input word = C00042438

Metabolite InformationStructural formula
Name Cynascyroside B
Formula C47H72O18
Mw 924.4718655
CAS RN 217186-41-9
C_ID C00042438 ,
InChIKey UDXYGRVMRBJWDC-CNYOUBAXNA-N
InChICode InChI=1S/C47H72O18/c1-21-26(13-14-57-21)27-11-12-29-28(39(27)50)10-9-25-15-31(30(49)19-47(25,29)5)61-36-16-32(54-6)43(22(2)58-36)63-37-17-33(55-7)44(23(3)59-37)64-38-18-34(56-8)45(24(4)60-38)65-46-42(53)41(52)40(51)35(20-48)62-46/h9,13-14,22-24,27-38,40-46,48-49,51-53H,10-12,15-20H2,1-8H3/t22-,23-,24-,27+,28+,29-,30+,31+,32+,33+,34+,35+,36+,37+,38-,40+,41-,42+,43-,44-,45-,46-,47-/m0/s1
SMILES CO[C@@H]1C[C@@H](O[C@@H]2CC3=CC[C@H]4C(=O)[C@@H](c5ccoc5C)CC[C@@H]4[C@@]3(C)C[C@H]2O)O[C@@H](C)[C@@H]1O[C@@H]1C[C@@H](OC)[C@@H](O[C@H]2C[C@@H](OC)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](C)O2)[C@H](C)O1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeApocynaceaeCynanchum ascyrifolium Ref.
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