Details of Betavulgaroside I
| IUPAC | (2S,3R,4aS,5S,8R,8aR)-7-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-(carboxymethoxy)-3,8-dihydroxy-2,4a,5,7,8,8a-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid |
| Canonical Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)OC7[C@@H]([C@@H]8[C@@H]([C@H](O7)C(=O)O)O[C@]([C@H](O8)OCC(=O)O)(C(=O)O)O)O |
| Inchi | UOGGJUUNBPSGHY-LZXYOFOPSA-N |
| PubChem ID | 134692504 |
| Smiles | CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)[C@H]7O[C@@](O)(C(=O)O)[C@@H](OCC(=O)O)O[C@@H]7[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 |
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