input word = C00006814

Metabolite InformationStructural formula
Name Cyanidin 3-(6''-acetylglucoside)-5-glucoside
Formula C29H33O17
Mw 653.17177463
CAS RN 133179-76-7
C_ID C00006814 ,
InChIKey KNXOTRWWJGESBI-SFYWUSEQNA-O
InChICode InChI=1S/C29H32O17/c1-10(31)41-9-20-22(36)24(38)26(40)29(46-20)44-18-7-13-16(42-27(18)11-2-3-14(33)15(34)4-11)5-12(32)6-17(13)43-28-25(39)23(37)21(35)19(8-30)45-28/h2-7,19-26,28-30,35-40H,8-9H2,1H3,(H2-,32,33,34)/p+1/t19-,20-,21-,22-,23+,24-,25-,26-,28-,29-/m1/s1
SMILES c1(cc(c2c(c1)[o+]c(c(c2)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)COC(=O)C)O)O)O)c1ccc(c(c1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeVerbenaceaeVerbena x hybrida Ref.
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