Structure database (LMSD)

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LM IDLMPK12090047
Common Name1-O-Methylglycyrol
Systematic Name9-Hydroxy-1,3-dimethoxy-2-prenylcoumestan
Synonyms5-O-Methylglycyrol
Exact Mass
380.1260 (neutral)    Calculate m/z:
FormulaC22H20O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID5319666
METABOLOMICS IDFLIEDANI0001
HMDB IDHMDB0033883
InChIKeyACDSUMGMZHXCRO-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H20O6/c1-11(2)5-7-14-15(25-3)10-17-19(20(14)26-4)21-18(22(24)28-17)1
3-8-6-12(23)9-16(13)27-21/h5-6,8-10,23H,7H2,1-4H3
SMILESC1(OC)C(C/C=C(\C)/C)=C(OC)C2C3OC4=CC(O)=CC=C4C=3C(=O)OC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings4Aromatic Rings4Rotatable Bonds4
 van der Waals
Molecular Volume
325.10Topological Polar
Surface Area
82.04Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
6
 logP5.82Molar
Refractivity
107.77