Details of Castalin
| IUPAC | 7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione |
| Canonical Smiles | C1=C2C(=C(C(=C1O)O)O)C3=C4C(=C(C(=C3O)O)O)C5=C6C(=C(C(=C5O)O)O)C(C(C(C(C(OC2=O)CO)O)OC4=O)OC6=O)O |
| Inchi | PPUHUWSVCUJGTD-UHFFFAOYSA-N |
| PubChem ID | 99973 |
| Smiles | O=C1OC(CO)C(O)C2OC(=O)c3c(c(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)OC2C4O)-c2c1cc(O)c(O)c2O |
ERROR opening https://cactus.nci.nih.gov/chemical/structure/O%3DC1OC%28CO%29C%28O%29C2OC%28%3DO%29c3c%28c%28O%29c%28O%29c%28O%29c3-c3c%28O%29c%28O%29c%28O%29c4c3C%28%3DO%29OC2C4O%29-c2c1cc%28O%29c%28O%29c2O/file?format=sdf&get3d=True -- O%3DC1OC%28CO%29C%28O%29C2OC%28%3DO%29c3c%28c%28O%29c%28O%29c%28O%29c3-c3c%28O%29c%28O%29c%28O%29c4c3C%28%3DO%29OC2C4O%29-c2c1cc%28O%29c%28O%29c2O could not be loaded.
| Class | Gallotannins |
| Super Class | Phenolic acids (C6-C1) |
| Pathways | Shikimates and Phenylpropanoids |