Metabolomics Structure Database

 
MW REGNO: 49590
Common Name:Desethylchloroquine
Systematic Name:{4-[(7-chloroquinolin-4-yl)amino]pentyl}(ethyl)amine
RefMet Name:Desethylchloroquine
Synonyms: [PubChem Synonyms]
Exact Mass:
291.1502 (neutral)    Calculate m/z:
Formula:C16H22ClN3
InChIKey:MCYUUUTUAAGOOT-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Quinolines and derivatives [C0001253]
ClassyFire subclass:Aminoquinolines and derivatives [C0000053]
ClassyFire direct parent:4-aminoquinolines [C0004537]
SMILES:CCNCCCC(C)Nc1cc[n]c2cc(Cl)ccc21
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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