Structure Database (LMSD)

Common Name
Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate
Systematic Name
(2R,3R)-3-(Benzoyloxy)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-7-hydroxy-2H-1-benzopyran-5-yl β-D-glucopyranoside
Synonyms
LM ID
LMPK12020069
Formula
C28H28O12
Exact Mass
Calculate m/z
556.158081
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/
Celastrus orbiculatus (#85181)
Magnoliopsida (#3398)
Antioxidant benzoylated flavan-3-ol glycoside from Celastrus orbiculatus.,
J Nat Prod, 2001
Pubmed ID: 11170672

String Representations

InChiKey (Click to copy)
BZAMUAIUOGNDPV-FITCNNEASA-N
InChi (Click to copy)
InChI=1S/C28H28O12/c29-12-22-23(33)24(34)25(35)28(40-22)39-20-10-15(30)9-19-16(20)11-21(38-27(36)13-4-2-1-3-5-13)26(37-19)14-6-7-17(31)18(32)8-14/h1-10,21-26,28-35H,11-12H2/t21-,22-,23-,24+,25-,26-,28-/m1/s1
SMILES (Click to copy)
C12C[C@@H](OC(C3C=CC=CC=3)=O)[C@@H](C3C=C(O)C(O)=CC=3)OC=1C=C(O)C=C2O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL63ACGS0025
PubChem CID
10392940

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 477.54
Topological Polar Surface Area 199.74
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 2.89
Molar Refractivity 138.55

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Created at
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Updated at
8th Apr 2025