Structure Database (LMSD)

Common Name
Epigallocatechin 3,5,-di-O-gallate
Systematic Name
(2R)-2α-(3,4,5-Trihydroxyphenyl)-3α,5-bis (3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-7-ol
Synonyms
LM ID
LMPK12020125
Formula
C29H22O15
Exact Mass
Calculate m/z
610.095876
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)
Flavanol digallates in green tea leaf,
Tetrahedron, 1972

String Representations

InChiKey (Click to copy)
RKUDRJTZBDEGNP-YIXXDRMTSA-N
InChi (Click to copy)
InChI=1S/C29H22O15/c30-13-7-21-14(22(8-13)43-28(40)11-3-17(33)25(38)18(34)4-11)9-23(27(42-21)10-1-15(31)24(37)16(32)2-10)44-29(41)12-5-19(35)26(39)20(36)6-12/h1-8,23,27,30-39H,9H2/t23-,27-/m1/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=C(O)C(O)=C(O)C=3)[C@H](OC(C3C=C(O)C(O)=C(O)C=3)=O)CC2=C(OC(C2C=C(O)C(O)=C(O)C=2)=O)C=1

Other Databases

HMDB ID
HMDB0038364
CHEBI ID
136605
METABOLOMICS ID
FL63AGNS0009
PubChem CID
467299

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 4
Rotatable Bonds 7
Van der Waals Molecular Volume 499.75
Topological Polar Surface Area 266.20
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 15
logP 3.15
Molar Refractivity 144.16

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Created at
-
Updated at
18th May 2025