input word = C00006848

Metabolite InformationStructural formula
Name Cyanidin 3-[6''-(4-glucosylferulyl)-sophoroside]-5-glucoside
Formula C49H59O29
Mw 1111.31420093
CAS RN 107500-83-4
C_ID C00006848 ,
InChIKey DYGVXLHJKPMICV-NCSWUFQYNA-O
InChICode InChI=1S/C49H58O29/c1-68-26-8-17(2-6-23(26)71-46-41(65)37(61)33(57)28(13-50)74-46)3-7-32(56)69-16-31-36(60)40(64)45(78-48-43(67)39(63)35(59)30(15-52)76-48)49(77-31)73-27-12-20-24(70-44(27)18-4-5-21(54)22(55)9-18)10-19(53)11-25(20)72-47-42(66)38(62)34(58)29(14-51)75-47/h2-12,28-31,33-43,45-52,57-67H,13-16H2,1H3,(H2-,53,54,55)/p+1/b7-3+/t28-,29-,30+,31+,33-,34-,35-,36-,37+,38+,39+,40-,41-,42+,43-,45-,46-,47-,48+,49-/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=C/c1cc(c(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O)c1ccc(c(c1)O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCruciferaeBrassica oleracea Ref.
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