Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12020126
Common NameEpigallocatechin 3,3',-di-O-gallate
Systematic Name-
Synonyms-
Exact Mass
610.0959 (neutral)    Calculate m/z:
FormulaC29H22O15
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavans, Flavanols and Leucoanthocyanidins [PK1202]
PubChem CID467300
METABOLOMICS IDFL63AGNS0010
HMDB IDHMDB0039297
InChIKeyLGGSDHMXURUIDJ-YIXXDRMTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C29H22O15/c30-13-7-15(31)14-9-23(44-29(41)12-4-18(34)25(38)19(35)5-12)2
7(42-21(14)8-13)10-1-20(36)26(39)22(6-10)43-28(40)11-2-16(32)24(37)17(33)3-11/h1
-8,23,27,30-39H,9H2/t23-,27-/m1/s1
SMILESC1(O)C=C2O[C@H](C3C=C(OC(C4C=C(O)C(O)=C(O)C=4)=O)C(O)=C(O)C=3)[C@H](OC(C3C=C(O)C
(O)=C(O)C=3)=O)CC2=C(O)C=1
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms44Rings5Aromatic Rings4Rotatable Bonds7
 van der Waals
Molecular Volume
499.75Topological Polar
Surface Area
266.20Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
15
 logP3.15Molar
Refractivity
144.16