Metabolomics Structure Database

MDLMOL SDF CSV TSV

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: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
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]
MoNA 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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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	123600
CHEBI ID:	8746
HMDB ID:	HMDB0001937
KEGG ID:	C11770
Chemspider ID:	110192
METLIN ID:	799
Plant Metabolite Hub(Pmhub):	MS000000684

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