LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Delphinidin 3-glucoside-5-(6-acetylglucoside)

Systematic Name

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

Synonyms

LM ID

LMPK12010343

Formula

C₂₉H₃₃O₁₈

Exact Mass

Calculate m/z

669.166696

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/

Pelargonium (#4030)

Magnoliopsida (#3398)

Pigment chemistry and colour of Pelargonium flowers,
Phytochemistry, 1998

DOI: 10.1016/S0031-9422(97)00595-5

String Representations

InChiKey (Click to copy)

RKQATBHJDHXYOM-BTXJZROQSA-O

InChi (Click to copy)

InChI=1S/C29H32O18/c1-9(31)42-8-19-22(37)24(39)26(41)28(47-19)44-16-5-11(32)4-15-12(16)6-17(27(43-15)10-2-13(33)20(35)14(34)3-10)45-29-25(40)23(38)21(36)18(7-30)46-29/h2-6,18-19,21-26,28-30,36-41H,7-8H2,1H3,(H3-,32,33,34,35)/p+1/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-/m1/s1

SMILES (Click to copy)

C1(O)=CC2[O+]=C(C3C=C(O)C(O)=C(O)C=3)C(O[C@H]3[C@H](O)[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](COC(=O)C)O2)=C1