input word = C00006771

Metabolite InformationStructural formula
Name Pelargonidin 3-(6''-malonylglucoside)-5-(6'''-acetylglucoside)
Formula C32H35O19
Mw 723.17725394
CAS RN 161993-00-6
C_ID C00006771 ,
InChIKey ZSWZCQVZLNDROK-UHFFFAOYNA-O
InChICode InChI=1S/C32H34O19/c1-12(33)45-10-20-24(39)26(41)28(43)31(50-20)48-18-7-15(35)6-17-16(18)8-19(30(47-17)13-2-4-14(34)5-3-13)49-32-29(44)27(42)25(40)21(51-32)11-46-23(38)9-22(36)37/h2-8,20-21,24-29,31-32,39-44H,9-11H2,1H3,(H2-,34,35,36,37)/p+1/t20-,21+,24-,25-,26-,27-,28+,29-,31+,32+/m0/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)CC(=O)O)O)O)O)c1ccc(cc1)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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