Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12100003
Common NameDalbergin
Systematic Name-
Synonyms-
Exact Mass
268.0736 (neutral)    Calculate m/z:
FormulaC16H12O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID442768
KEGG IDC10414
InChIKeyAZELSOYQOIUPBZ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H12O4/c1-19-15-9-14-12(7-13(15)17)11(8-16(18)20-14)10-5-3-2-4-6-10/h
2-9,17H,1H3
SMILESC12C=C(OC)C(O)=CC=1C(C1C=CC=CC=1)=CC(=O)O2
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings3Aromatic Rings3Rotatable Bonds2
 van der Waals
Molecular Volume
229.62Topological Polar
Surface Area
59.67Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP4.07Molar
Refractivity
76.24