input word = C00006758

Metabolite InformationStructural formula
Name Pelargonidin 3-[6-(3-glucosylcaffeyl) glucoside]
Formula C36H37O18
Mw 757.19798938
CAS RN
C_ID C00006758 ,
InChIKey KFWADCOQNMESHV-ZKCOHIMANA-O
InChICode InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-9-15(1-7-20(23)40)2-8-27(42)49-14-26-29(44)31(46)33(48)36(54-26)52-24-12-19-21(41)10-18(39)11-22(19)50-34(24)16-3-5-17(38)6-4-16/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1/t25-,26+,28+,29+,30+,31+,32-,33+,35+,36+/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)/C=C/c1ccc(c(c1)O[C@@H]1O[C@H]([C@H]([C@H]([C@@H]1O)O)O)CO)O)O)O)O)c1ccc(cc1)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeConvolvulaceaeIpomoea nil Ref.
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