input word = C00057874

Metabolite InformationStructural formula
Name Solidagosaponin IX
Formula C42H68O16
Mw 828.45073613
CAS RN 139035-26-0
C_ID C00057874
InChIKey JXTJUYPVXICIKO-UHFFFAOYSA-N
InChICode InChI=1S/C42H68O16/c1-37(2)11-12-42(36(53)54)20(13-37)19-7-8-25-38(3)14-21(46)33(39(4,18-45)24(38)9-10-40(25,5)41(19,6)15-26(42)47)58-35-31(52)29(50)32(23(17-44)56-35)57-34-30(51)28(49)27(48)22(16-43)55-34/h7,20-35,43-52H,8-18H2,1-6H3,(H,53,54)
SMILES OC1C(OC2OC(CO)C(OC3C(O)C(O)C(O)C(CO)O3)C(O)C2O)C(C)(CO)C(CCC4(C)C5CC=C6C4(C)CC(O)C7(C(O)=O)C6CC(C)(C)CC7)C5(C)C1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeSolidago virga-aurea Ref.
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