Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37939
Common Name:	Metoprolol
Systematic Name:	{2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl}(propan-2-yl)amine
RefMet Name:	Metoprolol
Synonyms:	[PubChem Synonyms]
Exact Mass:	267.1834 (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:	C15H25NO3
InChIKey:	IUBSYMUCCVWXPE-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Phenols
ClassyFire subclass:	Tyrosols and derivatives
ClassyFire direct parent:	Tyrosols and derivatives
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)NCC(COc1ccc(cc1)CCOC)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4171
CHEBI ID:	6904
HMDB ID:	HMDB0001932
KEGG ID:	C07202
Chemspider ID:	4027
METLIN ID:	1250
EPA CompTox DB:	DTXCID503309
Plant Metabolite Hub(Pmhub):	MS000003984

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	9
van der Waals Molecular volume:	274.25 Å3 molecule-1
Toplogical Polar Sufrace Area:	50.72 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	3.04
Molar Refractivity:	79.16
Fraction sp3 Carbons:	0.60
sp3 Carbons:	9

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.