Details of RUGOSIN-A
| IUPAC | 3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(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-21-yl]oxy]benzoic acid |
| Canonical Smiles | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)O)O)O)O)O)O)O)O)O |
| Inchi | OMQLRKHSGHBOQC-DQLQDYHGSA-N |
| PubChem ID | 16132354 |
| Smiles | O=C(OC1OC2COC(=O)c3cc(Oc4c(C(=O)O)cc(O)c(O)c4O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 |
ERROR opening https://cactus.nci.nih.gov/chemical/structure/O%3DC%28OC1OC2COC%28%3DO%29c3cc%28Oc4c%28C%28%3DO%29O%29cc%28O%29c%28O%29c4O%29c%28O%29c%28O%29c3-c3c%28cc%28O%29c%28O%29c3O%29C%28%3DO%29OC2C%28OC%28%3DO%29c2cc%28O%29c%28O%29c%28O%29c2%29C1OC%28%3DO%29c1cc%28O%29c%28O%29c%28O%29c1%29c1cc%28O%29c%28O%29c%28O%29c1/file?format=sdf&get3d=True -- O%3DC%28OC1OC2COC%28%3DO%29c3cc%28Oc4c%28C%28%3DO%29O%29cc%28O%29c%28O%29c4O%29c%28O%29c%28O%29c3-c3c%28cc%28O%29c%28O%29c3O%29C%28%3DO%29OC2C%28OC%28%3DO%29c2cc%28O%29c%28O%29c%28O%29c2%29C1OC%28%3DO%29c1cc%28O%29c%28O%29c%28O%29c1%29c1cc%28O%29c%28O%29c%28O%29c1 could not be loaded.
| Class | Gallotannins |
| Super Class | Phenolic acids (C6-C1) |
| Pathways | Shikimates and Phenylpropanoids |