Metabolomics Structure Database

MW REGNO: 37030
Common Name:3-Methoxytyramine
Systematic Name:4-(2-aminoethyl)-2-methoxyphenol
RefMet Name:3-Methoxytyramine
Synonyms: [PubChem Synonyms]
Exact Mass:
167.0946 (neutral)    Calculate m/z:
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Phenols [C0000134]
ClassyFire subclass:Methoxyphenols [C0000190]
ClassyFire direct parent:Methoxyphenols [C0000190]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:1669
CHEBI ID:742324
KEGG ID:C05587
Chemspider ID:1606
BMRB ID:bmse000958
MetaCyc ID:CPD-7650
NP-MRD ID(NMR):NP0001274

Calculated physicochemical properties (?):

Heavy Atoms: 12  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 3  
van der Waals Molecular volume: 161.66 Å3 molecule-1  
Toplogical Polar Sufrace Area: 55.48 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 2  
logP: 1.19  
Molar Refractivity: 47.91  
Fraction sp3 Carbons: 0.33  
sp3 Carbons: 3  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite


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