Trigonelline
precursor
Showing entry for Trigonelline
Identification
- PhytoHub ID
- PHUB001378
- Name
- Trigonelline
- Systematic Name
- Trigonelline
- Synonyms
- 1-Methylpyridin-1-ium-3-carboxylate
- caffearine
- coffearin
- gynesine
- N-methylnicotinate
- Nicotinic acid betaine
- Nicotinic acid N-methylbetaine
- Trigenolline
- CAS Number
- 535-83-1
- Average Mass
- 137.138
- Monoisotopic Mass
- 137.047678469
- Chemical Formula
- C7H7NO2
- IUPAC Name
- 1-methylpyridin-1-ium-3-carboxylate
- InChI Key
- WWNNZCOKKKDOPX-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
- SMILES
C[N+]1=CC=CC(=C1)C([O-])=O
- Structure
Structure for Trigonelline
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 44.01
- Refractivity
- 48.1498
- Polarizability
- 13.396805495919708
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- 3.3829632948236523
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 18123
- PubChem
- 5570
- Chemistry Dashboard
- DTXSID2026230
- KNApSAcK
- C00001555
- MetaboLights
- MTBLC18123
- FooDB (Compounds)
- FDB002237
- PeakForestCompound
- 000836
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Miscellaneous N-containing compounds
- Sub-class
- Purines and pyrimidines
Taxonomy as Metabolite
- Metabolite Family
- N-containing compound metabolites
- Metabolite Class
- Miscellaneous N-containing compound metabolites
- Metabolite Sub-class
- Unspecified
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Trigonelline | N-containing compounds | Miscellaneous N-containing compounds | Purines and pyrimidines | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Not Available
- Super-class
- Alkaloids and derivatives
- Sub-class
- Not Available
- Direct Parent Name
- Alkaloids and derivatives
- Alternative Parent Names
- ["Azacyclic compounds", "Carboxylic acid salts", "Carboxylic acids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "N-methylpyridinium compounds", "Organic oxides", "Organic salts", "Organonitrogen compounds", "Organooxygen compounds", "Organopnictogen compounds", "Pyridinecarboxylic acids", "Pyridinium derivatives", "Vinylogous amides"]
- External Descriptor Annotations
- ["Pyridine alkaloids", "a small molecule", "alkaloid", "iminium betaine"]
- Substituent Names
- ["Alkaloid or derivatives", "Aromatic heteromonocyclic compound", "Azacycle", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid salt", "Heteroaromatic compound", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "N-methylpyridinium", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organic salt", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Pyridine", "Pyridine carboxylic acid", "Pyridine carboxylic acid or derivatives", "Pyridinium", "Vinylogous amide"]
Spectra from Phytohub
Food Sources
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found