input word = C00050325

Metabolite InformationStructural formula
Name Aferoside B
(-)-Aferoside B
Formula C46H72O17
Mw 896.47695088
CAS RN 197151-32-9
C_ID C00050325 ,
InChIKey VTZQIDMQFKKHPM-BACZNMHQNA-N
InChICode InChI=1S/C46H72O17/c1-21-9-14-46(56-18-21)22(2)32-30(63-46)16-29-27-8-7-25-15-26(10-12-43(25,5)28(27)11-13-44(29,32)6)59-41-38(62-40-34(51)33(50)36(23(3)57-40)58-24(4)49)35(52)37(31(17-47)60-41)61-42-39(53)45(54,19-48)20-55-42/h7,21-23,26-42,47-48,50-54H,8-20H2,1-6H3/t21-,22+,23+,26+,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43+,44+,45-,46-/m1/s1
SMILES CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@H](C)CO8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H]2O)O[C@H]1C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCostaceaeCostus afer Ref.
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