input word = C00006816

Metabolite InformationStructural formula
Name Cyanidin 3,5-di-(6-acetylglucoside)
Formula C31H35O18
Mw 695.18233932
CAS RN 161992-98-9
C_ID C00006816 ,
InChIKey ZAYZHLHYKPKZGL-ULTVRBGTNA-O
InChICode InChI=1S/C31H34O18/c1-11(32)43-9-21-23(37)25(39)27(41)30(48-21)46-19-7-14(34)6-18-15(19)8-20(29(45-18)13-3-4-16(35)17(36)5-13)47-31-28(42)26(40)24(38)22(49-31)10-44-12(2)33/h3-8,21-28,30-31,37-42H,9-10H2,1-2H3,(H2-,34,35,36)/p+1/t21-,22-,23-,24-,25+,26-,27+,28-,30-,31-/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)COC(=O)C)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeVerbenaceaeVerbena x hybrida Ref.
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