input word = C00007659

Metabolite InformationStructural formula
Name Cyanidin 3-O-[2''-O-(xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-[6'''-O-(malonyl) glucoside]
Formula C50H57O30
Mw 1137.29346549
CAS RN
C_ID C00007659 ,
InChIKey NXTHTMNXJOEVLR-UYENBVTENA-O
InChICode InChI=1S/C50H56O30/c51-14-29-36(61)39(64)43(68)48(77-29)73-21-5-1-18(2-6-21)3-8-33(58)70-16-31-38(63)41(66)46(80-47-42(67)35(60)25(55)15-72-47)50(79-31)76-28-12-22-26(74-45(28)19-4-7-23(53)24(54)9-19)10-20(52)11-27(22)75-49-44(69)40(65)37(62)30(78-49)17-71-34(59)13-32(56)57/h1-12,25,29-31,35-44,46-51,55,60-69H,13-17H2,(H3-,52,53,54,56,57)/p+1/b8-3+/t25-,29+,30+,31-,35-,36-,37-,38-,39+,40-,41-,42-,43+,44+,46+,47-,48-,49-,50-/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[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)COC(=O)CC(=O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCruciferaeArabidopsis thaliana Ref.
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