input word = C00050171

Metabolite InformationStructural formula
Name Mycalolide C
Formula C51H72N4O16
Mw 996.49433228
CAS RN 122752-20-9
C_ID C00050171 ,
InChIKey IQWXGENIKCGPFN-ZKEWULNQNA-N
InChICode InChI=1S/C51H72N4O16/c1-29(19-20-42(71-51(61)34(6)62-9)33(5)47(69-35(7)57)30(2)21-22-55(8)28-56)43(64-11)24-44-32(4)41(63-10)17-14-18-45-52-38(26-66-45)49-54-39(27-68-49)50-53-37(25-67-50)48(65-12)31(3)40(59)16-13-15-36(58)23-46(60)70-44/h13-14,16,18,21-22,25-34,36,41-44,47-48,58H,15,17,19-20,23-24H2,1-12H3/b16-13+,18-14-,22-21+/t29-,30+,31-,32+,33-,34+,36-,41-,42+,43-,44-,47+,48-/m0/s1
SMILES CO[C@H]1C/C=Cc2nc(co2)-c2nc(co2)-c2nc(co2)[C@@H](OC)[C@@H](C)C(=O)/C=C/C[C@H](O)CC(=O)O[C@@H](C[C@H](OC)[C@@H](C)CC[C@@H](OC(=O)[C@@H](C)OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)/C=C/N(C)C=O)[C@@H]1C
Start Substs in Alk. Biosynthesis (Prediction) L-Trp L-Tyr Secologanin
Organism
Kingdom Family Species Reference
--Mycale magellanica Ref.
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