input word = C00049898

Metabolite InformationStructural formula
Name Thiomycalolide B
Formula C62H91N7O23S
Mw 1333.588703
CAS RN 207227-81-4
C_ID C00049898 ,
InChIKey RUUMJBGFCHHXFD-BFYNHWRTNA-N
InChICode InChI=1S/C62H91N7O23S/c1-33(16-18-48(92-62(81)51(85-11)30-82-8)37(5)56(90-38(6)71)34(2)20-21-69(7)32-70)49(84-10)25-50-36(4)47(83-9)14-13-15-53-66-43(28-87-53)59-68-44(29-89-59)60-67-42(27-88-60)57(86-12)35(3)46(73)24-40(22-39(72)23-55(77)91-50)93-31-45(58(78)64-26-54(75)76)65-52(74)19-17-41(63)61(79)80/h13,15,20-21,27-29,32-37,39-41,45,47-51,56-57,72H,14,16-19,22-26,30-31,63H2,1-12H3,(H,64,78)(H,65,74)(H,75,76)(H,79,80)/b15-13-,21-20+/t33-,34-,35-,36+,37+,39+,40-,41+,45+,47+,48-,49+,50-,51+,56+,57+/m1/s1
SMILES COCC(OC)C(=O)OC(CCC(C)C(CC1OC(=O)CC(O)CC(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)CC(=O)C(C)C(OC)c2coc(n2)-c2coc(n2)-c2coc(n2)/C=CCC(OC)C1C)OC)C(C)C(OC(C)=O)C(C)/C=C/N(C)C=O
Start Substs in Alk. Biosynthesis (Prediction) L-Trp L-Tyr Secologanin
Organism
Kingdom Family Species Reference
--Mycales sp. Ref.
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