input word = C00049565

Metabolite InformationStructural formula
Name Cynarasaponin C
Formula C42H66O14
Mw 794.44525682
CAS RN 117804-09-8
C_ID C00049565 ,
InChIKey HLVIRJDEEXUEKR-XIMSASSNNA-N
InChICode InChI=1S/C42H66O14/c1-19-10-15-42(37(52)56-35-31(48)28(45)27(44)22(18-43)53-35)17-16-40(6)21(26(42)20(19)2)8-9-24-39(5)13-12-25(38(3,4)23(39)11-14-41(24,40)7)54-36-32(49)29(46)30(47)33(55-36)34(50)51/h8,19-20,22-33,35-36,43-49H,9-18H2,1-7H3,(H,50,51)/t19-,20+,22-,23+,24-,25+,26+,27-,28+,29+,30-,31-,32-,33+,35+,36-,39+,40-,41-,42+/m1/s1
SMILES [C@H]1([C@@H]2[C@](CC[C@H]1C)(CC[C@@]1(C2=CC[C@H]2[C@]1(CC[C@@H]1[C@@]2(CC[C@@H](C1(C)C)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)C(=O)O)C)C)C)C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAquifoliaceaeIlex kudincha Ref.
PlantaeAsteraceaeCynara cardunculus Ref.
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