input word = C00054788

Metabolite InformationStructural formula
Name Amaranthussaponin IV
Formula C47H70O20
Mw 954.44604468
CAS RN 139742-12-4
C_ID C00054788
InChIKey LDBTUYKNDDNDJO-UHFFFAOYSA-N
InChICode InChI=1S/C47H70O20/c1-19-9-12-47(42(61)67-40-32(56)30(54)28(52)24(17-48)63-40)14-13-45(5)21(22(47)15-19)7-8-26-43(3)16-23(50)37(44(4,18-49)25(43)10-11-46(26,45)6)66-41-34(58)35(33(57)36(65-41)38(59)60)64-39-31(55)29(53)27(51)20(2)62-39/h7,18,20,22-37,39-41,48,50-58H,1,8-17H2,2-6H3,(H,59,60)
SMILES C=C1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(C(=O)O)C(O)C(OC7OC(C)C(O)C(O)C7O)C6O)C(C)(C=O)C5CCC43C)C2C1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAmaranthaceaeAmaranthus hypochondriacus Ref.
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