input word = C00054991

Metabolite InformationStructural formula
Name Brevetoxin B4a
Formula C67H105NO18S
Mw 1243.70523629
CAS RN 260270-43-7
C_ID C00054991
InChIKey KYAFYTFKYPFMOV-FXFSWIJWSA-N
InChICode InChI=1S/C67H105NO18S/c1-9-10-11-12-13-14-15-16-17-18-19-22-58(71)68-43(62(73)74)38-87(75)37-41(36-69)28-42-29-52(70)67(8)56(76-42)31-48-49(83-67)30-47-44(77-48)21-20-24-63(4)57(80-47)35-66(7)55(84-63)33-54-64(5,86-66)25-23-45-60(82-54)39(2)26-46-51(78-45)34-65(6)53(79-46)32-50-61(85-65)40(3)27-59(72)81-50/h20-21,27,39,41-57,60-61,69-70H,9-19,22-26,28-38H2,1-8H3,(H,68,71)(H,73,74)/b21-20-/t39-,41?,42-,43+,44-,45+,46+,47+,48+,49-,50+,51-,52+,53-,54+,55-,56-,57-,60-,61-,63+,64-,65+,66+,67+,87?/m1/s1
SMILES CCCCCCCCCCCCCC(=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.
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