input word = C00051448

Metabolite InformationStructural formula
Name Malonylsaikosaponin A
Formula C45H70O16
Mw 866.46638619
CAS RN 125110-55-6
C_ID C00051448
InChIKey QNWQJJFTVUHZIY-UHFFFAOYNA-N
InChICode InChI=1S/C45H70O16/c1-22-31(51)36(61-37-34(54)33(53)32(52)23(59-37)19-56-30(50)16-29(48)49)35(55)38(58-22)60-28-10-11-40(4)24(41(28,5)20-46)8-12-42(6)25(40)9-13-45-26-17-39(2,3)14-15-44(26,21-57-45)27(47)18-43(42,45)7/h9,13,22-28,31-38,46-47,51-55H,8,10-12,14-21H2,1-7H3,(H,48,49)/t22-,23-,24-,25-,26?,27+,28+,31+,32-,33+,34-,35-,36+,37+,38+,40+,41+,42-,43+,44-,45+/m1/s1
SMILES CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)C(O)CC45C)C2(C)CO)C(O)C(OC2OC(COC(=O)COC=O)C(O)C(O)C2O)C1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeApiaceaeBupleurum falcatum Ref.
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