input word = C00006832

Metabolite InformationStructural formula
Name Cyanidin 3-[6-(6-p-coumarylglucosyl)-2-xylosylgalactoside]
Formula C41H45O22
Mw 889.24024813
CAS RN
C_ID C00006832 ,
InChIKey AVYXHYMPVRRQIG-HYWPBMIANA-O
InChICode InChI=1S/C41H44O22/c42-18-5-1-16(2-6-18)3-8-29(48)56-14-27-31(50)33(52)36(55)39(61-27)58-15-28-32(51)34(53)38(63-40-35(54)30(49)24(47)13-57-40)41(62-28)60-26-12-20-22(45)10-19(43)11-25(20)59-37(26)17-4-7-21(44)23(46)9-17/h1-12,24,27-28,30-36,38-41,47,49-55H,13-15H2,(H4-,42,43,44,45,46,48)/p+1/t24-,27-,28+,30-,31-,32+,33+,34-,35-,36-,38+,39-,40-,41-/m1/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](O1)COC(=O)/C=C/c1ccc(cc1)O)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
PlantaeApiaceaeApium graveolens Ref.
PlantaeApiaceaeDaucus carota Ref.
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