input word = C00055226

Metabolite InformationStructural formula
Name Azaspiracid 8
Formula C47H71NO13
Mw 857.49254136
CAS RN 629656-53-7
C_ID C00055226
InChIKey LCGPIDBQPBWJQC-ZTOUAEGKSA-N
InChICode InChI=1S/C47H71NO13/c1-25-18-35-41-37(23-45(59-41)28(4)17-26(2)24-48-45)57-44(21-25,56-35)22-27(3)40-30(6)39(51)31(7)47(53,60-40)42(52)36-20-34-33(54-36)19-29(5)46(58-34)16-15-43(61-46)14-10-12-32(55-43)11-8-9-13-38(49)50/h8,10-11,14,25-26,28-37,39-42,48,51-53H,3,9,12-13,15-24H2,1-2,4-7H3,(H,49,50)/b11-8+/t25-,26+,28-,29+,30+,31-,32-,33+,34+,35+,36-,37+,39-,40-,41+,42+,43+,44-,45-,46-,47-/m1/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(C=CC[C@@H](/C=C/CCC(=O)O)O5)O4)[C@@H](C)C[C@@H]3O2)[C@H](C)[C@H](O)[C@@H]1C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
--Mytilus edulis Ref.
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