input word = C00050826

Metabolite InformationStructural formula
Name Inflasaponin I
Formula C47H72O16
Mw 892.48203625
CAS RN 158511-51-4
C_ID C00050826
InChIKey QWDAXORUTKNFPM-UHFFFAOYNA-N
InChICode InChI=1S/C47H72O16/c1-10-11-20-59-38(55)34-30(51)31(52)35(63-39-32(53)28(49)29(50)33(61-39)37(54)58-9)40(62-34)60-27-13-14-45(6)26(42(27,2)3)12-15-47(8)36(45)25(48)21-23-24-22-44(5,41(56)57)17-16-43(24,4)18-19-46(23,47)7/h21,24,26-36,39-40,49-53H,10-20,22H2,1-9H3,(H,56,57)/t24-,26-,27-,28-,29-,30-,31-,32+,33-,34-,35+,36+,39-,40+,43+,44-,45-,46+,47+/m0/s1
SMILES CCCCOC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3C(=O)C=C3C5CC(C)(OC=O)CCC5(C)CCC34C)C2(C)C)C(OC2OC(C(=O)OC)C(O)C(O)C2O)C(O)C1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaeGlycyrrhiza inflata Ref.
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