LIPID MAPS

Structure Database (LMSD)

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Common Name

Malonylawobanin

Systematic Name

5-[[6-O-(Carboxyacetyl)-β-D-glucopyranosyl]oxy]-3-[[6-O-[(E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-β-D-glucopyranosyl]oxy]-2-(3,4,5-trihydroxyphenyl)-7-hydroxy-1-benzopyrylium

Synonyms

Delphinidin 3-(6''-(E)-p-coumaroylglucoside)-5-(6''-malonylglucoside)

LM ID

LMPK12010299

Formula

C₃₉H₃₉O₂₂

Exact Mass

Calculate m/z

859.193306

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

View NP-MRD ID(NMR) spectrum

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Viridiplantae (#33090)

Flavonoid imported from http://metabolomics.jp/

Hyacinthoides non-scripta (#81762)

Magnoliopsida (#3398)

Identification of malonated anthocyanins in the liliaceae and labiatae,
Phytochemistry, 1986

DOI: 10.1016/0031-9422(86)80089-9

String Representations

InChiKey (Click to copy)

LXITVYYZHYMDFB-AWJFVBHYSA-O

InChi (Click to copy)

InChI=1S/C39H38O22/c40-17-4-1-15(2-5-17)3-6-28(46)55-13-25-31(49)34(52)36(54)39(61-25)59-24-11-19-22(57-37(24)16-7-20(42)30(48)21(43)8-16)9-18(41)10-23(19)58-38-35(53)33(51)32(50)26(60-38)14-56-29(47)12-27(44)45/h1-11,25-26,31-36,38-39,49-54H,12-14H2,(H5-,40,41,42,43,44,45,46,48)/p+1/t25-,26-,31-,32-,33+,34+,35-,36-,38-,39-/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](COC(=O)/C=C/C4C=CC(O)=CC=4)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O2)=C1