input word = C00054057

Metabolite InformationStructural formula
Name Agavasaponin C'
Formula C50H80O23
Mw 1048.50903886
CAS RN 58546-17-1
C_ID C00054057
InChIKey WJBORTPOEMQYQL-UHFFFAOYSA-N
InChICode InChI=1S/C50H80O23/c1-19-7-10-50(65-17-19)20(2)32-27(73-50)12-25-23-6-5-21-11-22(8-9-48(21,3)24(23)13-31(55)49(25,32)4)66-45-39(62)36(59)41(29(15-52)68-45)70-46-40(63)37(60)42(30(16-53)69-46)71-47-43(35(58)34(57)28(14-51)67-47)72-44-38(61)33(56)26(54)18-64-44/h19-30,32-47,51-54,56-63H,5-18H2,1-4H3
SMILES CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(OC8OC(CO)C(O)C(O)C8OC8OCC(O)C(O)C8O)C(O)C7O)C(O)C6O)CCC5(C)C4CC(=O)C3(C)C1C2C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAgavaceaeAgave americana Ref.
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