Metabolomics Structure Database

MW REGNO: 38521
Common Name:N-Methyltryptamine
Systematic Name:[2-(1H-indol-3-yl)ethyl](methyl)amine
RefMet Name:N-Methyltryptamine
Synonyms: [PubChem Synonyms]
Exact Mass:
174.1157 (neutral)    Calculate m/z:
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Indoles and derivatives [C0000211]
ClassyFire subclass:Tryptamines and derivatives [C0000183]
ClassyFire direct parent:Tryptamines and derivatives [C0000183]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:6088
CHEBI ID:28136
KEGG ID:C06213
Chemspider ID:5863
NP-MRD ID(NMR):NP0036327
EPA CompTox DB:DTXCID20132337
Plant Metabolite Hub(Pmhub):MS000000443

Calculated physicochemical properties (?):

Heavy Atoms: 13  
Rings: 2  
Aromatic Rings: 2  
Rotatable Bonds: 3  
van der Waals Molecular volume: 163.78 Å3 molecule-1  
Toplogical Polar Sufrace Area: 27.82 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 0  
logP: 2.06  
Molar Refractivity: 56.35  
Fraction sp3 Carbons: 0.27  
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