input word = C00057243

Metabolite InformationStructural formula
Name Pectenotoxin 2 secoacid
Formula C47H72O15
Mw 876.48712163
CAS RN 212502-87-9
C_ID C00057243
InChIKey DGIMWLBARADZNP-OKABZCHCSA-N
InChICode InChI=1S/C47H72O15/c1-26(10-11-33-30(48)22-37(56-33)47(54)39(50)28(3)14-20-55-47)21-27(2)23-42(5)16-13-36(60-42)46-19-18-43(6,62-46)25-35(59-46)38-31(49)24-44(7,61-38)40(51)34-12-17-45(58-34)15-8-9-32(57-45)29(4)41(52)53/h10-11,21,27-30,32-40,48,50-51,54H,8-9,12-20,22-25H2,1-7H3,(H,52,53)/b11-10+,26-21+/t27-,28+,29+,30+,32-,33+,34-,35+,36+,37-,38-,39+,40-,42+,43-,44+,45+,46-,47+/m0/s1
SMILES CC(/C=C/[C@H]1O[C@H]([C@@]2(O)OCC[C@@H](C)[C@H]2O)C[C@H]1O)=C[C@H](C)C[C@@]1(C)CC[C@H]([C@@]23CC[C@@](C)(C[C@H]([C@H]4O[C@@](C)([C@@H](O)[C@@H]5CC[C@@]6(CCC[C@@H]([C@@H](C)C(=O)O)O6)O5)CC4=O)O2)O3)O1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
--Perna canaliculus Ref.
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