Structure database (LMSD)

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LM IDLMPK12090023
Common NameMirificoumestan hydrate
Systematic Name3,9-Dihydroxy-8-methoxy-7-(3-hydroxy-3-methylbutyl)coumestan
Synonyms-
Exact Mass
384.1209 (neutral)    Calculate m/z:
FormulaC21H20O7
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID13964267
METABOLOMICS IDFLIE1CNI0002
InChIKeyTUTUMQZQMWKQLL-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H20O7/c1-21(2,25)7-6-12-16-15(9-13(23)18(12)26-3)27-19-11-5-4-10(22)
8-14(11)28-20(24)17(16)19/h4-5,8-9,22-23,25H,6-7H2,1-3H3
SMILESC1(O)=CC2OC(=O)C3C4C(CCC(O)(C)C)=C(OC)C(O)=CC=4OC=3C=2C=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings4Aromatic Rings4Rotatable Bonds4
 van der Waals
Molecular Volume
319.23Topological Polar
Surface Area
113.27Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
7
 logP5.00Molar
Refractivity
104.88