Structure database (LMSD)

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LM IDLMPK12090029
Common NameRepensol3,7,9-Trihydroxycoumestan
Systematic Name7,10,12-Trihydroxycoumestan
Synonyms-
Exact Mass
284.0321 (neutral)    Calculate m/z:
FormulaC15H8O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID44257533
METABOLOMICS IDFLIE1LNS0001
HMDB IDHMDB0034138
InChIKeyCFUAZBGEKBTCSH-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H8O6/c16-6-1-2-8-10(4-6)21-15(19)13-12-9(18)3-7(17)5-11(12)20-14(8)1
3/h1-5,16-18H
SMILESC1(O)C=CC2C3OC4=CC(O)=CC(O)=C4C=3C(=O)OC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings4Aromatic Rings4Rotatable Bonds0
 van der Waals
Molecular Volume
206.64Topological Polar
Surface Area
104.04Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP3.71Molar
Refractivity
74.86