| Phytochemical Name : Trigonelline |
| PCNDIDT0097 |
| Pubchem CID : 5570 |
| Molecular formula: C7H7NO2 |
| Canonical SMILES : C[N+]1=CC=CC(=C1)C(=O)[O-] |
Synonymes : Trigonelline|535-83-1|Trigenolline|N-Methylnicotinate|Caffearine|Gynesine|Coffearine|Betain nicotinate|Coffearin|Trigonellin|1-methylpyridinium-3-carboxylate|Betaine nicotinate|Nicotinic acid N-methylbetaine|1-methylpyridin-1-ium-3-carboxylate|1-Methylpyridinio-3-carboxylate|Trigenelline|Caffearin|1-Methyl-3-pyridiniumcarboxylate|N'-Methylnicotinate|N-Methylnicotinic acid|3-Carboxy-1-methylpyridinium hydroxide inner salt|CCRIS 1332|CHEBI:18123|1-methylnicotinate|EINECS 208-620-5|N-methyl-nicotinate|UNII-3NQ9N60I00|BRN 3905114|HSDB 7684|3NQ9N60I00|3-Carboxy-1-methylpyridinium hydroxide, inner salt|3-Carboxy-1-methylpyridinium inner salt|N-Methylnicotinic acid betaine|Pyridinium, 3-carboxy-1-methyl-, hydroxide, inner salt|DTXSID2026230|5-22-02-00143 (Beilstein Handbook Reference)|1-Methyl-Nicotinic Acid Anion(Trigonelline)|1-methylpyridin-1-ium-3-carboxylic acid|TRIGONELLINE (USP-RS)|TRIGONELLINE [USP-RS]|3-Carboxy-1-methylpyridin-1-ium hydroxide|6138-40-5|Trigonelline,(S)|Pyridinium, 3-carboxy-1-methyl-, hydroxide, inner salt, monohydrate|N'-Methylnicotinic acid|TRIGONELLINE [MI]|TRIGONELLINE [HSDB]|MLS002153895|SCHEMBL195666|SPECTRUM1500880|CHEMBL350675|DTXCID906230|HMS2096H08|HMS2234K22|HMS3371K21|HY-N0414|BDBM50548713|CCG-38517|MFCD00054262|NSC714350|AKOS005067859|LS-1330|NSC-714350|SDCCGMLS-0066739.P001|NCGC00095649-01|NCGC00095649-02|NCGC00095649-03|NCGC00095649-04|NCGC00095649-07|AC-34290|AS-17722|SMR001233244|AB00052974|CS-0008944|FT-0689338|1-Methyl-5-(oxylatocarbonyl)pyridinium-3-ide|Pyridinium, 3-carboxy-1-methyl-, inner salt|A14825|C01004|3-carboxy-1-methyl-Pyridinium hydroxide inner salt|Q928965|3-Carboxy-1-methylpyridinium, Hydroxide, Inner salt|TRIGONELLINE (CONSTITUENT OF FENUGREEK SEED)|W-105723|TRIGONELLINE (CONSTITUENT OF FENUGREEK SEED) [DSC] |
| Structure | |
| 3D structure | 2D structure |
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| Log Po/w (iLOGP) : -3.110 |
| Log Po/w (XLOGP3) : 0.510 |
| Log Po/w (WLOGP) : -1.130 |
| Log Po/w (MLOGP) : 0.330 |
| Log Po/w (SILICOS-IT) : 0.360 |
| Consensus Log Po/w : -0.610 |

