input word = C00014764

Metabolite InformationStructural formula
Name Cyanidin 3,3'-di-glucoside-7-(6''-caffeoylglucoside)
Formula C42H47O24
Mw 935.24572743
CAS RN 215176-97-9
C_ID C00014764 ,
InChIKey YVKLONZWAFCIAE-YFOHSEPSNA-O
InChICode InChI=1S/C42H46O24/c43-12-26-30(50)33(53)37(57)41(64-26)62-24-8-16(3-5-20(24)46)39-25(63-42-38(58)34(54)31(51)27(13-44)65-42)11-18-21(47)9-17(10-23(18)61-39)60-40-36(56)35(55)32(52)28(66-40)14-59-29(49)6-2-15-1-4-19(45)22(48)7-15/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)CO)O)O)O)c1cc(c(cc1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)COC(=O)/C=C/c1cc(c(cc1)O)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeOrchidaceaeSophronitis coccinea Ref.
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