Structure database (LMSD)

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LM IDLMPK12030008
Common NameEpigallocatechin-(4β->8)-epicatechin-3-O-gallate ester
Systematic Name-
Synonyms-
Exact Mass
746.1483 (neutral)    Calculate m/z:
FormulaC37H30O17
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassProanthocyanidins [PK1203]
PubChem CID442678
KEGG IDC10223
HMDB IDHMDB0037650
CHEBI ID4807
InChIKeyLQQNPVZIFKLQPE-RGOYVLDUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(13-4-22(44)31(48)23(45)5-13)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)12-1-2-17(39)19(41)3-12/h1-9,11,27,30,33-35,38-50H,10H2/t27-,30-,33-,34-,35-/m1/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](C3=C(O)C=C(O)C4C[C@@H](OC(C5=CC(O)=C(O)C(O)=C5)=O)[C@@H](C5C=CC(O)=C(O)C=5)OC=43)C=2C(O)=C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms54Rings7Aromatic Rings5Rotatable Bonds6
 van der Waals
Molecular Volume
614.83Topological Polar
Surface Area
311.89Hydrogen
Bond Donors
13Hydrogen
Bond Acceptors
17
 logP4.25Molar
Refractivity
180.71