Structure Database (LMSD)

Common Name
Epicatechin 3-O-(4-O-methylgallate)
Systematic Name
(2R,3R)-3,5,7,3',4'-Pentahydroxyflavan 3-O-(4-O-methylgallate)
Synonyms
LM ID
LMPK12020094
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

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 (#4442)
Magnoliopsida (#3398)
Tannins and Related Compounds. LVI. Isolation of Four New Acylated Flavan-3-ols from Oolong Tea. (1),
Chem Pharm Bull (Tokyo), 1987

String Representations

InChiKey (Click to copy)
BXDRTHBTGNNTEW-NHCUHLMSSA-N
InChi (Click to copy)
InChI=1S/C23H20O10/c1-31-22-17(28)5-11(6-18(22)29)23(30)33-20-9-13-15(26)7-12(24)8-19(13)32-21(20)10-2-3-14(25)16(27)4-10/h2-8,20-21,24-29H,9H2,1H3/t20-,21-/m1/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=C(O)C(O)=CC=3)[C@H](OC(C3C=C(O)C(OC)=C(O)C=3)=O)CC2=C(O)C=1

Other Databases

HMDB ID
HMDB0039328
CHEBI ID
176148
METABOLOMICS ID
FL63ACNS0010
PubChem CID
467297

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 385.82
Topological Polar Surface Area 168.21
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 3.12
Molar Refractivity 112.66

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Created at
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Updated at
18th May 2025