Details of Tragopogonsaponin D
| IUPAC | (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Canonical Smiles | C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)OC(=O)/C=C/C7=CC(=C(C=C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)O)C)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)C(=O)O)O)O)O |
| Inchi | VPRXKSGJJTXNTG-IILVBNMYSA-N |
| PubChem ID | 131752256 |
| Smiles | COc1cc(/C=C/C(=O)O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
ERROR opening https://cactus.nci.nih.gov/chemical/structure/COc1cc%28/C%3DC/C%28%3DO%29O%5BC%40H%5D2%5BC%40H%5D%28OC%28%3DO%29%5BC%40%5D34CCC%28C%29%28C%29C%5BC%40H%5D3C3%3DCCC5%5BC%40%40%5D6%28C%29CC%5BC%40H%5D%28O%5BC%40%40H%5D7OC%28C%28%3DO%29O%29%5BC%40%40H%5D%28O%29%5BC%40H%5D%28O%29%5BC%40H%5D7O%29C%28C%29%28C%29C6CC%5BC%40%40%5D5%28C%29%5BC%40%5D3%28C%29C%5BC%40H%5D4O%29OC%5BC%40H%5D%28O%29%5BC%40%40H%5D2O%29ccc1O%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 -- COc1cc%28/C%3DC/C%28%3DO%29O%5BC%40H%5D2%5BC%40H%5D%28OC%28%3DO%29%5BC%40%5D34CCC%28C%29%28C%29C%5BC%40H%5D3C3%3DCCC5%5BC%40%40%5D6%28C%29CC%5BC%40H%5D%28O%5BC%40%40H%5D7OC%28C%28%3DO%29O%29%5BC%40%40H%5D%28O%29%5BC%40H%5D%28O%29%5BC%40H%5D7O%29C%28C%29%28C%29C6CC%5BC%40%40%5D5%28C%29%5BC%40%5D3%28C%29C%5BC%40H%5D4O%29OC%5BC%40H%5D%28O%29%5BC%40%40H%5D2O%29ccc1O%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 |