Details of Acaciaside A
| IUPAC | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (3S,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(2E,6S)-2,6-dimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,7-dienoyl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Canonical Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)[C@]34C[C@@H](C(C[C@H]3C5=CC[C@@H]6[C@]7(CC[C@@H](C([C@@H]7CC[C@]6([C@@]5(C[C@@H]4O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)C)(C)C)OC(=O)/C(=C/CC[C@@](C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O |
| Inchi | NQFDXSJMRYGDAA-DWEOZTDRSA-N |
| PubChem ID | 102094666 |
| Smiles | C=C[C@](C)(CC=CC(C)C(=O)O[C@H]1C[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
ERROR opening https://cactus.nci.nih.gov/chemical/structure/C%3DC%5BC%40%5D%28C%29%28CC%3DCC%28C%29C%28%3DO%29O%5BC%40H%5D1C%5BC%40%5D2%28C%28%3DO%29O%5BC%40%40H%5D3O%5BC%40H%5D%28CO%5BC%40%40H%5D4O%5BC%40%40H%5D%28C%29%5BC%40H%5D%28O%29%5BC%40%40H%5D%28O%29%5BC%40H%5D4O%29%5BC%40%40H%5D%28O%29%5BC%40H%5D%28O%29%5BC%40H%5D3O%5BC%40%40H%5D3OC%5BC%40%40H%5D%28O%29%5BC%40H%5D%28O%29%5BC%40H%5D3O%29%5BC%40%40H%5D%28O%29C%5BC%40%5D3%28C%29C%28%3DCC%5BC%40%40H%5D4%5BC%40%40%5D5%28C%29CC%5BC%40H%5D%28O%5BC%40%40H%5D6O%5BC%40H%5D%28CO%5BC%40%40H%5D7O%5BC%40H%5D%28CO%29%5BC%40%40H%5D%28O%29%5BC%40H%5D%28O%29%5BC%40H%5D7O%29%5BC%40%40H%5D%28O%29%5BC%40H%5D%28O%29%5BC%40H%5D6O%5BC%40%40H%5D6OC%5BC%40H%5D%28O%29%5BC%40H%5D%28O%29%5BC%40H%5D6O%29C%28C%29%28C%29%5BC%40%40H%5D5CC%5BC%40%5D43C%29%5BC%40%40H%5D2CC1%28C%29C%29O%5BC%40%40H%5D1O%5BC%40H%5D%28CO%29%5BC%40%40H%5D%28O%29%5BC%40H%5D%28O%29%5BC%40H%5D1O/file?format=sdf&get3d=True -- C%3DC%5BC%40%5D%28C%29%28CC%3DCC%28C%29C%28%3DO%29O%5BC%40H%5D1C%5BC%40%5D2%28C%28%3DO%29O%5BC%40%40H%5D3O%5BC%40H%5D%28CO%5BC%40%40H%5D4O%5BC%40%40H%5D%28C%29%5BC%40H%5D%28O%29%5BC%40%40H%5D%28O%29%5BC%40H%5D4O%29%5BC%40%40H%5D%28O%29%5BC%40H%5D%28O%29%5BC%40H%5D3O%5BC%40%40H%5D3OC%5BC%40%40H%5D%28O%29%5BC%40H%5D%28O%29%5BC%40H%5D3O%29%5BC%40%40H%5D%28O%29C%5BC%40%5D3%28C%29C%28%3DCC%5BC%40%40H%5D4%5BC%40%40%5D5%28C%29CC%5BC%40H%5D%28O%5BC%40%40H%5D6O%5BC%40H%5D%28CO%5BC%40%40H%5D7O%5BC%40H%5D%28CO%29%5BC%40%40H%5D%28O%29%5BC%40H%5D%28O%29%5BC%40H%5D7O%29%5BC%40%40H%5D%28O%29%5BC%40H%5D%28O%29%5BC%40H%5D6O%5BC%40%40H%5D6OC%5BC%40H%5D%28O%29%5BC%40H%5D%28O%29%5BC%40H%5D6O%29C%28C%29%28C%29%5BC%40%40H%5D5CC%5BC%40%5D43C%29%5BC%40%40H%5D2CC1%28C%29C%29O%5BC%40%40H%5D1O%5BC%40H%5D%28CO%29%5BC%40%40H%5D%28O%29%5BC%40H%5D%28O%29%5BC%40H%5D1O could not be loaded.
| Class | Oleanane triterpenoids |
| Super Class | Triterpenoids |
| Pathways | Terpenoids |