LIPID MAPS

Structure Database (LMSD)

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Common Name

Rubrobrassicin

Systematic Name

3-[[2-O-(β-D-Glucopyranosyl)-α-D-glucopyranosyl]oxy]-5-(β-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium

Synonyms

Pelargonidin-3-sophoroside-5-glucoside

LM ID

LMPK12010026

Formula

C₃₃H₄₁O₂₀

Exact Mass

Calculate m/z

757.219126

Status

Curated

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/

Neoblechnum brasiliense (#32072)

Polypodiopsida (#241806)

High Performance Liquid Chromatographic Identification of Anthocyanins,
Z Naturforschung C, 1980

DOI: 10.1515/znc-1980-7-802

String Representations

InChiKey (Click to copy)

XPMFXZDODDEKIK-FEFFISETSA-O

InChi (Click to copy)

InChI=1S/C33H40O20/c34-8-18-21(39)24(42)27(45)31(50-18)48-16-6-13(38)5-15-14(16)7-17(29(47-15)11-1-3-12(37)4-2-11)49-33-30(26(44)23(41)20(10-36)52-33)53-32-28(46)25(43)22(40)19(9-35)51-32/h1-7,18-28,30-36,39-46H,8-10H2,(H-,37,38)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,30-,31-,32+,33-/m1/s1

SMILES (Click to copy)

C1(O)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1