| Name |
Brevetoxin B4b |
| Formula |
C69H109NO18S |
| Mw |
1271.73653642 |
| CAS RN |
260270-44-8 |
| C_ID |
C00054992
|
| InChIKey |
SZLQDAWKHKBNOD-RGHWADDPSA-N |
| InChICode |
InChI=1S/C69H109NO18S/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-24-60(73)70-45(64(75)76)40-89(77)39-43(38-71)30-44-31-54(72)69(8)58(78-44)33-50-51(85-69)32-49-46(79-50)23-22-26-65(4)59(82-49)37-68(7)57(86-65)35-56-66(5,88-68)27-25-47-62(84-56)41(2)28-48-53(80-47)36-67(6)55(81-48)34-52-63(87-67)42(3)29-61(74)83-52/h22-23,29,41,43-59,62-63,71-72H,9-21,24-28,30-40H2,1-8H3,(H,70,73)(H,75,76)/b23-22-/t41-,43?,44-,45+,46-,47+,48+,49+,50+,51-,52+,53-,54+,55-,56+,57-,58-,59-,62-,63-,65+,66-,67+,68+,69+,89?/m1/s1 |
| SMILES |
CCCCCCCCCCCCCCCC(=O)N[C@@H](CS(=O)CC(CO)C[C@@H]1C[C@H](O)[C@]2(C)O[C@@H]3C[C@@H]4O[C@@H]5C[C@]6(C)O[C@]7(C)CC[C@@H]8O[C@@H]9C[C@]%10(C)O[C@@H]%11C(C)=CC(=O)O[C@H]%11C[C@H]%10O[C@H]9C[C@@H](C)[C@H]8O[C@H]7C[C@H]6O[C@@]5(C)C/C=C[C@H]4O[C@H]3C[C@H]2O1)C(=O)O |
| Start Substs in Alk. Biosynthesis (Prediction) |
|
| Organism |
| Kingdom |
Family |
Species |
Reference |
| - | - | Perna canaliculus  | Ref. |
|
|
zoom in
| Organism | Perna canaliculus |
|---|
| Reference | Murata, K. et al., Tetrahedron, 1998, 54, 735-742 |
|---|
|
