Details of Oenothein A
| IUPAC | [1-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[[11,37-diformyl-4,5,6,14,21,22,25,26,30,31,32,44,45,46,49,50,56-heptadecahydroxy-9,17,35,41,53,59-hexaoxo-12,38-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,16,28,36,40,54,60-octaoxanonacyclo[37.11.6.413,27.03,8.018,23.029,34.042,47.048,52.024,58]hexaconta-1(50),3,5,7,18,20,22,24,26,29,31,33,42,44,46,48,51,57-octadecaen-20-yl]oxy]-3,4,5-trihydroxybenzoate |
| Canonical Smiles | C1C(C2C(C(OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC(C(COC(=O)C6=CC(=C(C(=C65)O)O)OC7=C(C(=C(C=C7C(=O)OC(C=O)C(C8C(COC(=O)C9=CC(=C(C(=C9C3=C(C(=C(C=C3C(=O)O8)O)O)O)O)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)C(C(OC(=O)C3=CC(=C(C(=C3OC3=C(C(=C(C(=C3)C(=O)O1)C1=C(C(=C(C=C1C(=O)O2)O)O)O)O)O)O)O)O)C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O |
| Inchi | BJKKYEKHHYWTQZ-UHFFFAOYSA-N |
| PubChem ID | 16129729 |
| Smiles | O=CC(OC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c3cc(c(O)c1O)Oc1c(cc(O)c(O)c1O)C(=O)OC(C=O)C(OC(=O)c1cc(O)c(O)c(O)c1)C1OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(c(O)c4O)Oc4c(cc(O)c(O)c4O)C(=O)OC(C=O)C(OC(=O)c4cc(O)c(O)c(O)c4)C(OC3=O)C(O)COC2=O)C(=O)OCC1O)C(OC(=O)c1cc(O)c(O)c(O)c1)C1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)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%29c1Oc1cc2c%28c%28O%29c1O%29-c1c3cc%28c%28O%29c1O%29Oc1c%28cc%28O%29c%28O%29c1O%29C%28%3DO%29OC%28C%3DO%29C%28OC%28%3DO%29c1cc%28O%29c%28O%29c%28O%29c1%29C1OC%28%3DO%29c4cc%28O%29c%28O%29c%28O%29c4-c4c%28cc%28c%28O%29c4O%29Oc4c%28cc%28O%29c%28O%29c4O%29C%28%3DO%29OC%28C%3DO%29C%28OC%28%3DO%29c4cc%28O%29c%28O%29c%28O%29c4%29C%28OC3%3DO%29C%28O%29COC2%3DO%29C%28%3DO%29OCC1O%29C%28OC%28%3DO%29c1cc%28O%29c%28O%29c%28O%29c1%29C1OC%28%3DO%29c2cc%28O%29c%28O%29c%28O%29c2-c2c%28cc%28O%29c%28O%29c2O%29C%28%3DO%29OCC1O/file?format=sdf&get3d=True -- O%3DCC%28OC%28%3DO%29c1cc%28O%29c%28O%29c%28O%29c1Oc1cc2c%28c%28O%29c1O%29-c1c3cc%28c%28O%29c1O%29Oc1c%28cc%28O%29c%28O%29c1O%29C%28%3DO%29OC%28C%3DO%29C%28OC%28%3DO%29c1cc%28O%29c%28O%29c%28O%29c1%29C1OC%28%3DO%29c4cc%28O%29c%28O%29c%28O%29c4-c4c%28cc%28c%28O%29c4O%29Oc4c%28cc%28O%29c%28O%29c4O%29C%28%3DO%29OC%28C%3DO%29C%28OC%28%3DO%29c4cc%28O%29c%28O%29c%28O%29c4%29C%28OC3%3DO%29C%28O%29COC2%3DO%29C%28%3DO%29OCC1O%29C%28OC%28%3DO%29c1cc%28O%29c%28O%29c%28O%29c1%29C1OC%28%3DO%29c2cc%28O%29c%28O%29c%28O%29c2-c2c%28cc%28O%29c%28O%29c2O%29C%28%3DO%29OCC1O could not be loaded.
| Class | Gallotannins |
| Super Class | Phenolic acids (C6-C1) |
| Pathways | Shikimates and Phenylpropanoids |