input word = C00007661

Metabolite InformationStructural formula
Name Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) 6''-O-(p-O-(glucosyl) p-coumaroyl) glucoside] 5-O-glucoside
Formula C58H65O31
Mw 1257.35098036
CAS RN
C_ID C00007661 ,
InChIKey QPUCGPFRKWVURQ-DYRDRMPCNA-O
InChICode InChI=1S/C58H64O31/c1-77-34-13-24(14-35(78-2)43(34)68)6-12-41(66)88-53-42(67)31(64)21-80-57(53)89-54-49(74)46(71)39(22-79-40(65)11-5-23-3-8-27(9-4-23)81-55-50(75)47(72)44(69)37(19-59)85-55)87-58(54)84-36-18-28-32(82-52(36)25-7-10-29(62)30(63)15-25)16-26(61)17-33(28)83-56-51(76)48(73)45(70)38(20-60)86-56/h3-18,31,37-39,42,44-51,53-60,64,67,69-76H,19-22H2,1-2H3,(H3-,61,62,63,66,68)/p+1/b11-5+/t31-,37-,38-,39-,42+,44-,45-,46-,47+,48-,49+,50+,51+,53-,54+,55-,56-,57+,58-/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)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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