input word = C00055221

Metabolite InformationStructural formula
Name Azaspiracid 3
Formula C46H69NO12
Mw 827.48197668
CAS RN 265996-93-8
C_ID C00055221
InChIKey XGHMSEQYABFWLF-CXNMSKCESA-N
InChICode InChI=1S/C46H69NO12/c1-26-19-35-40-37(24-44(57-40)30(5)18-27(2)25-47-44)55-43(22-26,54-35)23-29(4)39-28(3)13-15-45(51,58-39)41(50)36-21-34-33(52-36)20-31(6)46(56-34)17-16-42(59-46)14-9-11-32(53-42)10-7-8-12-38(48)49/h7,9-11,26-28,30-37,39-41,47,50-51H,4,8,12-25H2,1-3,5-6H3,(H,48,49)/b10-7+/t26-,27+,28-,30-,31+,32+,33+,34+,35+,36-,37+,39-,40+,41-,42-,43-,44-,45+,46+/m0/s1
SMILES C=C(C[C@@]12C[C@@H](C)C[C@@H](O1)[C@H]1O[C@]3(C[C@H]1O2)NC[C@H](C)C[C@@H]3C)[C@H]1O[C@@](O)([C@@H](O)[C@@H]2C[C@H]3O[C@@]4(CC[C@]5(CC=C[C@@H](/C=C/CCC(=O)O)O5)O4)[C@H](C)C[C@H]3O2)CC[C@@H]1C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
--Mytilus edulis Ref.
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