input word = C00033721

Metabolite InformationStructural formula
Name Ciliatoside A
(-)-Ciliatoside A
Formula C36H40O19
Mw 776.2163791
CAS RN 303084-57-3
C_ID C00033721 ,
InChIKey WTNBRCRYRLAZFO-RHRIQTDLNA-N
InChICode InChI=1S/C36H40O19/c1-45-21-6-15-16(7-22(21)46-2)30(17-8-47-32(43)25(17)24(15)14-3-4-20-23(5-14)53-13-52-20)54-35-31(55-34-29(42)27(40)19(38)10-49-34)36(44,12-51-35)11-50-33-28(41)26(39)18(37)9-48-33/h3-7,18-19,26-29,31,33-35,37-42,44H,8-13H2,1-2H3/t18-,19-,26+,27-,28+,29+,31-,33-,34-,35-,36-/m0/s1
SMILES COc1cc2c(OC3OC[C@](O)(CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAcanthaceaeJusticia ciliata Ref.
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OrganismJusticia ciliata
ReferenceLu,Phytochem.,69,(2008),225