Structure database (LMSD)

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LM IDLMPK12070016
Common NameLespein
Systematic Name3,9-Dihydroxy-6a,10-diprenylpterocarpan
Synonyms-
Exact Mass
392.1988 (neutral)    Calculate m/z:
FormulaC25H28O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID44257434
METABOLOMICS IDFLID1ANI0006
InChIKeyFGNQSOKFJXFNBK-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H28O4/c1-15(2)5-7-18-21(27)10-9-20-23(18)29-24-19-8-6-17(26)13-22(19
)28-14-25(20,24)12-11-16(3)4/h5-6,8-11,13,24,26-27H,7,12,14H2,1-4H3
SMILESC1(O)C=CC2C3OC4=C(C/C=C(/C)\C)C(O)=CC=C4C3(C/C=C(/C)\C)COC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings2Rotatable Bonds4
 van der Waals
Molecular Volume
383.86Topological Polar
Surface Area
63.06Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP6.01Molar
Refractivity
114.43