Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12140036
Common NameIsobavachin
Systematic Name-
Synonyms-
Exact Mass
324.1362 (neutral)    Calculate m/z:
FormulaC20H20O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavanones [PK1214]
PubChem CID11609510
METABOLOMICS IDFL2F1ANI0003
InChIKeyKYFBXCHUXFKMGQ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H20O4/c1-12(2)3-8-15-17(22)10-9-16-18(23)11-19(24-20(15)16)13-4-6-14
(21)7-5-13/h3-7,9-10,19,21-22H,8,11H2,1-2H3
SMILESC1(O)=C(C/C=C(\C)/C)C2OC(C3C=CC(O)=CC=3)CC(=O)C=2C=C1
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