input word = C00014839

Metabolite InformationStructural formula
Name Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-feruloyl-beta-D-glucopyranoside]-5-O-(beta-D-glucopyranoside)
Pelargonidin 3-(2-(6-caffeylglucosyl)-6-ferulylglucoside)-5-glucoside
Formula C52H55O26
Mw 1095.29815693
CAS RN 448963-07-3
C_ID C00014839 ,
InChIKey GLVCXPXHQUEMAZ-VFEPDSRENA-O
InChICode InChI=1S/C52H54O26/c1-69-33-15-23(3-11-29(33)57)5-13-39(60)71-21-37-42(63)45(66)49(78-51-47(68)44(65)41(62)36(76-51)20-70-38(59)12-4-22-2-10-28(56)30(58)14-22)52(77-37)74-34-18-27-31(72-48(34)24-6-8-25(54)9-7-24)16-26(55)17-32(27)73-50-46(67)43(64)40(61)35(19-53)75-50/h2-18,35-37,40-47,49-53,61-68H,19-21H2,1H3,(H4-,54,55,56,57,58,59,60)/p+1/t35-,36-,37-,40-,41-,42-,43+,44+,45+,46-,47-,49-,50-,51+,52-/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/c1ccc(c(c1)OC)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)/C=C/c1cc(c(cc1)O)O)O)O)O)c1ccc(cc1)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
PlantaeCruciferaeRaphanus sativus Ref.
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