Structure database (LMSD)

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LM IDLMPK12070013
Common NameSandwicensin
Systematic Name3-Hydroxy-9-methoxy-10-prenylpterocarpan
Synonyms-
Exact Mass
338.1518 (neutral)    Calculate m/z:
FormulaC21H22O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID392464
METABOLOMICS IDFLID1ANI0003
InChIKeyZFUZIYGRFSXEIQ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H22O4/c1-12(2)4-6-15-18(23-3)9-8-14-17-11-24-19-10-13(22)5-7-16(19)2
1(17)25-20(14)15/h4-5,7-10,17,21-22H,6,11H2,1-3H3
SMILESC1(O)C=CC2C3OC4=C(C/C=C(/C)\C)C(OC)=CC=C4C3COC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings4Aromatic Rings2Rotatable Bonds3
 van der Waals
Molecular Volume
317.30Topological Polar
Surface Area
52.06Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP4.80Molar
Refractivity
96.33