LIPID MAPS

Structure Database (LMSD)

Common Name

Pelargonidin 3-[6-(3-glucosylcaffeyl) glucoside]

Systematic Name

2-(4-Hydroxyphenyl)-3-[ 6-O-[(E)-3-[4-hydroxy-3-(β-D-glucopyranosyloxy)phenyl]-1-oxo-2-propenyl]-β-D-glucopyranosyloxy]-5,7-dihydroxy-1-benzopyrylium

Synonyms

LM ID

LMPK12010033

Formula

C₃₆H₃₇O₁₈

Exact Mass

Calculate m/z

757.197996

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/

Ipomoea nil (#35883)

Magnoliopsida (#3398)

Acylated pelargonidin glucosides in the maroon flowers of Pharbitis nil,
Phytochemistry, 1994

DOI: 10.1016/S0031-9422(00)94772-1

String Representations

InChiKey (Click to copy)

KFWADCOQNMESHV-AQAMAIGXSA-O

InChi (Click to copy)

InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-9-15(1-7-20(23)40)2-8-27(42)49-14-26-29(44)31(46)33(48)36(54-26)52-24-12-19-21(41)10-18(39)11-22(19)50-34(24)16-3-5-17(38)6-4-16/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/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](O)[C@H](O)[C@@H](COC(=O)/C=C/C4C=C(O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)C(O)=CC=4)O3)=CC=2C(O)=C1