Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43409
Common Name:	Acebutolol
Systematic Name:	N-(3-acetyl-4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butanamide
RefMet Name:	Acebutolol
Synonyms:	[PubChem Synonyms]
Exact Mass:	336.2049 (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:	C18H28N2O4
InChIKey:	GOEMGAFJFRBGGG-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	Alkyl-phenylketones [C0004298]
Massbank MS spectra:	View MS spectra
SMILES:	CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(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:	1978
CHEBI ID:	2379
HMDB ID:	HMDB0015324
KEGG ID:	C06803
Chemspider ID:	1901
EPA CompTox DB:	DTXCID8028006
Plant Metabolite Hub(Pmhub):	MS000001376

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	10
van der Waals Molecular volume:	340.66 Å3 molecule-1
Toplogical Polar Sufrace Area:	87.66 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	4
logP:	3.51
Molar Refractivity:	96.63
Fraction sp3 Carbons:	0.56
sp3 Carbons:	10

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