Metabolomics Structure Database

 
MW REGNO: 46066
Common Name:Graveoline
Systematic Name:2-(2H-1,3-benzodioxol-5-yl)-1-methyl-1,4-dihydroquinolin-4-one
RefMet Name:Graveoline
Synonyms: [PubChem Synonyms]
Exact Mass:
279.0895 (neutral)    Calculate m/z:
Formula:C17H13NO3
InChIKey:COBBNRKBTCBWQP-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Quinolines and derivatives [C0001253]
ClassyFire subclass:Quinolones and derivatives [C0000056]
ClassyFire direct parent:Hydroquinolones [C0001716]
SMILES:CN1c2ccccc2C(=O)C=C1c1cc2OCOc2cc1
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:353825
CHEBI ID:5541
HMDB ID:HMDB0033480
KEGG ID:C10689
Chemspider ID:314099
EPA CompTox DB:DTXCID10277706
Plant Metabolite Hub(Pmhub):MS000021839

Calculated physicochemical properties (?):

Heavy Atoms: 21  
Rings: 4  
Aromatic Rings: 3  
Rotatable Bonds: 1  
van der Waals Molecular volume: 236.77 Å3 molecule-1  
Toplogical Polar Sufrace Area: 44.60 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 4  
logP: 3.83  
Molar Refractivity: 80.86  
Fraction sp3 Carbons: 0.12  
sp3 Carbons: 2  

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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