Metabolomics Structure Database

 
MW REGNO: 50557
Common Name:(S)-canadine
Systematic Name:(13aS)-9,10-dimethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline
RefMet Name:(S)-Canadine
Synonyms:(13aS)-9,10-dimethoxy-5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline; (S)-canadine; alpha-canadine; canadine l-form [PubChem Synonyms]
Exact Mass:
339.1471 (neutral)    Calculate m/z:
Formula:C20H21NO4
InChIKey:VZTUIEROBZXUFA-INIZCTEOSA-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:COc1ccc2C[C@H]3c4cc5c(cc4CCN3Cc2c1OC)OCO5
Studies:Available studies (via RefMet name)

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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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