Structure database (LMSD)

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LM IDLMPK12090014
Common NameIsopsoralidin
Systematic Name-
Synonyms1,2-Dideoxycorylidin
Exact Mass
336.0998 (neutral)    Calculate m/z:
FormulaC20H16O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID12304285
METABOLOMICS IDFLIE1ANP0003
InChIKeyJWCDJOWFOVBBCP-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H16O5/c1-20(2)6-5-10-7-13-16(9-14(10)25-20)24-19(22)17-12-4-3-11(21)
8-15(12)23-18(13)17/h3-4,7-9,21H,5-6H2,1-2H3
SMILESC12OC(C)(C)CCC1=CC1C3OC4=CC(O)=CC=C4C=3C(=O)OC=1C=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings5Aromatic Rings3Rotatable Bonds0
 van der Waals
Molecular Volume
282.89Topological Polar
Surface Area
73.04Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
5
 logP5.56Molar
Refractivity
93.31