input word = C00006831

Metabolite InformationStructural formula
Name Cyanidin 3-[6-(6-p-hydroxybenzoylglucosyl)-2-xylosylgalactoside]
Formula C39H43O22
Mw 863.22459806
CAS RN
C_ID C00006831 ,
InChIKey NKWMVPVTAGESHZ-UDDCLMRKNA-O
InChICode InChI=1S/C39H42O22/c40-16-4-1-14(2-5-16)36(53)54-12-25-28(47)30(49)33(52)37(59-25)56-13-26-29(48)31(50)35(61-38-32(51)27(46)22(45)11-55-38)39(60-26)58-24-10-18-20(43)8-17(41)9-23(18)57-34(24)15-3-6-19(42)21(44)7-15/h1-10,22,25-33,35,37-39,45-52H,11-13H2,(H4-,40,41,42,43,44,53)/p+1/t22-,25-,26-,27-,28+,29-,30-,31+,32-,33+,35+,37+,38-,39+/m0/s1
SMILES c1(cc(c2c(c1)[o+]c(c(c2)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](COC(=O)c2ccc(cc2)O)O1)O)O)O)O)O)O[C@H]1[C@H]([C@H]([C@H](CO1)O)O)O)c1ccc(c(c1)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeApiaceaeDaucus carota Ref.
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