LIPID MAPS

Structure Database (LMSD)

Download as... MDLMOL SDF CSV TSV PNG SVG

Common Name

Cyanidin 3-(6-malonylglucoside)-7-(6-feruloylglucoside)-3'-glucoside

Systematic Name

3-[[6-O-(3-Hydroxy-1,3-dioxopropyl)-β-D-glucopyranosyl]oxy]-7-[[6-O-(3-methoxy-4-hydroxycinnamoyl)-β-D-glucopyranosyl]oxy]-3'- (β-D-glucopyranosyloxy)-4',5-dihydroxyanthocyanidin

Synonyms

LM ID

LMPK12010227

Formula

C₄₆H₅₁O₂₇

Exact Mass

Calculate m/z

1035.261781

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/

Cattleya coccinea (#123205)

Magnoliopsida (#3398)

Acylated cyanidin glycosides in the orange-red flowers of Sophronitis coccinea,
Phytochemistry, 1998

DOI: 10.1016/S0031-9422(98)00182-4

String Representations

InChiKey (Click to copy)

PNXAVCXVCDUMFM-CICRUTECSA-O

InChi (Click to copy)

InChI=1S/C46H50O27/c1-64-25-8-17(2-5-21(25)48)3-7-32(53)65-15-29-35(56)38(59)40(61)44(72-29)67-19-10-23(50)20-12-27(70-46-42(63)39(60)36(57)30(73-46)16-66-33(54)13-31(51)52)43(68-24(20)11-19)18-4-6-22(49)26(9-18)69-45-41(62)37(58)34(55)28(14-47)71-45/h2-12,28-30,34-42,44-47,55-63H,13-16H2,1H3,(H3-,48,49,50,51,52,53)/p+1/t28-,29-,30-,34-,35-,36-,37+,38+,39+,40-,41-,42-,44-,45-,46-/m1/s1

SMILES (Click to copy)

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