Details of ELLAGITANNIN
| IUPAC | [(8R,9S,27R,29S,30R,36R,37S,38S)-2,3,14,15,16,19,20,21,36,37-decahydroxy-6,11,24,32,35-pentaoxo-36-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-1(39),2,4,12,14,16,18,20,22,33-decaen-29-yl] 3,4,5-trihydroxybenzoate |
| Canonical Smiles | CC(=O)CC1(C(=O)C=C2C3C1(OC4=C3C(=CC(=C4O)O)C(=O)OC5C6COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)OC5C(C(O6)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC2=O)O)O)O)O)O)O)O)O |
| Inchi | DVBQHEGQMJLCBQ-VFBNLJSFSA-N |
| PubChem ID | 10033935 |
| Smiles | CC(=O)CC1(O)C(=O)C=C2C(=O)OC3C(OC(=O)c4cc(O)c(O)c(O)c4)OC4COC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)OC3C4OC(=O)c3cc(O)c(O)c4c3C2C1(O)O4 |
ERROR opening https://cactus.nci.nih.gov/chemical/structure/CC%28%3DO%29CC1%28O%29C%28%3DO%29C%3DC2C%28%3DO%29OC3C%28OC%28%3DO%29c4cc%28O%29c%28O%29c%28O%29c4%29OC4COC%28%3DO%29c5cc%28O%29c%28O%29c%28O%29c5-c5c%28cc%28O%29c%28O%29c5O%29C%28%3DO%29OC3C4OC%28%3DO%29c3cc%28O%29c%28O%29c4c3C2C1%28O%29O4/file?format=sdf&get3d=True -- CC%28%3DO%29CC1%28O%29C%28%3DO%29C%3DC2C%28%3DO%29OC3C%28OC%28%3DO%29c4cc%28O%29c%28O%29c%28O%29c4%29OC4COC%28%3DO%29c5cc%28O%29c%28O%29c%28O%29c5-c5c%28cc%28O%29c%28O%29c5O%29C%28%3DO%29OC3C4OC%28%3DO%29c3cc%28O%29c%28O%29c4c3C2C1%28O%29O4 could not be loaded.
| Class | Gallotannins |
| Super Class | Phenolic acids (C6-C1) |
| Pathways | Shikimates and Phenylpropanoids |