Structure database (LMSD)

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LM IDLMPK12020090
Common Name(-)-Epicatechin 3-O-gallate
Systematic Name-
Synonyms-
Exact Mass
442.0900 (neutral)    Calculate m/z:
FormulaC22H18O10
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavans, Flavanols and Leucoanthocyanidins [PK1202]
PubChem CID107905
METABOLOMICS IDFL63ACNS0006
HMDB IDHMDB0037944
CHEBI ID70255
CAYMAN ID11808
InChIKeyLSHVYAFMTMFKBA-TZIWHRDSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1
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SMILES
C1(O)C=C2O[C@H](C3C=C(O)C(O)=CC=3)[C@H](OC(C3C=C(O)C(O)=C(O)C=3)=O)CC2=C(O)C=1
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings4Aromatic Rings3Rotatable Bonds4
 van der Waals
Molecular Volume
368.52Topological Polar
Surface Area
179.21Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
10
 logP2.81Molar
Refractivity
107.77