input word = C00006828

Metabolite InformationStructural formula
Name Cyanidin 3-[6-(3-glucosylcaffeyl)glucoside]-5-glucoside
Formula C42H47O24
Mw 935.24572743
CAS RN
C_ID C00006828 ,
InChIKey QJCCYVIQLKHDMG-LYNOESRONA-O
InChICode InChI=1S/C42H46O24/c43-12-26-30(50)33(53)36(56)40(64-26)61-23-10-17(45)9-22-18(23)11-25(39(60-22)16-3-5-19(46)21(48)8-16)63-42-38(58)35(55)32(52)28(66-42)14-59-29(49)6-2-15-1-4-20(47)24(7-15)62-41-37(57)34(54)31(51)27(13-44)65-41/h1-11,26-28,30-38,40-44,50-58H,12-14H2,(H3-,45,46,47,48,49)/p+1/t26-,27+,28-,30-,31-,32-,33+,34+,35-,36-,37-,38-,40-,41-,42-/m1/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[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)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 nil Ref.
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