Metabolite Trigonelline
- Name
- Trigonelline
- Description
- Not Available
- Structure
Structure for Trigonelline
- Synonyms
- Not Available
- UNII
- 3NQ9N60I00
- CAS number
- Not Available
- Weight
- Average: 137.136
Monoisotopic: 137.047678473 - Chemical Formula
- C7H7NO2
- InChI Key
- WWNNZCOKKKDOPX-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
- IUPAC Name
- 1-methylpyridin-1-ium-3-carboxylate
- SMILES
- C[N+]1=CC=CC(=C1)C([O-])=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 128.5660334 predictedDarkChem Lite v0.1.0 [M-H]- 127.855312 predictedDarkChem Lite v0.1.0 [M-H]- 128.8847334 predictedDarkChem Lite v0.1.0 [M-H]- 119.43494 predictedDeepCCS 1.0 (2019) [M+H]+ 122.923615 predictedDeepCCS 1.0 (2019) [M+Na]+ 131.54533 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0000875
- KEGG Compound
- C01004
- ChemSpider
- 5369
- ChEBI
- 18123
- ChEMBL
- CHEMBL350675
- Wikipedia
- Trigonelline
- Predicted Properties
Property Value Source logP -3.5 Chemaxon pKa (Strongest Acidic) 2.78 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 44.01 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 48.15 m3·mol-1 Chemaxon Polarizability 13.4 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon