Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12140039
Common NameBavachin
Systematic Name-
Synonyms-
Exact Mass
324.1362 (neutral)    Calculate m/z:
FormulaC20H20O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavanones [PK1214]
PubChem CID5321775
METABOLOMICS IDFL2F1ANI0006
InChIKeyOAUREGNZECGNQS-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H20O4/c1-12(2)3-4-14-9-16-18(23)11-19(24-20(16)10-17(14)22)13-5-7-15
(21)8-6-13/h3,5-10,19,21-22H,4,11H2,1-2H3
SMILESC1(O)=CC2OC(C3C=CC(O)=CC=3)CC(=O)C=2C=C1C/C=C(/C)\C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings3Aromatic Rings2Rotatable Bonds3
 van der Waals
Molecular Volume
309.72Topological Polar
Surface Area
68.83Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP4.31Molar
Refractivity
91.67