input word = C00006336

Metabolite InformationStructural formula
Name Isoscoparin 2''-(6-(E)-ferulylglucoside)
Formula C38H40O19
Mw 800.2163791
CAS RN 97605-26-0
C_ID C00006336 ,
InChIKey DJZOTDSGEBENPL-FCAGVDSGNA-N
InChICode InChI=1S/C38H40O19/c1-51-22-9-15(3-6-17(22)40)4-8-27(44)53-14-26-31(46)33(48)35(50)38(56-26)57-37-34(49)30(45)25(13-39)55-36(37)29-20(43)12-24-28(32(29)47)19(42)11-21(54-24)16-5-7-18(41)23(10-16)52-2/h3-12,25-26,30-31,33-41,43,45-50H,13-14H2,1-2H3/b8-4+/t25-,26+,30+,31+,33-,34-,35+,36-,37+,38-/m0/s1
SMILES c1(c(c(c2c(c1)oc(cc2=O)c1cc(c(cc1)O)OC)O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)/C=C/c1ccc(c(c1)OC)O)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePoaceaeOryza sativa Ref.
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