input word = C00063935

Metabolite InformationStructural formula
Name Scrophulasaponin II
Formula C53H86O21
Mw 1058.56615981
CAS RN 155762-34-8
C_ID C00063935
InChIKey DUKPNQBZKUFNBV-UHFFFAOYSA-N
InChICode InChI=1S/C53H86O21/c1-24-32(58)41(73-45-39(65)36(62)40(27(20-55)70-45)72-43-37(63)33(59)25(57)21-66-43)42(74-44-38(64)35(61)34(60)26(19-54)69-44)46(68-24)71-31-10-11-48(4)28(49(31,5)22-56)8-12-50(6)29(48)9-13-53-30-18-47(2,3)14-16-52(30,23-67-53)17-15-51(50,53)7/h9,13,24-46,54-65H,8,10-12,14-23H2,1-7H3
SMILES CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)CCC45C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(OC3OCC(O)C(O)C3O)C(O)C2O)C1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeScrophulariaceaeScrophularia kakudensis Ref.
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