Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201132
Common Name:	Albuterol
Systematic Name:	4-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-(hydroxymethyl)phenol
RefMet Name:	Albuterol
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-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Benzyl alcohols
ClassyFire direct parent:	Benzyl alcohols
SMILES:	CC(C)(C)NCC(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:	2083
CHEBI ID:	2549
HMDB ID:	HMDB0001937
Chemspider ID:	1999
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