LIPID MAPS

Structure Database (LMSD)

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Common Name

Pelargonidin 3-(6''-acetylglucoside)-5-glucoside

Systematic Name

3-[(6-O-Acetyl-β-D-glucopyranosyl)oxy]-5-(β-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium

Synonyms

LM ID

LMPK12010036

Formula

C₂₉H₃₃O₁₆

Exact Mass

Calculate m/z

637.176866

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/

Verbena (#22002)

Magnoliopsida (#3398)

Acetylated anthocyanins in Verbena flowers,
Phytochemistry, 1991

DOI: 10.1016/0031-9422(91)83750-F

String Representations

InChiKey (Click to copy)

MJVQNNAMTLJZPX-SOVXHDQISA-O

InChi (Click to copy)

InChI=1S/C29H32O16/c1-11(31)40-10-20-22(35)24(37)26(39)29(45-20)43-18-8-15-16(41-27(18)12-2-4-13(32)5-3-12)6-14(33)7-17(15)42-28-25(38)23(36)21(34)19(9-30)44-28/h2-8,19-26,28-30,34-39H,9-10H2,1H3,(H-,32,33)/p+1/t19-,20-,21-,22-,23+,24+,25-,26-,28-,29-/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(C)=O)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1