Details of Aculeatiside A
| IUPAC | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-5'-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Canonical Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]19CC[C@@](O9)(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Inchi | CAQVTBKPDXKPJU-MYGODHAOSA-N |
| PubChem ID | 101203395 |
| Smiles | C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O |
ERROR opening https://cactus.nci.nih.gov/chemical/structure/C%5BC%40%40H%5D1O%5BC%40%40H%5D%28O%5BC%40%40H%5D2%5BC%40H%5D%28O%29%5BC%40%40H%5D%28O%5BC%40%40H%5D3O%5BC%40%40H%5D%28C%29%5BC%40H%5D%28O%29%5BC%40%40H%5D%28O%29%5BC%40H%5D3O%29%5BC%40H%5D%28O%5BC%40H%5D3CC%5BC%40%40%5D4%28C%29C%28%3DCC%5BC%40H%5D5%5BC%40%40H%5D6C%5BC%40%40H%5D7O%5BC%40%5D8%28CC%5BC%40%40%5D%28C%29%28CO%5BC%40%40H%5D9O%5BC%40H%5D%28CO%29%5BC%40%40H%5D%28O%29%5BC%40H%5D%28O%29%5BC%40H%5D9O%29O8%29%5BC%40%40H%5D%28C%29%5BC%40%40H%5D7%5BC%40%40%5D6%28C%29CC%5BC%40%40H%5D54%29C3%29O%5BC%40%40H%5D2CO%29%5BC%40H%5D%28O%29%5BC%40H%5D%28O%29%5BC%40H%5D1O/file?format=sdf&get3d=True -- C%5BC%40%40H%5D1O%5BC%40%40H%5D%28O%5BC%40%40H%5D2%5BC%40H%5D%28O%29%5BC%40%40H%5D%28O%5BC%40%40H%5D3O%5BC%40%40H%5D%28C%29%5BC%40H%5D%28O%29%5BC%40%40H%5D%28O%29%5BC%40H%5D3O%29%5BC%40H%5D%28O%5BC%40H%5D3CC%5BC%40%40%5D4%28C%29C%28%3DCC%5BC%40H%5D5%5BC%40%40H%5D6C%5BC%40%40H%5D7O%5BC%40%5D8%28CC%5BC%40%40%5D%28C%29%28CO%5BC%40%40H%5D9O%5BC%40H%5D%28CO%29%5BC%40%40H%5D%28O%29%5BC%40H%5D%28O%29%5BC%40H%5D9O%29O8%29%5BC%40%40H%5D%28C%29%5BC%40%40H%5D7%5BC%40%40%5D6%28C%29CC%5BC%40%40H%5D54%29C3%29O%5BC%40%40H%5D2CO%29%5BC%40H%5D%28O%29%5BC%40H%5D%28O%29%5BC%40H%5D1O could not be loaded.
| Class | Furostane steroids |
| Super Class | Steroids |
| Pathways | Terpenoids |