Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12030005
Common NameEpigallocatechin 3-gallate (W)
Systematic Name-
Synonyms-
Exact Mass
458.0849 (neutral)    Calculate m/z:
FormulaC22H18O11
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassProanthocyanidins [PK1203]
PubChem CID65064
KEGG IDC09731
HMDB IDHMDB0003153
CHEBI ID4806
CAYMAN ID70935
InChIKeyWMBWREPUVVBILR-WIYYLYMNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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
SMILESC12C=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
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings4Aromatic Rings3Rotatable Bonds4
 van der Waals
Molecular Volume
377.31Topological Polar
Surface Area
199.44Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
11
 logP2.52Molar
Refractivity
109.43