Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43147
Common Name:	Terbutaline
Systematic Name:	5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol
RefMet Name:	Terbutaline
Synonyms:	[PubChem Synonyms]
Exact Mass:	225.1365 (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:	C12H19NO3
InChIKey:	XWTYSIMOBUGWOL-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Phenolic lipids
LIPID MAPS subclass:	Resorcinols
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)(C)NCC(c1cc(cc(c1)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5403
CHEBI ID:	9449
HMDB ID:	HMDB0015009
KEGG ID:	C07129
Chemspider ID:	5210
EPA CompTox DB:	DTXCID001310
Plant Metabolite Hub(Pmhub):	MS000000690

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