Metabolomics Structure Database

 
MW REGNO: 42816
Common Name:Quinine
Systematic Name:(R)-[(1S,2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol
RefMet Name:Quinine
Synonyms: [PubChem Synonyms]
Exact Mass:
324.1838 (neutral)    Calculate m/z:
Formula:C20H24N2O2
InChIKey:LOUPRKONTZGTKE-WZBLMQSHSA-N
ClassyFire superclass:Alkaloids and derivatives [C0000279]
ClassyFire class:Cinchona alkaloids [C0002246]
ClassyFire subclass:Cinchona alkaloids [C0002246]
ClassyFire direct parent:Aromatic heteropolycyclic compounds
Massbank MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2ccc(cc12)OC)O
Studies:Available studies (via RefMet name)

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Human Pathway links:

REACTOME pathways containing this metabolite

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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