Metabolomics Structure Database

 
MW REGNO: 69750
Common Name:Propantheline chloride
Systematic Name:diisopropyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]ammonium;chloride
RefMet Name:Propantheline chloride
Synonyms:AC1L9EL5; C11762 [PubChem Synonyms]
Exact Mass:
403.1914 (neutral)    Calculate m/z:
Formula:C23H30ClNO3
InChIKey:BCKRMIBTFWVFEV-UHFFFAOYSA-M
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Benzopyrans [C0000123]
ClassyFire subclass:1-benzopyrans [C0003410]
ClassyFire direct parent:Xanthenes [C0000200]
SMILES:CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc12)C(C)C.[Cl-]
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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