| Name |
Brevetoxin B2 |
| Formula |
C53H79NO17S |
| Mw |
1033.50687084 |
| CAS RN |
173691-95-7 |
| C_ID |
C00054990
|
| InChIKey |
JQZZSWFXESQFCL-NZNVUQSTSA-N |
| InChICode |
InChI=1S/C53H79NO17S/c1-26-13-33-38(21-51(5)40(64-33)19-37-47(70-51)27(2)14-45(57)66-37)63-32-10-12-50(4)41(67-46(26)32)20-42-52(6,71-50)22-44-49(3,69-42)11-8-9-31-34(65-44)17-36-35(62-31)18-43-53(7,68-36)39(56)16-29(61-43)15-28(23-55)24-72(60)25-30(54)48(58)59/h8-9,14,26,28-44,46-47,55-56H,10-13,15-25,54H2,1-7H3,(H,58,59)/b9-8-/t26-,28?,29-,30+,31-,32+,33+,34+,35+,36-,37+,38-,39+,40-,41+,42-,43-,44-,46-,47-,49+,50-,51+,52+,53+,72?/m1/s1 |
| SMILES |
CC1=CC(=O)O[C@H]2C[C@H]3O[C@H]4C[C@@H](C)[C@H]5O[C@H]6C[C@H]7O[C@@]8(C)C/C=C[C@H]9O[C@H]%10C[C@H]%11O[C@H](CC(CO)CS(=O)C[C@H](N)C(=O)O)C[C@H](O)[C@]%11(C)O[C@@H]%10C[C@@H]9O[C@@H]8C[C@]7(C)O[C@]6(C)CC[C@@H]5O[C@@H]4C[C@]3(C)O[C@H]12 |
| 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 |
|---|
|
