input word = C00057886

Metabolite InformationStructural formula
Name Solidagosaponin XIII
Formula C56H88O26
Mw 1176.55638299
CAS RN 142846-87-5
C_ID C00057886
InChIKey GOXZXABAZIMQFL-UHFFFAOYSA-N
InChICode InChI=1S/C56H88O26/c1-23(60)75-31-21-74-48(43(38(31)67)76-24(2)61)82-50(72)56-14-13-51(3,4)15-26(56)25-9-10-33-52(5)16-27(62)45(81-47-42(71)39(68)36(65)29(18-57)77-47)53(6,22-59)32(52)11-12-54(33,7)55(25,8)17-34(56)79-49-44(40(69)37(66)30(19-58)78-49)80-46-41(70)35(64)28(63)20-73-46/h9,26-49,57-59,62-71H,10-22H2,1-8H3
SMILES CC12CC(OC3OC(CO)C(O)C(O)C3OC4OCC(O)C(O)C4O)C5(C(OC6C(OC(C)=O)C(O)C(OC(C)=O)CO6)=O)CCC(C)(C)CC5C1=CCC7C8(C)CC(O)C(OC9C(O)C(O)C(O)C(CO)O9)C(C)(CO)C8CCC27C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeSolidago virga-aurea Ref.
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