Summary
IMPPAT Phytochemical identifier: IMPPAT3_PHYID000186
Phytochemical name: Trigonelline
Synonymous chemical names:trigonelline(methylbetaine of nicotinic acid, trigonellin, Trigonellin, trigonelline, Trigonelline
External chemical identifiers:CID:CID_5570, ChEMBL:CHEMBL350675, ChEBI: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,1H3InChIKey:
WWNNZCOKKKDOPX-UHFFFAOYSA-NDeepSMILES:
C[n+]ccccc6)C=O)[O-]Functional groups:
cC(=O)[O-], c[n+](C)cLink to spectral information:
MSBNK-MSSJ-MSJ00839, MSBNK-RIKEN_ReSpect-PS102603, MSBNK-RIKEN_ReSpect-PS102601, MSBNK-RIKEN-PR100410, MSBNK-RIKEN-PR100409, MSBNK-MetaboLights-ML005201, MSBNK-MSSJ-MSJ00840, MSBNK-MSSJ-MSJ00838, MSBNK-RIKEN_ReSpect-PS102602, MSBNK-MSSJ-MSJ00836, MSBNK-MSSJ-MSJ00835, MSBNK-MSSJ-MSJ00834, MSBNK-Keio_Univ-KO004205, MSBNK-Keio_Univ-KO004204, MSBNK-Keio_Univ-KO004203, MSBNK-Keio_Univ-KO004202, MSBNK-MSSJ-MSJ00837, MSBNK-Keio_Univ-KO004201
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1cc[nH+]cc1Scaffold Graph/Node level:
C1CCNCC1Scaffold Graph level:
C1CCCCC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesNP-Likeness score: 0.081
Chemical structure download
