input word = C00057888

Metabolite InformationStructural formula
Name Solidagosaponin XVI
Formula C63H102O29
Mw 1322.6506773
CAS RN 142846-89-7
C_ID C00057888
InChIKey LNZMJAIDGVXANH-UHFFFAOYSA-N
InChICode InChI=1S/C63H102O29/c1-24(66)17-36(70)87-48-27(4)85-56(50(45(48)79)90-54-44(78)41(75)47(26(3)84-54)88-52-46(80)49(31(68)22-82-52)89-53-42(76)39(73)37(71)25(2)83-53)92-57(81)63-16-15-58(5,6)18-29(63)28-11-12-34-59(7)19-30(67)51(91-55-43(77)40(74)38(72)32(21-64)86-55)60(8,23-65)33(59)13-14-61(34,9)62(28,10)20-35(63)69/h11,24-27,29-35,37-56,64-69,71-80H,12-23H2,1-10H3
SMILES CC(O)CC(=O)OC1C(C)OC(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)CC3O)C(OC2OC(C)C(OC3OCC(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C2O)C1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeSolidago virga-aurea Ref.
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