input word = C00060768

Metabolite InformationStructural formula
Name Malvidin 3-(p-coumaroyl)rutinoside 5-glucoside
Formula C44H51O23
Mw 947.28211294
CAS RN 210050-65-0
C_ID C00060768
InChIKey DGGWHUCHBQNSNH-OQRRKOMRSA-O
InChICode InChI=1S/C44H50O23/c1-17-40(67-30(48)9-6-18-4-7-20(46)8-5-18)36(54)39(57)42(61-17)60-16-29-33(51)35(53)38(56)44(66-29)64-27-14-22-23(62-41(27)19-10-25(58-2)31(49)26(11-19)59-3)12-21(47)13-24(22)63-43-37(55)34(52)32(50)28(15-45)65-43/h4-14,17,28-29,32-40,42-45,50-57H,15-16H2,1-3H3,(H2-,46,47,48,49)/p+1/t17-,28+,29+,32+,33+,34-,35-,36-,37+,38+,39+,40-,42+,43+,44+/m0/s1
SMILES COc1cc(-c2[o+]c3cc(O)cc(OC4OC(CO)C(O)C(O)C4O)c3cc2OC2OC(COC3OC(C)C(OC(=O)C=Cc4ccc(O)cc4)C(O)C3O)C(O)C(O)C2O)cc(OC)c1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSolanaceaeSolanum tuberosum Ref.
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