Details of Agavoside I
| IUPAC | (6R,7S,9S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-4-hydroxy-6-methyl-3,5-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one |
| Canonical Smiles | C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)O)O)O[C@H]4[C@@H]([C@H](O[C@H]([C@@H]4O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O[C@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O[C@H]8CC[C@]9([C@H](C8)CCC1C9CC(=O)[C@]2(C1CC1C2[C@@H]([C@](O1)(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)C)CO)CO)CO)O)C)O)O)O |
| Inchi | CBAAURVXZXOKCC-LKICMATPSA-N |
| PubChem ID | 3085146 |
| Smiles | C[C@H]1C2C(CC3C4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@H]9O[C@H](C)[C@@H](O[C@H]%10O[C@H](C)[C@@H](O)[C@H](O)[C@@H]%10O)[C@H](O)[C@@H]9O[C@H]9O[C@H](C)[C@@H](O)[C@H](O)[C@@H]9O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)C4CC(=O)[C@@]32C)O[C@]1(O)CC[C@@H](C)CO[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%5BC%40H%5D1C2C%28CC3C4CC%5BC%40H%5D5C%5BC%40%40H%5D%28O%5BC%40%40H%5D6O%5BC%40H%5D%28CO%29%5BC%40H%5D%28O%5BC%40%40H%5D7O%5BC%40H%5D%28CO%29%5BC%40%40H%5D%28O%5BC%40%40H%5D8O%5BC%40H%5D%28CO%29%5BC%40%40H%5D%28O%29%5BC%40H%5D%28O%5BC%40H%5D9O%5BC%40H%5D%28C%29%5BC%40%40H%5D%28O%5BC%40H%5D%10O%5BC%40H%5D%28C%29%5BC%40%40H%5D%28O%29%5BC%40H%5D%28O%29%5BC%40%40H%5D%10O%29%5BC%40H%5D%28O%29%5BC%40%40H%5D9O%5BC%40H%5D9O%5BC%40H%5D%28C%29%5BC%40%40H%5D%28O%29%5BC%40H%5D%28O%29%5BC%40%40H%5D9O%29%5BC%40H%5D8O%5BC%40%40H%5D8OC%5BC%40%40H%5D%28O%29%5BC%40H%5D%28O%29%5BC%40H%5D8O%29%5BC%40H%5D%28O%29%5BC%40H%5D7O%29%5BC%40H%5D%28O%29%5BC%40H%5D6O%29CC%5BC%40%5D5%28C%29C4CC%28%3DO%29%5BC%40%40%5D32C%29O%5BC%40%5D1%28O%29CC%5BC%40%40H%5D%28C%29CO%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%5BC%40H%5D1C2C%28CC3C4CC%5BC%40H%5D5C%5BC%40%40H%5D%28O%5BC%40%40H%5D6O%5BC%40H%5D%28CO%29%5BC%40H%5D%28O%5BC%40%40H%5D7O%5BC%40H%5D%28CO%29%5BC%40%40H%5D%28O%5BC%40%40H%5D8O%5BC%40H%5D%28CO%29%5BC%40%40H%5D%28O%29%5BC%40H%5D%28O%5BC%40H%5D9O%5BC%40H%5D%28C%29%5BC%40%40H%5D%28O%5BC%40H%5D%10O%5BC%40H%5D%28C%29%5BC%40%40H%5D%28O%29%5BC%40H%5D%28O%29%5BC%40%40H%5D%10O%29%5BC%40H%5D%28O%29%5BC%40%40H%5D9O%5BC%40H%5D9O%5BC%40H%5D%28C%29%5BC%40%40H%5D%28O%29%5BC%40H%5D%28O%29%5BC%40%40H%5D9O%29%5BC%40H%5D8O%5BC%40%40H%5D8OC%5BC%40%40H%5D%28O%29%5BC%40H%5D%28O%29%5BC%40H%5D8O%29%5BC%40H%5D%28O%29%5BC%40H%5D7O%29%5BC%40H%5D%28O%29%5BC%40H%5D6O%29CC%5BC%40%5D5%28C%29C4CC%28%3DO%29%5BC%40%40%5D32C%29O%5BC%40%5D1%28O%29CC%5BC%40%40H%5D%28C%29CO%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 | Furostane steroids |
| Super Class | Steroids |
| Pathways | Terpenoids |