Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52905
Common Name:	Acebutolol hydrochloride
Systematic Name:	N-{3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}butanamide hydrochloride
RefMet Name:	Acebutolol hydrochloride
Synonyms:	(+-)-3'-acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide monohydrochloride; 3'-acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide hydrochloride; Acebutolol hydrochloride; dl-1-(2-acetyl-4-butyramidophenoxy)-2-hydroxy-3-isopropylaminopropane hydrochloride [PubChem Synonyms]
Exact Mass:	372.1816 (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:	C18H29ClN2O4
InChIKey:	KTUFKADDDORSSI-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	Alkyl-phenylketones [C0004298]
MoNA MS spectra:	View MS spectra
SMILES:	CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O.Cl
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	441307
CHEBI ID:	2380
KEGG ID:	C07677
EPA CompTox DB:	DTXCID8028006

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