Structure database (LMSD)

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LM IDLMPK12070008
Common NameSophorapterocarpan A
Systematic Name3,9-Dihydroxy-8-prenylpterocarpan
SynonymsHomoedudiol
Exact Mass
324.1362 (neutral)    Calculate m/z:
FormulaC20H20O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID14017298
METABOLOMICS IDFLID1ANF0002
InChIKeyAZLNYSCXKUKIRV-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H20O4/c1-11(2)3-4-12-7-15-16-10-23-18-8-13(21)5-6-14(18)20(16)24-19(
15)9-17(12)22/h3,5-9,16,20-22H,4,10H2,1-2H3
SMILESC1(O)C=CC2C3OC4=CC(O)=C(C/C=C(/C)\C)C=C4C3COC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings4Aromatic Rings2Rotatable Bonds2
 van der Waals
Molecular Volume
300.00Topological Polar
Surface Area
63.06Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP4.50Molar
Refractivity
91.44