input word = C00055216

Metabolite InformationStructural formula
Name Azaspiracid 13
Formula C46H69NO14
Mw 859.47180592
CAS RN 1021443-10-6
C_ID C00055216
InChIKey FPRLKUYZVWNGGA-JYWVRNBOSA-N
InChICode InChI=1S/C46H69NO14/c1-24-15-35-40-37(22-44(59-40)27(4)14-25(2)23-47-44)57-43(19-24,56-35)20-26(3)39-29(6)32(49)21-45(53,60-39)41(52)36-18-34-33(54-36)16-28(5)46(58-34)13-12-42(61-46)11-7-8-31(55-42)10-9-30(48)17-38(50)51/h7-10,24-25,27-37,39-41,47-49,52-53H,3,11-23H2,1-2,4-6H3,(H,50,51)/b10-9+/t24-,25+,27-,28+,29-,30?,31-,32-,33+,34+,35+,36-,37+,39+,40+,41+,42-,43-,44-,45+,46+/m0/s1
SMILES OC(CC(O)/C=C/[C@H]1O[C@@]2(CC[C@@]3(O[C@@]4(C[C@](O[C@]4([H])C[C@H]3C)([C@@H](O)[C@@]5(O)C[C@H](O)[C@H](C)[C@@H](C(C[C@]67O[C@@H]([C@]8([H])[C@](O7)(C[C@@]9([C@@H](C)C[C@@H](C)CN9)O8)[H])C[C@H](C)C6)=C)O5)[H])[H])O2)CC=C1)=O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
--Mytilus edulis Ref.
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