input word = C00057891

Metabolite InformationStructural formula
Name Solidagosaponin XX
Formula C68H108O33
Mw 1452.67728598
CAS RN 142846-92-2
C_ID C00057891
InChIKey YIPZNHNXECEBTJ-UHFFFAOYSA-N
InChICode InChI=1S/C68H108O33/c1-26-39(76)41(78)44(81)56(91-26)97-50-34(74)22-88-55(47(50)84)96-48-27(2)92-57(46(83)43(48)80)99-52-51(98-60-53(85)67(87,25-90-60)24-89-29(4)71)49(94-30(5)72)28(3)93-59(52)101-61(86)68-17-16-62(6,7)18-32(68)31-12-13-37-63(8)19-33(73)54(100-58-45(82)42(79)40(77)35(21-69)95-58)64(9,23-70)36(63)14-15-65(37,10)66(31,11)20-38(68)75/h12,26-28,32-60,69-70,73-85,87H,13-25H2,1-11H3
SMILES CC12CC(O)C3(C(OC4C(OC5C(O)C(O)C(OC6OCC(O)C(OC7OC(C)C(O)C(O)C7O)C6O)C(C)O5)C(OC8OCC(COC(C)=O)(O)C8O)C(OC(C)=O)C(C)O4)=O)CCC(CC3C1=CCC9C%10(C)CC(O)C(OC%11C(O)C(O)C(O)C(CO)O%11)C(C%10CCC29C)(C)CO)(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeSolidago virga-aurea Ref.
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