Structure database (LMSD)

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LM IDLMPK12030012
Common NameGuibourtinidol-(4α->6)-catechin
Systematic Name-
Synonyms-
Exact Mass
546.1526 (neutral)    Calculate m/z:
FormulaC30H26O10
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassProanthocyanidins [PK1203]
PubChem CID42607507
KEGG IDC10231
InChIKeyKTNXYFUXAOFFIX-VCVCDQQGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H26O10/c31-15-4-1-13(2-5-15)30-28(38)25(17-7-6-16(32)10-23(17)40-30)26-21(35)12-24-18(27(26)37)11-22(36)29(39-24)14-3-8-19(33)20(34)9-14/h1-10,12,22,25,28-38H,11H2/t22-,25?,28-,29+,30+/m0/s1
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SMILES
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms40Rings6Aromatic Rings4Rotatable Bonds3
 van der Waals
Molecular Volume
466.02Topological Polar
Surface Area
184.44Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
10
 logP4.16Molar
Refractivity
141.08