Structure Database (LMSD)

Common Name
Epicatechin 3-O-p-hydroxybenzoate
Systematic Name
(2R,3R)-3,5,7,3',4'-Pentahydroxyflavan 3-O-p-hydroxybenzoate
Synonyms
LM ID
LMPK12020106
Formula
C22H18O8
Exact Mass
Calculate m/z
410.10017
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)
HRNWMQFQEGGZKA-NHCUHLMSSA-N
InChi (Click to copy)
InChI=1S/C22H18O8/c23-13-4-1-11(2-5-13)22(28)30-20-10-15-17(26)8-14(24)9-19(15)29-21(20)12-3-6-16(25)18(27)7-12/h1-9,20-21,23-27H,10H2/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=CC(O)=CC=3)=O)CC2=C(O)C=1

Other Databases

HMDB ID
HMDB0039327
CHEBI ID
193176
METABOLOMICS ID
FL63ACNS0022
PubChem CID
10764037

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 350.94
Topological Polar Surface Area 138.75
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 3.40
Molar Refractivity 104.44

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Created at
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Updated at
18th May 2025