (neutral)    Calculate m/z:
Formula:C16H10O5
InChIKey:KLYHONUCJQKOKE-SDQBBNPISA-N
LIPID MAPS Category:Polyketides [PK]
LIPID MAPS mainclass:Flavonoids [PK12]
LIPID MAPS subclass:Aurone flavonoids [PK1213]
SMILES:c1ccc(cc1)/C=C/C(=O)c2c(cc(c3c2OCO3)O)O1
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5281293
LIPID MAPS ID:LMPK12130053
CHEBI ID:1749
KEGG ID:C08722
MetaCyc ID:CPD-7034
Plant Metabolite Hub(Pmhub):MS000020137

Calculated physicochemical properties (?):

Heavy Atoms: 21  
Rings: 4  
Aromatic Rings: 2  
Rotatable Bonds: 1  
van der Waals Molecular volume: 236.95 Å3 molecule-1  
Toplogical Polar Sufrace Area: 71.20 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 5  
logP: 2.74  
Molar Refractivity: 73.61  
Fraction sp3 Carbons: 0.06  
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

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