input word = C00057715

Metabolite InformationStructural formula
Name Pectenotoxin 3
Formula C47H68O15
Mw 872.4558215
CAS RN 97560-25-3
C_ID C00057715
InChIKey BFHAYPLBUQVNNJ-NDSWTVHJSA-N
InChICode InChI=1S/C47H68O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,25,27-29,31-40,50-51,53H,7-8,11-19,21-24H2,1-6H3/b10-9-,26-20-/t27-,28+,29+,31-,32+,33-,34+,35-,36-,37-,38+,39+,40-,42-,43-,44-,45+,46-,47+/m0/s1
SMILES CC(C=C[C@](O1)([H])[C@@](O2)([H])C[C@@]1([H])[C@]3(O)[C@H](O)[C@@H](CCO3)C)=C[C@@H](C[C@@]4(CC[C@@](O4)([H])[C@@]56CC[C@](C=O)(O6)C[C@@](O5)([H])[C@@](O7)([H])C(C[C@]7([C@@H](O)[C@](O8)([H])CCC98CCC[C@@](O9)([H])[C@H](C2=O)C)C)=O)C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
--Dinophysis acuminata Ref.
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