input word = C00007660

Metabolite InformationStructural formula
Name Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-coumaroyl) glucoside] 5-O-glucoside
Formula C52H55O26
Mw 1095.29815693
CAS RN
C_ID C00007660 ,
InChIKey ABJDYMVXHLYTHZ-SBEPHZBZNA-O
InChICode InChI=1S/C52H54O26/c1-68-33-13-23(14-34(69-2)41(33)62)6-12-39(60)77-48-40(61)30(58)20-71-51(48)78-49-45(66)43(64)37(21-70-38(59)11-5-22-3-8-25(54)9-4-22)76-52(49)74-35-18-27-31(72-47(35)24-7-10-28(56)29(57)15-24)16-26(55)17-32(27)73-50-46(67)44(65)42(63)36(19-53)75-50/h3-18,30,36-37,40,42-46,48-53,58,61,63-67H,19-21H2,1-2H3,(H4-,54,55,56,57,59,60,62)/p+1/t30-,36+,37+,40-,42+,43+,44+,45-,46-,48-,49-,50+,51-,52+/m0/s1
SMILES c1(cc(c2c(c1)[o+]c(c(c2)O[C@@H]1O[C@@H]([C@H]([C@H](O)[C@@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1OC(=O)/C=C/c1cc(c(c(c1)OC)O)OC)O)COC(=O)/C=C/c1ccc(cc1)O)c1ccc(c(c1)O)O)O[C@@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@@H]1O)CO)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCruciferaeArabidopsis thaliana Ref.
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