input word = C00038907

Metabolite InformationStructural formula
Name Cynarasaponin J
Formula C47H74O19
Mw 942.48243018
CAS RN 117804-15-6
C_ID C00038907 ,
InChIKey WFSMZACCERKEEN-OJFYQCJANA-N
InChICode InChI=1S/C47H74O19/c1-42(2)16-21-20-8-9-25-44(5)12-11-27(63-40-36(32(55)31(54)35(64-40)37(58)59)65-38-33(56)28(51)22(49)19-61-38)43(3,4)24(44)10-13-46(25,7)45(20,6)14-15-47(21,17-26(42)50)41(60)66-39-34(57)30(53)29(52)23(18-48)62-39/h8,21-36,38-40,48-57H,9-19H2,1-7H3,(H,58,59)/t21-,22-,23+,24-,25+,26-,27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,38-,39-,40+,44-,45+,46+,47+/m0/s1
SMILES C1([C@H](C[C@]2([C@@H](C1)C1=CC[C@H]3[C@]([C@@]1(CC2)C)(CC[C@@H]1[C@@]3(CC[C@@H](C1(C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)C(=O)O)C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeCynara cardunculus Ref.
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