Metabolomics Structure Database

 
MW REGNO: 37479
Common Name:Trigonelline
Systematic Name:1-methylpyridin-1-ium-3-carboxylate
RefMet Name:Trigonelline
Synonyms: [PubChem Synonyms]
Exact Mass:
137.0477 (neutral)    Calculate m/z:
Formula:C7H7NO2
InChIKey:WWNNZCOKKKDOPX-UHFFFAOYSA-N
ClassyFire superclass:Alkaloids and derivatives [C0000279]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:C[n+]1cc(ccc1)C([O-])=O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

Calculated physicochemical properties (?):

Heavy Atoms: 10  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 1  
van der Waals Molecular volume: 124.42 Å3 molecule-1  
Toplogical Polar Sufrace Area: 44.01 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 3  
logP: -0.49  
Molar Refractivity: 34.77  
Fraction sp3 Carbons: 0.14  
sp3 Carbons: 1  

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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