input word = C00057885

Metabolite InformationStructural formula
Name Solidagosaponin XII
Formula C56H88O26
Mw 1176.55638299
CAS RN 142846-86-4
C_ID C00057885
InChIKey NXAAZKRFNDMWAB-UHFFFAOYSA-N
InChICode InChI=1S/C56H88O26/c1-23(60)75-31-21-74-47(42(71)43(31)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(81-48-41(70)38(67)36(65)29(18-57)77-48)53(6,22-59)32(52)11-12-54(33,7)55(25,8)17-34(56)79-49-44(39(68)37(66)30(19-58)78-49)80-46-40(69)35(64)28(63)20-73-46/h9,26-49,57-59,62-71H,10-22H2,1-8H3
SMILES CC(=O)OC1COC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C2(C)CC3OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C1OC(C)=O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeSolidago virga-aurea Ref.
zoom in