input word = C00014835

Metabolite InformationStructural formula
Name Pelargonidin 3-O-[2-O-(6-(E)-feruloyl-beta-D-glucopyranosyl)-6-O-(E)-caffeoyl-beta-D-glucopyranoside]-5-O-(beta-D-glucopyranoside)
Pelargonidin 3-(2-(6-ferulylglucosyl)-6-caffeylglucoside)-5-glucoside
Formula C52H55O26
Mw 1095.29815693
CAS RN 448963-05-1
C_ID C00014835 ,
InChIKey RGYSDPXLNRDNJW-VFEPDSRENA-O
InChICode InChI=1S/C52H54O26/c1-69-33-15-23(3-11-29(33)57)5-13-39(60)70-20-36-41(62)44(65)47(68)51(76-36)78-49-45(66)42(63)37(21-71-38(59)12-4-22-2-10-28(56)30(58)14-22)77-52(49)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/c1cc(c(cc1)O)O)O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)COC(=O)/C=C/c1cc(c(cc1)O)OC)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.
PlantaeGentianaceaeGentiana lutea L. var. aurantiaca Ref.
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