input word = C00006822

Metabolite InformationStructural formula
Name Gentiocyanin A
Cyanidin 3-glucoside-5-(6-caffeoylglucoside)
Formula C36H37O19
Mw 773.192904
CAS RN 170663-59-9
C_ID C00006822 ,
InChIKey DBWNTBWELCRVQD-MMSBAWPBNA-O
InChICode InChI=1S/C36H36O19/c37-12-25-28(44)30(46)32(48)36(54-25)53-24-11-17-22(51-34(24)15-3-5-19(40)21(42)8-15)9-16(38)10-23(17)52-35-33(49)31(47)29(45)26(55-35)13-50-27(43)6-2-14-1-4-18(39)20(41)7-14/h1-11,25-26,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/p+1/t25-,26-,28-,29-,30-,31+,32-,33+,35-,36-/m1/s1
SMILES c1(cc(c2c(c1)[o+]c(c(c2)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O)c1ccc(c(c1)O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)COC(=O)/C=C/c1ccc(c(c1)O)O)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeGentianaceaeGentiana sp. Ref.
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