input word = C00006776

Metabolite InformationStructural formula
Name Palargonidin 3-(6''-ferulylglucoside)-5-(6'''-malonylglucoside)
Formula C40H41O21
Mw 857.21403338
CAS RN 168647-45-8
C_ID C00006776 ,
InChIKey ZWBURTPIYLFHIK-UNIQTTKGNA-O
InChICode InChI=1S/C40H40O21/c1-54-25-10-17(2-8-22(25)43)3-9-30(46)55-15-27-32(48)35(51)37(53)40(61-27)59-26-13-21-23(57-38(26)18-4-6-19(41)7-5-18)11-20(42)12-24(21)58-39-36(52)34(50)33(49)28(60-39)16-56-31(47)14-29(44)45/h2-13,27-28,32-37,39-40,48-53H,14-16H2,1H3,(H3-,41,42,43,44,45,46)/p+1/t27-,28-,32+,33+,34+,35+,36-,37-,39-,40-/m1/s1
SMILES COc1cc(/C=C/C(=O)OCC2O[C@@H](Oc3cc4c(O[C@@H]5OC(COC(=O)CC(=O)O)[C@@H](O)[C@H](O)C5O)cc(O)cc4[o+]c3-c3ccc(O)cc3)C(O)C(O)[C@@H]2O)ccc1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeHyacinthaceaeHyacinthus orientalis Ref.
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