Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43142
Common Name:	Alprenolol
Systematic Name:	{2-hydroxy-3-[2-(prop-2-en-1-yl)phenoxy]propyl}(propan-2-yl)amine
RefMet Name:	Alprenolol
Synonyms:	[PubChem Synonyms]
Exact Mass:	249.1729 (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:	C15H23NO2
InChIKey:	PAZJSJFMUHDSTF-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenol ethers [C0002341]
ClassyFire subclass:	Phenol ethers [C0002341]
ClassyFire direct parent:	Aromatic homomonocyclic compounds
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C=CCc1ccccc1OCC(CNC(C)C)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2119
CHEBI ID:	51211
HMDB ID:	HMDB0015004
Chemspider ID:	2035
NP-MRD ID(NMR):	NP0040670
EPA CompTox DB:	DTXCID8025127
Plant Metabolite Hub(Pmhub):	MS000000484

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