Structure Database (LMSD)

Common Name
Epicatechin 3-O-beta-D-allopyranoside
Systematic Name
(2R)-3,4-Dihydro-2α-(3,4-dihydroxyphenyl)-3α-(β-D-allopyranosyloxy)-2H-1-benzopyran-5,7-diol
Synonyms
LM ID
LMPK12020047
Formula
C21H24O11
Exact Mass
Calculate m/z
452.131866
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/
Davallia divaricata (#328196)
Polypodiopsida (#241806)
4-Carboxymethyl flavan-3-ols and procyanidins from Davallia divaricata,
Phytochemistry, 1990

String Representations

InChiKey (Click to copy)
YOVYWMDLYSJYPO-PUWMBYMRSA-N
InChi (Click to copy)
InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-5,15-29H,6-7H2/t15-,16-,17-,18-,19-,20-,21-/m1/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=C(O)C(O)=CC=3)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O)[C@@H](CO)O3)CC2=C(O)C=1

Other Databases

METABOLOMICS ID
FL63ACGS0002
PubChem CID
14104303

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 381.47
Topological Polar Surface Area 193.67
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 1.37
Molar Refractivity 108.82

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Created at
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Updated at
8th Apr 2025