Details of Malabathrin B
| IUPAC | [(10R,11R,13R,14R,15S)-3,4,5,11,20,21,22-heptahydroxy-8,17-dioxo-13-[(3,4,5-trihydroxybenzoyl)oxymethyl]-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl] 3,4,5-trihydroxy-2-[[(1R,2S,19R,20S,22R)-7,8,9,12,13,28,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-14-yl]oxy]benzoate |
| Canonical Smiles | C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)OC7=C(C(=C(C=C7C(=O)OC8C(OC(C9C8OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O9)O)O)O)O)O)O)O)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| Inchi | VPBDGZJWXALFDK-QWHYFGCJSA-N |
| PubChem ID | 101630852 |
| Smiles | O=C(OCC1OC(O)C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C1OC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)OC1C3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OCC3OC(OC(=O)c3cc(O)c(O)c(O)c3)C1OC2=O)c1cc(O)c(O)c(O)c1 |
ERROR opening https://cactus.nci.nih.gov/chemical/structure/O%3DC%28OCC1OC%28O%29C2OC%28%3DO%29c3cc%28O%29c%28O%29c%28O%29c3-c3c%28cc%28O%29c%28O%29c3O%29C%28%3DO%29OC2C1OC%28%3DO%29c1cc%28O%29c%28O%29c%28O%29c1Oc1cc2c%28c%28O%29c1O%29-c1c%28cc%28O%29c%28O%29c1O%29C%28%3DO%29OC1C3OC%28%3DO%29c4cc%28O%29c%28O%29c%28O%29c4-c4c%28cc%28O%29c%28O%29c4O%29C%28%3DO%29OCC3OC%28OC%28%3DO%29c3cc%28O%29c%28O%29c%28O%29c3%29C1OC2%3DO%29c1cc%28O%29c%28O%29c%28O%29c1/file?format=sdf&get3d=True -- O%3DC%28OCC1OC%28O%29C2OC%28%3DO%29c3cc%28O%29c%28O%29c%28O%29c3-c3c%28cc%28O%29c%28O%29c3O%29C%28%3DO%29OC2C1OC%28%3DO%29c1cc%28O%29c%28O%29c%28O%29c1Oc1cc2c%28c%28O%29c1O%29-c1c%28cc%28O%29c%28O%29c1O%29C%28%3DO%29OC1C3OC%28%3DO%29c4cc%28O%29c%28O%29c%28O%29c4-c4c%28cc%28O%29c%28O%29c4O%29C%28%3DO%29OCC3OC%28OC%28%3DO%29c3cc%28O%29c%28O%29c%28O%29c3%29C1OC2%3DO%29c1cc%28O%29c%28O%29c%28O%29c1 could not be loaded.
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