Metabolomics Structure Database

 
MW REGNO: 50529
Common Name:(S)-N-methylcanadine
Systematic Name:(13aS)-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolinium
RefMet Name:(S)-N-Methylcanadine
Synonyms: [PubChem Synonyms]
Exact Mass:
354.1705 (neutral)    Calculate m/z:
Formula:C21H24NO4
InChIKey:IPABSWBNWMXCHM-LBOXEOMUSA-N
ClassyFire superclass:Alkaloids and derivatives [C0000279]
ClassyFire class:Protoberberine alkaloids and derivatives [C0001909]
ClassyFire subclass:Protoberberine alkaloids and derivatives [C0001909]
ClassyFire direct parent:Aromatic heteropolycyclic compounds
SMILES:C[N+]12CCc3cc4c(cc3[C@@H]2Cc2ccc(c(c2C1)OC)OC)OCO4
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 26  
Rings: 5  
Aromatic Rings: 2  
Rotatable Bonds: 2  
van der Waals Molecular volume: 319.90 Å3 molecule-1  
Toplogical Polar Sufrace Area: 41.06 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 5  
logP: 3.52  
Molar Refractivity: 97.51  
Fraction sp3 Carbons: 0.43  
sp3 Carbons: 9  

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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