Identification

PhytoHub ID
PHUB001378
Name
Trigonelline
Synonyms
  • caffearine
  • coffearin
  • gynesine
  • N-methylnicotinate
  • Nicotinic acid betaine
CAS Number
535-83-1
Average Mass
137.136
Monoisotopic Mass
137.047678473
Chemical Formula
C7H7NO2
IUPAC Name
trigonelline
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)
3.23e-01 g/l
LogS (ALOGPS)
-2.77
LogP (ALOGPS)
-3.30
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
44.01
Refractivity
48.1498
Polarizability
13.401438455568746
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
2.7829632948236522
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Taxonomy

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

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

Metabolism

No metabolism information available

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