Metabolomics Structure Database

 
MW REGNO: 42858
Common Name:Anisotropine Methylbromide
Systematic Name:(3S)-8,8-dimethyl-3-[(2-propylpentanoyl)oxy]-8-azabicyclo[3.2.1]octan-8-ium bromide
RefMet Name:Anisotropine methylbromide
Synonyms: [PubChem Synonyms]
Exact Mass:
361.1616 (neutral)    Calculate m/z:
Formula:C17H32BrNO2
InChIKey:QSFKGMJOKUZAJM-CNKDKAJDSA-M
ClassyFire superclass:Alkaloids and derivatives [C0000279]
ClassyFire class:Tropane alkaloids [C0000492]
ClassyFire subclass:Tropane alkaloids [C0000492]
ClassyFire direct parent:Aliphatic heteropolycyclic compounds
SMILES:CCCC(CCC)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C.[Br-]
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:657201
CHEBI ID:2739
HMDB ID:HMDB0014658
KEGG ID:C06830
Chemspider ID:10611962

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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