input word = C00006849

Metabolite InformationStructural formula
Name Cyanidin 3-(6'',6'''-dicaffeylsophoroside)-5-glucoside
Formula C51H53O27
Mw 1097.27742149
CAS RN 170717-21-2,36570-76-0
C_ID C00006849 ,
InChIKey QROHSXUMSFREKB-IWDYJIQNNA-O
InChICode InChI=1S/C51H52O27/c52-17-34-39(62)42(65)45(68)49(75-34)73-32-15-23(53)14-31-24(32)16-33(47(72-31)22-5-8-27(56)30(59)13-22)74-51-48(44(67)41(64)36(77-51)19-71-38(61)10-4-21-2-7-26(55)29(58)12-21)78-50-46(69)43(66)40(63)35(76-50)18-70-37(60)9-3-20-1-6-25(54)28(57)11-20/h1-16,34-36,39-46,48-52,62-69H,17-19H2,(H6-,53,54,55,56,57,58,59,60,61)/p+1/t34-,35-,36+,39+,40+,41+,42-,43-,44+,45-,46+,48+,49+,50-,51+/m0/s1
SMILES c1(cc(c2c(c1)[o+]c(c(c2)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)COC(=O)/C=C/c1ccc(c(c1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)COC(=O)/C=C/c1ccc(c(c1)O)O)O)O)O)c1ccc(c(c1)O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeConvolvulaceaeIpomoea batatas Ref.
PlantaeConvolvulaceaeIpomoea purpurea Ref.
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