LIPID MAPS

Structure Database (LMSD)

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Common Name

Pelargonidin 3-(2-(6-ferulylglucosyl)-6-ferulylglucoside)-5-glucoside

Systematic Name

3,5,7,4'-Tetrahydroxyflavylium 3-(2-(6-ferulylglucosyl)-6-ferulylglucoside)-5-glucoside

Synonyms

Pelargonidin 3-O-[2-O-(6-(E)-feruloyl-beta-D-glucopyranosyl)-6-O-(E)-feruloyl-beta-D-glucopyranoside]-5-O-(beta-D-glucopyranoside)

LM ID

LMPK12010069

Formula

C₅₃H₅₇O₂₆

Exact Mass

Calculate m/z

1109.313815

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Viridiplantae (#33090)

Flavonoid imported from http://metabolomics.jp/

Raphanus sativus (#3726)

Magnoliopsida (#3398)

Acylated anthocyanins from red radish (Raphanus sativus L.),
Phytochemistry, 2002

DOI: 10.1016/S0031-9422(02)00063-8

String Representations

InChiKey (Click to copy)

YXVFBAYOVYYXKW-PWISXLOQSA-O

InChi (Click to copy)

InChI=1S/C53H56O26/c1-69-33-15-23(3-11-29(33)57)5-13-39(59)71-21-37-42(62)45(65)48(68)52(77-37)79-50-46(66)43(63)38(22-72-40(60)14-6-24-4-12-30(58)34(16-24)70-2)78-53(50)75-35-19-28-31(73-49(35)25-7-9-26(55)10-8-25)17-27(56)18-32(28)74-51-47(67)44(64)41(61)36(20-54)76-51/h3-19,36-38,41-48,50-54,61-68H,20-22H2,1-2H3,(H3-,55,56,57,58,59,60)/p+1/t36-,37-,38-,41-,42-,43-,44+,45+,46+,47-,48-,50-,51-,52+,53-/m1/s1

SMILES (Click to copy)

C12C=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=1C=C(O[C@H]1[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=C(OC)C(O)=CC=4)=O)O3)[C@@H](O)[C@H](O)[C@@H](COC(=O)/C=C/C3C=C(OC)C(O)=CC=3)O1)C(C1C=CC(O)=CC=1)=[O+]2