Structure Database (LMSD)

Common Name
Epigallocatechin 3-O-(3-O-methylgallate)
Systematic Name
(2R)-2α-(3,4-Dihydroxyphenyl)-3α-(3,4-dihydroxy-5-methoxybenzoyloxy)chroman-5,7-diol
Synonyms
LM ID
LMPK12020121
Formula
C23H20O11
Exact Mass
Calculate m/z
472.100565
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Camellia sinensis var. assamica (#261999)
Magnoliopsida (#3398)
Isolation and Chemical Structures of Two New Catechins from Fresh Tea Leaf,
Agric Biol Chem, 1982

String Representations

InChiKey (Click to copy)
WVRDOLPMKOCJRJ-DENIHFKCSA-N
InChi (Click to copy)
InChI=1S/C23H20O11/c1-32-18-5-10(4-16(28)21(18)30)23(31)34-19-8-12-13(25)6-11(24)7-17(12)33-22(19)9-2-14(26)20(29)15(27)3-9/h2-7,19,22,24-30H,8H2,1H3/t19-,22-/m1/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=C(O)C(O)=C(O)C=3)[C@H](OC(C3C=C(OC)C(O)=C(O)C=3)=O)CC2=C(O)C=1

Other Databases

HMDB ID
HMDB0038363
CHEBI ID
169839
METABOLOMICS ID
FL63AGNS0005
PubChem CID
9804842

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 394.61
Topological Polar Surface Area 188.44
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 2.82
Molar Refractivity 114.32

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Created at
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Updated at
7th May 2025