input word = C00049897

Metabolite InformationStructural formula
Name Thiomycalolide A
Formula C57H81N7O20S
Mw 1215.52570881
CAS RN 207227-80-3
C_ID C00049897 ,
InChIKey RVLWNQNWLCPIMQ-OAZQNIOZNA-N
InChICode InChI=1S/C57H81N7O20S/c1-30(14-16-43(68)32(3)52(83-35(6)66)31(2)18-19-64(7)29-65)46(78-9)23-47-34(5)45(77-8)12-11-13-49-61-40(26-80-49)55-63-41(27-82-55)56-62-39(25-81-56)53(79-10)33(4)44(69)22-37(20-36(67)21-51(73)84-47)85-28-42(54(74)59-24-50(71)72)60-48(70)17-15-38(58)57(75)76/h11,13,18-19,25-27,29-34,36-38,42,45-47,52-53,67H,12,14-17,20-24,28,58H2,1-10H3,(H,59,74)(H,60,70)(H,71,72)(H,75,76)/b13-11-,19-18+/t30-,31-,32-,33-,34-,36+,37-,38+,42-,45-,46-,47-,52+,53+/m1/s1
SMILES o1c2nc(c1)c1nc(co1)c1nc(co1)[C@H]([C@@H](C(=O)C[C@@H](C[C@@H](CC(=O)O[C@@H]([C@@H]([C@@H](C/C=C\2)OC)C)C[C@H]([C@@H](CCC(=O)[C@@H](C)[C@H]([C@@H](/C=C/N(C)C=O)C)OC(=O)C)C)OC)O)SC[C@@H](NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)C)OC
Start Substs in Alk. Biosynthesis (Prediction) L-Trp L-Tyr Secologanin
Organism
Kingdom Family Species Reference
--Mycales sp. Ref.
zoom in