input word = C00045744

Metabolite InformationStructural formula
Name Certonardoside C
(-)-Certonardoside C
Formula C39H66O16S
Mw 822.40715679
CAS RN 476437-76-0
C_ID C00045744 ,
InChIKey LTFBZCFWCYEUOU-RFPYIISJNA-N
InChICode InChI=1S/C39H66O16S/c1-19(21(3)16-51-35-33(31(28(44)18-52-35)55-56(47,48)49)54-36-32(50-6)30(45)27(43)17-53-36)7-8-20(2)23-14-25(41)34-38(23,5)12-10-29-37(4)11-9-22(40)13-24(37)26(42)15-39(29,34)46/h20-36,40-46H,1,7-18H2,2-6H3,(H,47,48,49)/t20-,21+,22+,23-,24-,25-,26+,27-,28+,29-,30+,31-,32-,33+,34-,35-,36+,37+,38-,39+/m1/s1
SMILES C1[C@@H](C[C@H]2[C@](C1)([C@@H]1[C@@](C[C@@H]2O)([C@H]2[C@](CC1)([C@H](C[C@H]2O)[C@@H](CCC(=C)[C@@H](C)CO[C@H]1[C@@H](O[C@@H]2OC[C@H]([C@@H]([C@H]2OC)O)O)[C@@H]([C@H](CO1)O)OS(=O)(=O)O)C)C)O)C)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
--Certonardoa semiregularis Ref.
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