Metabolomics Structure Database

 
MW REGNO: 37943
Common Name:Salbutamol
Systematic Name:4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol
RefMet Name:Salbutamol
Synonyms: [PubChem Synonyms]
Exact Mass:
239.1521 (neutral)    Calculate m/z:
Formula:C13H21NO3
InChIKey:NDAUXUAQIAJITI-LBPRGKRZSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Benzyl alcohols [C0000033]
ClassyFire direct parent:Benzyl alcohols [C0000033]
Massbank MS spectra:View MS spectra
SMILES:CC(C)(C)NC[C@@H](c1ccc(c(c1)CO)O)O
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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