Identification

PhytoHub ID
PHUB001378
Name
Trigonelline
Systematic Name
Not Available
Synonyms
  • caffearine
  • coffearin
  • gynesine
  • N-methylnicotinate
  • Nicotinic acid betaine
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

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

Taxonomy as Precursor

Family
N-containing compounds
Class
Alkaloids
Sub-class
Miscellaneous alkaloids

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

No spectra information available

Food Sources

NameGroup
AlfalfaHerbs and Spices PublicationsShow
BananaFruit, Tropical fruits PublicationsShow
Brussel sproutsVegetables, Cabbages PublicationsShow
ChickpeaPulses and beans PublicationsShow
CoffeeCoffee and coffee products PublicationsShow
Common peaPulses and beans PublicationsShow
FenugreekHerbs and SpicesShow
LentilsPulses and beans PublicationsShow
OatCereals and cereal products PublicationsShow
PotatoVegetables, TubersShow
PumpkinVegetables, Gourds PublicationsShow
Roasted coffeeCoffee and coffee products PublicationsShow
SpinachVegetables, Leaf vegetables PublicationsShow

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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