Structure database (LMSD)

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LM IDLMPK12020209
Common NameGallocatechin-4β-ol
Systematic Name-
Synonyms-
Exact Mass
322.0689 (neutral)    Calculate m/z:
FormulaC15H14O8
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavans, Flavanols and Leucoanthocyanidins [PK1202]
PubChem CID440835
METABOLOMICS IDFL6DAGNS0001
KEGG IDC05909
CHEBI ID6417
InChIKeyZEACOKJOQLAYTD-SOUVJXGZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H14O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,13-22H/t13-,14-,15+/m0/s1
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SMILES
C1(O)=CC2O[C@H](C3C=C(O)C(O)=C(O)C=3)[C@@H](O)[C@@H](O)C=2C(O)=C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings3Aromatic Rings2Rotatable Bonds1
 van der Waals
Molecular Volume
263.66Topological Polar
Surface Area
152.91Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
8
 logP1.03Molar
Refractivity
76.06