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 O=C1C=C(C)[C@]2([H])[C@@](C[C@](O[C@](C[C@@H](C)[C@](O[C@](C[C@](O[C@](C/C=C[C@](O[C@](C[C@](O[C@H](CC(CO)CS(C[C@@H](C(O)=O)NC(CCCCCCCCCCCCC)=O)=O)C[C@@H]3O)([H])[C@@]3(C)O4)([H])[C@@]4([H])C5)([H])[C@@]5([H])O6)(C)[C@@]6([H])C7)([H])[C@@]7(C)O8)([H])[C@@]8(C)CC9)([H])[C@@]9([H])O%10)([H])[C@@]%10([H])C%11)([H])[C@@]%11(C)O2)([H])O1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
--Perna canaliculus Ref.
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