LIPID MAPS

Structure Database (LMSD)

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Common Name

Epicatechin 3-O-(3-O-methylgallate)

Systematic Name

(2R)-3,4-Dihydro-2α-(3,4-dihydroxyphenyl)-2H-1-benzopyran-3α,5,7-triol 3- (3,4-dihydroxy-5-methoxybenzoate)

Synonyms

LM ID

LMPK12020093

Formula

C₂₃H₂₀O₁₀

Exact Mass

Calculate m/z

456.10565

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/

Camellia sinensis (#4442)

Magnoliopsida (#3398)

Tannins and Related Compounds. XV. A New Class of Dimeric Flavan-3-ol Gallates, Theasinensins A and B, and Proanthocyanidin Gallates from Green Tea Leaf.,
Chem Pharm Bull, 1983

DOI: 10.1248/cpb.31.3906

String Representations

InChiKey (Click to copy)

XGTBMCGGGJLOPS-IFMALSPDSA-N

InChi (Click to copy)

InChI=1S/C23H20O10/c1-31-19-6-11(5-17(28)21(19)29)23(30)33-20-9-13-15(26)7-12(24)8-18(13)32-22(20)10-2-3-14(25)16(27)4-10/h2-8,20,22,24-29H,9H2,1H3/t20-,22-/m1/s1

SMILES (Click to copy)

C1(O)C=C2O[C@H](C3C=C(O)C(O)=CC=3)[C@H](OC(C3C=C(OC)C(O)=C(O)C=3)=O)CC2=C(O)C=1