input word = C00031340

Metabolite InformationStructural formula
Name Secomycalolide A
Formula C47H68N4O16
Mw 944.46303216
CAS RN 869668-95-1
C_ID C00031340 ,
InChIKey VVLACDRGEMFXAP-SDGNPFLPNA-N
InChICode InChI=1S/C47H68N4O16/c1-27(18-19-37(56)29(3)43(66-32(6)53)28(2)20-21-51(7)26-52)39(61-9)23-40(31(5)38(60-8)16-13-17-41(57)62-10)67-42(58)22-33(54)14-12-15-36(55)30(4)44(63-11)34-24-64-46(49-34)35-25-65-47(50-35)45(48)59/h12-13,15,17,20-21,24-31,33,38-40,43-44,54H,14,16,18-19,22-23H2,1-11H3,(H2,48,59)/b15-12+,17-13+,21-20+/t27-,28+,29-,30-,31+,33-,38-,39-,40-,43+,44-/m0/s1
SMILES C(=O)N(C)/C=C/[C@@H](C)[C@@H](OC(=O)C)[C@H](C(=O)CC[C@@H]([C@@H](OC)C[C@@H]([C@@H]([C@@H](OC)C/C=C/C(=O)OC)C)OC(=O)C[C@H](C/C=C/C(=O)[C@H](C)[C@H](OC)c1coc(n1)c1nc(oc1)C(=O)N)O)C)C
Start Substs in Alk. Biosynthesis (Prediction) L-Tyr Secologanin
Organism
Kingdom Family Species Reference
--Mycale sp. Ref.
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