input word = C00059581

Metabolite InformationStructural formula
Name Peonidin 3-feruloylrutinoside 5-glucoside
Formula C44H51O23
Mw 947.28211294
CAS RN 1292846-72-0
C_ID C00059581
InChIKey YSCQYKSCAVGMMA-HNNOCUIHSA-O
InChICode InChI=1S/C44H50O23/c1-17-40(67-31(49)9-5-18-4-7-22(47)26(10-18)58-2)36(54)39(57)42(61-17)60-16-30-33(51)35(53)38(56)44(66-30)64-28-14-21-24(62-41(28)19-6-8-23(48)27(11-19)59-3)12-20(46)13-25(21)63-43-37(55)34(52)32(50)29(15-45)65-43/h4-14,17,29-30,32-40,42-45,50-57H,15-16H2,1-3H3,(H2-,46,47,48,49)/p+1/t17-,29+,30+,32+,33+,34-,35-,36-,37+,38+,39+,40-,42+,43+,44+/m0/s1
SMILES COc1cc(C=CC(=O)OC2C(C)OC(OCC3OC(Oc4cc5c(OC6OC(CO)C(O)C(O)C6O)cc(O)cc5[o+]c4-c4ccc(O)c(OC)c4)C(O)C(O)C3O)C(O)C2O)ccc1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSolanaceaeSolanum tuberosum Ref.
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