input word = C00007658

Metabolite InformationStructural formula
Name Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside] 5-O-glucoside
Formula C47H55O27
Mw 1051.29307156
CAS RN
C_ID C00007658 ,
InChIKey OPWPCWHMCUWCGG-FTFPRLBJNA-O
InChICode InChI=1S/C47H54O27/c48-13-28-33(56)36(59)40(63)45(71-28)67-20-5-1-17(2-6-20)3-8-31(54)65-16-30-35(58)38(61)43(74-44-39(62)32(55)24(53)15-66-44)47(73-30)70-27-12-21-25(68-42(27)18-4-7-22(51)23(52)9-18)10-19(50)11-26(21)69-46-41(64)37(60)34(57)29(14-49)72-46/h1-12,24,28-30,32-41,43-49,53,55-64H,13-16H2,(H2-,50,51,52)/p+1/b8-3+/t24-,28+,29+,30+,32-,33+,34+,35+,36+,37+,38-,39-,40-,41-,43-,44-,45+,46+,47+/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]1O)O)COC(=O)/C=C/c1ccc(cc1)O[C@@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@@H]1O)CO)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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