input word = C00029924

Metabolite InformationStructural formula
Name Cesdiurin III
Formula C46H76O21
Mw 964.48790949
CAS RN 1071987-38-6
C_ID C00029924 ,
InChIKey QMNINOGDSJIPEQ-FUDBADCVNA-N
InChICode InChI=1S/C46H76O21/c1-18(17-61-41-36(57)33(54)30(51)25(14-47)63-41)8-11-46(60-5)19(2)28-40(67-46)32(53)29-21-7-6-20-12-24(23(50)13-45(20,4)22(21)9-10-44(28,29)3)62-42-38(59)35(56)39(27(16-49)65-42)66-43-37(58)34(55)31(52)26(15-48)64-43/h6,18-19,21-43,47-59H,7-17H2,1-5H3/t18-,19+,21-,22+,23-,24-,25-,26-,27-,28+,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39+,40-,41-,42-,43+,44+,45+,46-/m1/s1
SMILES [C@@H]1([C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@@]1([C@H]3[C@@H]([C@H]2[C@@H]1[C@@H]([C@@](O2)(OC)CC[C@H](CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C)C)O)C)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CO)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSolanaceaeCestrum diurnum L Ref.
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