Structure database (LMSD)

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LM IDLMPK12090007
Common NamePsoralidin
Systematic Name3,9-Dihydroxy-2-prenylcoumestan
Synonyms-
Exact Mass
336.0998 (neutral)    Calculate m/z:
FormulaC20H16O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID5281806
METABOLOMICS IDFLIE1ANI0001
HMDB IDHMDB0034050
CAYMAN ID15119
InChIKeyYABIJLLNNFURIJ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-1
6(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3
SMILESC1(O)=CC2OC(=O)C3C4C=CC(O)=CC=4OC=3C=2C=C1C/C=C(/C)\C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings4Aromatic Rings4Rotatable Bonds2
 van der Waals
Molecular Volume
281.71Topological Polar
Surface Area
83.81Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP5.51Molar
Refractivity
96.33