Structure database (LMSD)

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LM IDLMPK12150001
Common NameGericudranins A
Systematic Name-
Synonyms6,8-di-p-hydroxybenzyltaxifolin
Exact Mass
516.1420 (neutral)    Calculate m/z:
FormulaC29H24O9
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassDihydroflavonols [PK1215]
PubChem CID10436583
InChIKeyNSDIRDXLZWLHAL-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C29H24O9/c30-17-6-1-14(2-7-17)11-19-24(34)20(12-15-3-8-18(31)9-4-15)29-
23(25(19)35)26(36)27(37)28(38-29)16-5-10-21(32)22(33)13-16/h1-10,13,27-28,30-35,
37H,11-12H2
SMILESC1(O)=C(CC2C=CC(O)=CC=2)C2OC(C3C=CC(O)=C(O)C=3)C(O)C(=O)C=2C(O)=C1CC1C=CC(O)=CC=
1
StatusActive
ReferencesPhytochemistry, 1996, 41, 213-216
Calculated physicochemical properties (?):
 Heavy Atoms38Rings5Aromatic Rings4Rotatable Bonds5
 van der Waals
Molecular Volume
449.65Topological Polar
Surface Area
169.98Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
9
 logP4.07Molar
Refractivity
135.59