Details of AVENACIN-A-1
| IUPAC | [21-formyl-17-hydroxy-9-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-20-yl] 2-(methylamino)benzoate |
| Canonical Smiles | CC12CCC(C(C1CCC3(C2CC4C5(C3(CC(C6(C5CC(C(C6)OC(=O)C7=CC=CC=C7NC)(C)C=O)C)O)C)O4)C)(C)CO)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O |
| Inchi | SYXUBXTYGFJFEH-UHFFFAOYSA-N |
| PubChem ID | 174808 |
| Smiles | CNc1ccccc1C(=O)OC1CC2(C)C(O)CC3(C)C4(C)CCC5C(C)(CO)C(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CC4OC43C2CC1(C)C=O |
ERROR opening https://cactus.nci.nih.gov/chemical/structure/CNc1ccccc1C%28%3DO%29OC1CC2%28C%29C%28O%29CC3%28C%29C4%28C%29CCC5C%28C%29%28CO%29C%28OC6OCC%28OC7OC%28CO%29C%28O%29C%28O%29C7O%29C%28O%29C6OC6OC%28CO%29C%28O%29C%28O%29C6O%29CCC5%28C%29C4CC4OC43C2CC1%28C%29C%3DO/file?format=sdf&get3d=True -- CNc1ccccc1C%28%3DO%29OC1CC2%28C%29C%28O%29CC3%28C%29C4%28C%29CCC5C%28C%29%28CO%29C%28OC6OCC%28OC7OC%28CO%29C%28O%29C%28O%29C7O%29C%28O%29C6OC6OC%28CO%29C%28O%29C%28O%29C6O%29CCC5%28C%29C4CC4OC43C2CC1%28C%29C%3DO could not be loaded.
| Class | Oleanane triterpenoids |
| Super Class | Triterpenoids |
| Pathways | Terpenoids |