Metabolomics Structure Database

 
MW REGNO: 43689
Common Name:Methacholine
Systematic Name:[2-(acetyloxy)propyl]trimethylazanium
RefMet Name:Methacholine
Synonyms: [PubChem Synonyms]
Exact Mass:
160.1338 (neutral)    Calculate m/z:
Formula:C8H18NO2
InChIKey:NZWOPGCLSHLLPA-UHFFFAOYSA-N
ClassyFire superclass:Organic nitrogen compounds [C0004707]
ClassyFire class:Organonitrogen compounds [C0000278]
ClassyFire subclass:Quaternary ammonium salts [C0000503]
ClassyFire direct parent:Tetraalkylammonium salts [C0004225]
SMILES:CC(C[N+](C)(C)C)OC(=O)C
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:1993
CHEBI ID:6804
HMDB ID:HMDB0015654
KEGG ID:C07471
Chemspider ID:1916
EPA CompTox DB:DTXCID0026967
Plant Metabolite Hub(Pmhub):MS000007639

Calculated physicochemical properties (?):

Heavy Atoms: 11  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 4  
van der Waals Molecular volume: 174.22 Å3 molecule-1  
Toplogical Polar Sufrace Area: 26.30 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 3  
logP: 1.22  
Molar Refractivity: 45.13  
Fraction sp3 Carbons: 0.88  
sp3 Carbons: 7  

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

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