Structure database (LMSD)

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LM IDLMPK12090034
Common NameTephrosol
Systematic Name3-Hydroxy-2-methoxy-8,9-methylenedioxycoumestan
Synonyms-
Exact Mass
326.0427 (neutral)    Calculate m/z:
FormulaC17H10O7
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID14704585
METABOLOMICS IDFLIE2CNS0002
InChIKeyBNMBLJAZXHNNMI-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C17H10O7/c1-20-12-3-8-10(4-9(12)18)24-17(19)15-7-2-13-14(22-6-21-13)5-1
1(7)23-16(8)15/h2-5,18H,6H2,1H3
SMILESC1(O)C(OC)=CC2C3OC4=CC5OCOC=5C=C4C=3C(=O)OC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings5Aromatic Rings3Rotatable Bonds1
 van der Waals
Molecular Volume
248.57Topological Polar
Surface Area
93.57Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
7
 logP3.91Molar
Refractivity
82.44