Structure database (LMSD)

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LM IDLMPK12090008
Common NamePsoralidin oxide
Systematic Name-
Synonyms-
Exact Mass
352.0947 (neutral)    Calculate m/z:
FormulaC20H16O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID44257529
METABOLOMICS IDFLIE1ANI0002
InChIKeyDDNQJNCZXTTZFX-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H16O6/c1-20(2)16(26-20)6-9-5-12-15(8-13(9)22)25-19(23)17-11-4-3-10(2
1)7-14(11)24-18(12)17/h3-5,7-8,16,21-22H,6H2,1-2H3
SMILESC1(O)C(CC2OC2(C)C)=CC2C3OC4=CC(O)=CC=C4C=3C(=O)OC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings5Aromatic Rings4Rotatable Bonds2
 van der Waals
Molecular Volume
280.78Topological Polar
Surface Area
96.34Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP5.30Molar
Refractivity
96.88