input word = C00007656

Metabolite InformationStructural formula
Name Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) glucoside] 5-O-glucoside
Formula C43H49O24
Mw 949.2613775
CAS RN
C_ID C00007656 ,
InChIKey HKRACDHMWOGFKJ-OFXLHOIXNA-O
InChICode InChI=1S/C43H48O24/c1-58-25-7-16(8-26(59-2)32(25)52)3-6-30(50)66-39-31(51)22(49)15-60-42(39)67-40-36(56)34(54)29(14-45)65-43(40)63-27-12-19-23(61-38(27)17-4-5-20(47)21(48)9-17)10-18(46)11-24(19)62-41-37(57)35(55)33(53)28(13-44)64-41/h3-12,22,28-29,31,33-37,39-45,49,51,53-57H,13-15H2,1-2H3,(H3-,46,47,48,50,52)/p+1/t22-,28-,29-,31-,33-,34-,35+,36-,37+,39+,40+,41-,42-,43-/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]1OC(=O)/C=C/c1cc(c(c(c1)OC)O)OC)O)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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