Details of RUGOSIN-E
| IUPAC | [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 2-[[(11R,12R)-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-12-[(1S,2R)-3-oxo-1,2-bis[(3,4,5-trihydroxybenzoyl)oxy]propyl]-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoate |
| Canonical Smiles | C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)OC4=C(C(=C(C=C4C(=O)OC5C(C(C6C(O5)COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O)C(C(C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O |
| Inchi | FJVMRJWMETUPFP-AIGHVOLPSA-N |
| PubChem ID | 16129738 |
| Smiles | O=CC(OC(=O)c1cc(O)c(O)c(O)c1)C(OC(=O)c1cc(O)c(O)c(O)c1)C1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(Oc3c(C(=O)OC4OC5COC(=O)c6cc(O)c(O)c(O)c6-c6c(cc(O)c(O)c6O)C(=O)OC5C(OC(=O)c5cc(O)c(O)c(O)c5)C4OC(=O)c4cc(O)c(O)c(O)c4)cc(O)c(O)c3O)c(O)c2O)C(=O)OCC1O |
ERROR opening https://cactus.nci.nih.gov/chemical/structure/O%3DCC%28OC%28%3DO%29c1cc%28O%29c%28O%29c%28O%29c1%29C%28OC%28%3DO%29c1cc%28O%29c%28O%29c%28O%29c1%29C1OC%28%3DO%29c2cc%28O%29c%28O%29c%28O%29c2-c2c%28cc%28Oc3c%28C%28%3DO%29OC4OC5COC%28%3DO%29c6cc%28O%29c%28O%29c%28O%29c6-c6c%28cc%28O%29c%28O%29c6O%29C%28%3DO%29OC5C%28OC%28%3DO%29c5cc%28O%29c%28O%29c%28O%29c5%29C4OC%28%3DO%29c4cc%28O%29c%28O%29c%28O%29c4%29cc%28O%29c%28O%29c3O%29c%28O%29c2O%29C%28%3DO%29OCC1O/file?format=sdf&get3d=True -- O%3DCC%28OC%28%3DO%29c1cc%28O%29c%28O%29c%28O%29c1%29C%28OC%28%3DO%29c1cc%28O%29c%28O%29c%28O%29c1%29C1OC%28%3DO%29c2cc%28O%29c%28O%29c%28O%29c2-c2c%28cc%28Oc3c%28C%28%3DO%29OC4OC5COC%28%3DO%29c6cc%28O%29c%28O%29c%28O%29c6-c6c%28cc%28O%29c%28O%29c6O%29C%28%3DO%29OC5C%28OC%28%3DO%29c5cc%28O%29c%28O%29c%28O%29c5%29C4OC%28%3DO%29c4cc%28O%29c%28O%29c%28O%29c4%29cc%28O%29c%28O%29c3O%29c%28O%29c2O%29C%28%3DO%29OCC1O could not be loaded.
| Class | Gallotannins |
| Super Class | Phenolic acids (C6-C1) |
| Pathways | Shikimates and Phenylpropanoids |