Structure database (LMSD)

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LM IDLMPK12070040
Common NameEdunol
Systematic Name3-Hydroxy-8,9-methylenedioxy-2-prenylpterocarpan
Synonyms-
Exact Mass
352.1311 (neutral)    Calculate m/z:
FormulaC21H20O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID494278
METABOLOMICS IDFLID1CNI0001
InChIKeyUFBHHWPUVXVFRG-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H20O5/c1-11(2)3-4-12-5-14-17(7-16(12)22)23-9-15-13-6-19-20(25-10-24-
19)8-18(13)26-21(14)15/h3,5-8,15,21-22H,4,9-10H2,1-2H3
SMILESC1(O)C(C/C=C(\C)/C)=CC2C3OC4=CC5OCOC=5C=C4C3COC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings5Aromatic Rings2Rotatable Bonds2
 van der Waals
Molecular Volume
313.73Topological Polar
Surface Area
65.43Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
5
 logP4.52Molar
Refractivity
95.90