input word = C00039405

Metabolite InformationStructural formula
Name Ilexoside XLVI
Formula C42H66O16
Mw 826.43508606
CAS RN 148031-72-5
C_ID C00039405 ,
InChIKey PVRGMAUCVQOWGZ-UHFFFAOYNA-N
InChICode InChI=1S/C42H66O16/c1-37(2)13-15-42(36(54)58-34-29(49)26(46)25(45)20(17-43)55-34)16-14-40(5)19(24(42)32(37)51)7-8-22-38(3)11-10-23(39(4,18-44)21(38)9-12-41(22,40)6)56-35-30(50)27(47)28(48)31(57-35)33(52)53/h7,20-32,34-35,43-51H,8-18H2,1-6H3,(H,52,53)/t20-,21+,22-,23-,24-,25+,26+,27-,28+,29-,30-,31+,32+,34+,35-,38-,39-,40-,41+,42+/m0/s1
SMILES C1(CC[C@@]2([C@H]([C@H]1O)C1=CC[C@@H]3[C@]([C@]1(CC2)C)(CC[C@@H]1[C@@]3(CC[C@@H]([C@@]1(C)CO)O[C@H]1O[C@H]([C@@H]([C@@H]([C@@H]1O)O)O)C(=O)O)C)C)C(=O)O[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)CO)O)O)O)(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAquifoliaceaeIlex rotunda Ref.
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