input word = C00044221

Metabolite InformationStructural formula
Name Ligurobustoside J
(-)-Ligurobustoside J
Formula C37H54O16
Mw 754.34118568
CAS RN 189276-61-7
C_ID C00044221 ,
InChIKey WXMRZJXXQKPFTD-VXIXCTDRNA-N
InChICode InChI=1S/C37H54O16/c1-18(2)7-6-8-19(3)15-16-47-35-31(46)34(33(24(17-38)50-35)51-25(40)14-11-22-9-12-23(39)13-10-22)53-37-30(45)28(43)32(21(5)49-37)52-36-29(44)27(42)26(41)20(4)48-36/h7,9-15,20-21,24,26-39,41-46H,6,8,16-17H2,1-5H3/b14-11+,19-15+/t20-,21-,24+,26-,27+,28-,29+,30+,31+,32-,33?,34+,35+,36-,37-/m0/s1
SMILES CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeOleaceaeLigustrum robustum Ref.
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OrganismLigustrum robustum
ReferenceTian,Phytochem.,48,(1998),1013