| Name |
Pacific ciguatoxin |
| Formula |
C60H86O19 |
| Mw |
1110.57633057 |
| CAS RN |
11050-21-8 |
| C_ID |
C00055236
|
| InChIKey |
VYVRIXWNTVOIRD-LRHBOZQDSA-N |
| InChICode |
InChI=1S/C60H86O19/c1-28-19-42-44(22-48-54(76-42)30(3)52(65)58-55(77-48)29(2)31(4)60(79-58)25-33(63)27-67-60)73-46-24-51-59(5,78-47(46)20-28)50(64)23-45-36(74-51)11-7-6-10-35-37(71-45)15-16-39-38(69-35)17-18-40-43(70-39)21-49-57(75-40)53(66)56-41(72-49)12-8-9-34(68-56)14-13-32(62)26-61/h6-9,13-18,28-58,61-66H,10-12,19-27H2,1-5H3/b7-6-,14-13+/t28-,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60-/m1/s1 |
| SMILES |
[H][C@]1(O[C@@H](/C=C/[C@H](O)CO)C=CC2)[C@@]2([H])O[C@]3([H])C[C@]4([H])O[C@@]5([H])[C@](O[C@@](C/C=CC[C@@](O[C@@](C[C@]([H])(O[C@@](C[C@@](O[C@@]([C@@H](C)[C@H](C)[C@]6(OC[C@@H](O)C6)O7)([H])[C@]7([H])[C@@H](O)[C@@H]8C)([H])[C@]8([H])O9)([H])[C@]9([H])C[C@@H](C)C%10)[C@]%10([H])O%11)([H])[C@]%11(C)[C@H](O)C%12)([H])[C@]%12([H])O%13)([H])[C@]%13([H])C=C5)([H])C=C[C@]4(O[C@]3([C@@H]1O)[H])[H] |
| Start Substs in Alk. Biosynthesis (Prediction) |
|
| Organism |
| Kingdom |
Family |
Species |
Reference |
| - | - | Gambierdiscus toxicus | Ref. |
| - | - | Gymnothorax javanicus  | Ref. |
|
|
zoom in
| Organism | Gymnothorax javanicus |
|---|
| Reference | Scheuer, P.J.Bioact. Mol., 1989, 10, 265 (occur) |
|---|
|
