input word = C00007657

Metabolite InformationStructural formula
Name Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-coumaroyl) glucoside] 5-O-malonylglucoside
Formula C44H47O25
Mw 975.24064206
CAS RN
C_ID C00007657 ,
InChIKey JKGXHHXZZLNEGD-NPJAEHQBNA-O
InChICode InChI=1S/C44H46O25/c45-19-5-1-17(2-6-19)3-8-31(52)61-15-29-35(56)37(58)41(69-42-38(59)33(54)24(49)14-63-42)44(68-29)66-27-12-21-25(64-40(27)18-4-7-22(47)23(48)9-18)10-20(46)11-26(21)65-43-39(60)36(57)34(55)28(67-43)16-62-32(53)13-30(50)51/h1-12,24,28-29,33-39,41-44,49,54-60H,13-16H2,(H4-,45,46,47,48,50,51,52)/p+1/t24-,28-,29-,33-,34-,35-,36-,37-,38-,39+,41+,42+,43-,44-/m1/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)c1ccc(c(c1)O)O)O[C@@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@@H]1O)COC(=O)CC(=O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCruciferaeArabidopsis thaliana Ref.
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