Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12110468
Common NameAcacetin (W)
Systematic Name-
Synonyms-
Exact Mass
284.0685 (neutral)    Calculate m/z:
FormulaC16H12O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavones and Flavonols [PK1211]
PubChem CID5280442
METABOLOMICS IDFL3FABNS0001
HMDB IDHMDB0132457
CAYMAN ID20827
InChIKeyDANYIYRPLHHOCZ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-1
4/h2-8,17-18H,1H3
SMILESC1(O)=CC2OC(C3C=CC(OC)=CC=3)=CC(=O)C=2C(O)=C1
MS SpectraView MoNA MS spectra     
Ion mobilityView Ion mobility data
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings3Aromatic Rings3Rotatable Bonds2
 van der Waals
Molecular Volume
238.41Topological Polar
Surface Area
79.90Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP3.78Molar
Refractivity
77.91