input word = C00039057

Metabolite InformationStructural formula
Name Durantanin III
(-)-Durantanin III
Formula C58H94O27
Mw 1222.5982478
CAS RN 213261-67-7
C_ID C00039057 ,
InChIKey HNIWIDMUMXYNCL-YVGLMHEENA-N
InChICode InChI=1S/C58H94O27/c1-22-33(65)36(68)39(71)48(78-22)82-44-28(63)20-76-47(42(44)74)81-43-23(2)79-49(41(73)38(43)70)83-45-34(66)27(62)19-77-51(45)85-52(75)58-14-13-53(3,4)15-25(58)24-9-10-31-54(5)16-26(61)46(84-50-40(72)37(69)35(67)29(18-59)80-50)55(6,21-60)30(54)11-12-56(31,7)57(24,8)17-32(58)64/h9,22-23,25-51,59-74H,10-21H2,1-8H3/t22-,23-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34-,35+,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47-,48-,49-,50-,51-,54-,55-,56+,57+,58+/m0/s1
SMILES [C@H]1([C@@H]([C@]([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@]([C@@H](C2)O)(CCC(C1)(C)C)C(=O)O[C@@H]1OC[C@@H]([C@@H]([C@@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@@H]1OC[C@H]([C@H](O[C@@H]2O[C@H]([C@@H]([C@H]([C@H]2O)O)O)C)[C@H]1O)O)O)O)O)O)C)C)C)(CO)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeVerbenaceaeDuranta repens Ref.
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