RefMet Compound Details

MW structure37479 (View MW Metabolite Database details)
RefMet nameTrigonelline
Systematic name1-methylpyridin-1-ium-3-carboxylate
SMILESC[n+]1cccc(c1)C(=O)[O-]   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass137.047679 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC7H7NO2View other entries in RefMet with this formula
InChIKeyWWNNZCOKKKDOPX-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassAlkaloids
Main ClassNicotinic acid alkaloids
Sub ClassPyridine alkaloids
Pubchem CID5570
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)