input word = C00033496

Metabolite InformationStructural formula
Name Withanoside VIII
Formula C46H72O20
Mw 944.46169474
CAS RN 500722-19-0
C_ID C00033496 ,
InChIKey DBAUCVYBKAWXNM-CHCVKOMTNA-N
InChICode InChI=1S/C46H72O20/c1-18-11-27(63-41(58)23(18)15-60-16-29-33(50)35(52)38(55)42(59)64-29)19(2)24-7-8-25-22-6-5-20-12-21(13-31(48)46(20,4)26(22)9-10-45(24,25)3)62-44-40(57)37(54)34(51)30(66-44)17-61-43-39(56)36(53)32(49)28(14-47)65-43/h5,19,21-22,24-40,42-44,47-57,59H,6-17H2,1-4H3/t19-,21+,22-,24+,25-,26-,27+,28+,29+,30+,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,42+,43+,44+,45-,46-/m0/s1
SMILES CC1=C(COC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]23C)C1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSolanaceaeWithania somnifera Ref.
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