input word = C00054723

Metabolite InformationStructural formula
Name Cynarasaponin D
Formula C47H74O19
Mw 942.48243018
CAS RN 117804-10-1
C_ID C00054723
InChIKey QHWJYYBRVQGYAR-DLCGRDDYSA-N
InChICode InChI=1S/C47H74O19/c1-20-9-14-47(42(60)66-40-35(57)31(53)30(52)24(17-48)62-40)16-15-45(5)22(28(47)21(20)2)7-8-26-43(3)12-11-27(44(4,19-49)25(43)10-13-46(26,45)6)63-41-37(33(55)32(54)36(64-41)38(58)59)65-39-34(56)29(51)23(50)18-61-39/h7,20-21,23-37,39-41,48-57H,8-19H2,1-6H3,(H,58,59)/t20-,21+,23+,24-,25-,26-,27+,28+,29+,30-,31+,32+,33+,34-,35-,36+,37-,39+,40+,41-,43+,44+,45-,46-,47+/m1/s1
SMILES C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeCynara cardunculus Ref.
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