Summary

IMPPAT Phytochemical identifier: IMPHY005839

Phytochemical name: Trigonelline

Synonymous chemical names:
trigonellin, trigonelline, trigonelline(methylbetaine of nicotinic acid

External chemical identifiers:
CID:5570, ChEMBL:CHEMBL350675, ChEBI:18123, FDASRS:3NQ9N60I00, SureChEMBL:SCHEMBL195666, MolPort-002-495-927

---

Chemical structure information

SMILES:
C[n+]1cccc(c1)C(=O)[O-]

InChI:
InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3

InChIKey:
WWNNZCOKKKDOPX-UHFFFAOYSA-N

DeepSMILES:
C[n+]ccccc6)C=O)[O-]

Functional groups:
cC(=O)[O-], c[n+](c)C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc[nH+]cc1

Scaffold Graph/Node level:
C1CCNCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: 0.081

---

Chemical structure download