Details of Tomatine
| IUPAC | (2S,5S)-2-[(2S,5R)-2-[(3R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,6S,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Canonical Smiles | C[C@H]1C2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6C(C([C@H](C(O6)CO)O[C@H]7C(C([C@@H](C(O7)CO)O)O[C@H]8C(C([C@@H](CO8)O)O)O)O[C@H]9C(C([C@@H](C(O9)CO)O)O)O)O)O)C)C)O[C@@]11CCC(CN1)C |
| Inchi | REJLGAUYTKNVJM-UJADTSEKSA-N |
| PubChem ID | 133612499 |
| Smiles | CC1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6OC(CO)[C@H](O[C@@H]7OC(CO)[C@@H](O)C(O[C@@H]8OC[C@@H](O)C(O)C8O)C7O[C@@H]7OC(CO)[C@@H](O)C(O)C7O)C(O)C6O)CC[C@]5(C)[C@H]4CC[C@]3(C)C1[C@@H]2C |
| Class | Pseudoalkaloids, Tetrahydroisoquinoline alkaloids |
| Super Class | Terpenoids |
| Pathways | Alkaloids |