Metabolomics Structure Database

 
MW REGNO: 41929
Common Name:Entacapone
Systematic Name:(2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
RefMet Name:Entacapone
Synonyms: [PubChem Synonyms]
Exact Mass:
305.1012 (neutral)    Calculate m/z:
Formula:C14H15N3O5
InChIKey:JRURYQJSLYLRLN-BJMVGYQFSA-N
ClassyFire superclass:Phenylpropanoids and polyketides [C0000261]
ClassyFire class:Cinnamic acids and derivatives [C0000476]
ClassyFire subclass:Hydroxycinnamic acids and derivatives [C0001391]
ClassyFire direct parent:Hydroxycinnamic acids and derivatives [C0001391]
Massbank MS spectra:View MS spectra
SMILES:CCN(CC)C(=O)/C(=C/c1cc(O)c(O)c(c1)[N+]([O-])=O)/C#N
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 22  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 5  
van der Waals Molecular volume: 283.33 Å3 molecule-1  
Toplogical Polar Sufrace Area: 127.70 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 8  
logP: 2.35  
Molar Refractivity: 78.92  
Fraction sp3 Carbons: 0.29  
sp3 Carbons: 4  

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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