Details of Acerotin
| IUPAC | (3R,4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-acetyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-[(2E,4E)-6-methylocta-2,4-dienoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Canonical Smiles | CCC(C)/C=C/C=C/C(=O)O[C@H]1[C@@H]([C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2CC1(C)C)C)C(=O)O)OC(=O)C |
| Inchi | ALAHCCNBNLEPFO-FYUBKEQJSA-N |
| PubChem ID | 101967127 |
| Smiles | CCC(C)=CC=CCC(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C |
ERROR opening https://cactus.nci.nih.gov/chemical/structure/CCC%28C%29%3DCC%3DCCC%28%3DO%29O%5BC%40H%5D1%5BC%40H%5D%28OC%28C%29%3DO%29%5BC%40%5D2%28C%28%3DO%29O%29CC%5BC%40%5D3%28C%29C%28%3DCC%5BC%40%40H%5D4%5BC%40%40%5D5%28C%29CC%5BC%40H%5D%28O%29C%28C%29%28C%29%5BC%40%40H%5D5CC%5BC%40%5D43C%29%5BC%40%40H%5D2CC1%28C%29C/file?format=sdf&get3d=True -- CCC%28C%29%3DCC%3DCCC%28%3DO%29O%5BC%40H%5D1%5BC%40H%5D%28OC%28C%29%3DO%29%5BC%40%5D2%28C%28%3DO%29O%29CC%5BC%40%5D3%28C%29C%28%3DCC%5BC%40%40H%5D4%5BC%40%40%5D5%28C%29CC%5BC%40H%5D%28O%29C%28C%29%28C%29%5BC%40%40H%5D5CC%5BC%40%5D43C%29%5BC%40%40H%5D2CC1%28C%29C could not be loaded.
| Class | Oleanane triterpenoids, Limonoids |
| Super Class | Triterpenoids |
| Pathways | Terpenoids |