Structure Database (LMSD)

Common Name
Epigallocatechin 3-O-cinnamate
Systematic Name
(2R,3R)-3,5,7,3',4',5'-Hexahydroxyflavan 3-O-cinnamate
Synonyms
LM ID
LMPK12020116
Formula
C24H20O8
Exact Mass
Calculate m/z
436.11582
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, 1987

String Representations

InChiKey (Click to copy)
GQGIIUWXMCBYIJ-UMMIVNDFSA-N
InChi (Click to copy)
InChI=1S/C24H20O8/c25-15-10-17(26)16-12-21(31-22(29)7-6-13-4-2-1-3-5-13)24(32-20(16)11-15)14-8-18(27)23(30)19(28)9-14/h1-11,21,24-28,30H,12H2/b7-6+/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=CC=CC=3)=O)CC2=C(O)C=1

Other Databases

HMDB ID
HMDB0038831
CHEBI ID
175514
METABOLOMICS ID
FL63AGNN0001
PubChem CID
21629801

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 382.90
Topological Polar Surface Area 138.75
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 3.80
Molar Refractivity 114.15

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Created at
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Updated at
8th Apr 2025