Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43427
Common Name:	Metipranolol
Systematic Name:	4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}-2,3,6-trimethylphenyl acetate
RefMet Name:	Metipranolol
Synonyms:	[PubChem Synonyms]
Exact Mass:	309.1940 (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:	C17H27NO4
InChIKey:	BQIPXWYNLPYNHW-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenol esters [C0002319]
ClassyFire subclass:	Phenol esters [C0002319]
ClassyFire direct parent:	Aromatic homomonocyclic compounds
SMILES:	CC(C)NCC(COc1cc(C)c(c(C)c1C)OC(=O)C)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	31477
CHEBI ID:	6897
HMDB ID:	HMDB0015345
KEGG ID:	C07915
Chemspider ID:	29193
EPA CompTox DB:	DTXCID2026078
Plant Metabolite Hub(Pmhub):	MS000019701

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	8
van der Waals Molecular volume:	315.00 Å3 molecule-1
Toplogical Polar Sufrace Area:	67.79 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	3.42
Molar Refractivity:	88.61
Fraction sp3 Carbons:	0.59
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