Structure Database (LMSD)

Common Name
Epigallocatechin 3-O-caffeate
Systematic Name
(2R,3R)-3,5,7,3',4',5'-Hexahydroxyflavan 3-O-caffeate
Synonyms
LM ID
LMPK12020118
Formula
C24H20O10
Exact Mass
Calculate m/z
468.10565
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 var. assamica (#261999)
Magnoliopsida (#3398)
Tannins and Related Compounds. LXXVII. : Novel Chalcan-flavan Dimers, Assamicains A, B and C, and a New Flavan-3-ol and Proanthocyanidins from the Fresh Leaves of Camella sinensis L. var. assamica KITAMURA,
Chem Pharm Bull (Tokyo), 1989

String Representations

InChiKey (Click to copy)
BNLVODKLELGOBT-WEDYXYFPSA-N
InChi (Click to copy)
InChI=1S/C24H20O10/c25-13-8-16(27)14-10-21(33-22(31)4-2-11-1-3-15(26)17(28)5-11)24(34-20(14)9-13)12-6-18(29)23(32)19(30)7-12/h1-9,21,24-30,32H,10H2/b4-2+/t21-,24-/m1/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=C(O)C(O)=C(O)C=3)[C@H](OC(/C=C/C3C=C(O)C(O)=CC=3)=O)CC2=C(O)C=1

Other Databases

METABOLOMICS ID
FL63AGNN0003
PubChem CID
14284598

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 400.48
Topological Polar Surface Area 179.21
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 3.21
Molar Refractivity 117.48

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Created at
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Updated at
29th Apr 2025