input word = C00014841

Metabolite InformationStructural formula
Name Pelargonidin 3-O-[2-O-(2-(E)-feruloyl-beta-D-glucopyranosyl)-6-O-(E)-feruloyl-beta-D-glucopyranoside]-5-O-(beta-D-glucopyranoside)
Pelargonidin 3-(2-(2-ferulylglucosyl)-6-ferulylglucoside)-5-glucoside
Formula C53H57O26
Mw 1109.313807
CAS RN 448963-09-5
C_ID C00014841 ,
InChIKey LZPCMSSPGICVAG-DVUCURNPNA-O
InChICode InChI=1S/C53H56O26/c1-69-33-15-23(3-11-29(33)58)5-13-39(60)71-22-38-43(64)46(67)50(79-53-49(45(66)42(63)37(21-55)76-53)78-40(61)14-6-24-4-12-30(59)34(16-24)70-2)52(77-38)74-35-19-28-31(72-48(35)25-7-9-26(56)10-8-25)17-27(57)18-32(28)73-51-47(68)44(65)41(62)36(20-54)75-51/h3-19,36-38,41-47,49-55,62-68H,20-22H2,1-2H3,(H3-,56,57,58,59,60,61)/p+1/t36-,37-,38-,41-,42-,43-,44+,45+,46+,47-,49-,50-,51-,52-,53+/m1/s1
SMILES c12c(cc(c([o+]1)c1ccc(cc1)O)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)CO)O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O)c(cc(c2)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCruciferaeRaphanus sativus Ref.
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