Details of PUNICALAGIN
| IUPAC | 6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-heptadecahydroxy-2,14,21,33,36,39,54-heptaoxaundecacyclo[33.20.0.04,9.010,19.013,18.016,25.017,22.026,31.038,55.041,46.047,52]pentapentaconta-4,6,8,10,12,16,18,22,24,26,28,30,41,43,45,47,49,51-octadecaene-3,15,20,32,40,53-hexone |
| Canonical Smiles | C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O |
| Inchi | ZJVUMAFASBFUBG-UHFFFAOYSA-N |
| PubChem ID | 16129869 |
| Smiles | O=C1OC2C(O)OC3COC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c5oc(=O)c6c(c(=O)c(=O)c7oc(=O)c4c5c76)-c4c(cc(O)c(O)c4O)C(O)OC3C2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O |
ERROR opening https://cactus.nci.nih.gov/chemical/structure/O%3DC1OC2C%28O%29OC3COC%28%3DO%29c4cc%28O%29c%28O%29c%28O%29c4-c4c%28O%29c%28O%29c5oc%28%3DO%29c6c%28c%28%3DO%29c%28%3DO%29c7oc%28%3DO%29c4c5c76%29-c4c%28cc%28O%29c%28O%29c4O%29C%28O%29OC3C2OC%28%3DO%29c2cc%28O%29c%28O%29c%28O%29c2-c2c1cc%28O%29c%28O%29c2O/file?format=sdf&get3d=True -- O%3DC1OC2C%28O%29OC3COC%28%3DO%29c4cc%28O%29c%28O%29c%28O%29c4-c4c%28O%29c%28O%29c5oc%28%3DO%29c6c%28c%28%3DO%29c%28%3DO%29c7oc%28%3DO%29c4c5c76%29-c4c%28cc%28O%29c%28O%29c4O%29C%28O%29OC3C2OC%28%3DO%29c2cc%28O%29c%28O%29c%28O%29c2-c2c1cc%28O%29c%28O%29c2O could not be loaded.
| Class | Gallotannins |
| Super Class | Phenolic acids (C6-C1) |
| Pathways | Shikimates and Phenylpropanoids |