input word = C00006282

Metabolite InformationStructural formula
Name Scoparin 2''-O-glucoside
Formula C28H32O16
Mw 624.16903498
CAS RN 124902-15-4
C_ID C00006282 ,
InChIKey CUIBWAIUPCYNQR-BGCVNJHRNA-N
InChICode InChI=1S/C28H32O16/c1-40-15-4-9(2-3-10(15)31)14-6-13(34)18-11(32)5-12(33)19(25(18)41-14)26-27(23(38)21(36)16(7-29)42-26)44-28-24(39)22(37)20(35)17(8-30)43-28/h2-6,16-17,20-24,26-33,35-39H,7-8H2,1H3/t16-,17+,20+,21+,22-,23-,24-,26-,27?,28-/m0/s1
SMILES c1(cc(c2c(c1[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)CO)O)O)O)oc(cc2=O)c1cc(c(cc1)O)OC)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePoaceaeSetaria italica Ref.
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