Structure Database (LMSD)

Common Name
Epigallocatechin 3-gallate
Systematic Name
Synonyms
LM ID
LMPK12030005
Formula
C22H18O11
Exact Mass
Calculate m/z
458.084915
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Proanthocyanidins [PK1203]

String Representations

InChiKey (Click to copy)
WMBWREPUVVBILR-WIYYLYMNSA-N
InChi (Click to copy)
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
SMILES (Click to copy)
C12C=C(O)C=C(O)C=1C[C@@H](OC(=O)C1C=C(O)C(O)=C(O)C=1)[C@@H](C1C=C(O)C(O)=C(O)C=1)O2

Other Databases

Wikipedia
Epigallocatechin_gallate
KEGG ID
C09731
HMDB ID
HMDB0003153
CHEBI ID
4806
PubChem CID
65064
Cayman ID
70935
PDB ID
KDH
GuidePharm ID
7002

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 377.31
Topological Polar Surface Area 199.44
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 2.52
Molar Refractivity 109.43

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Created at
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Updated at
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