Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12050028
Common NameDurlettone
Systematic Name-
Synonyms-
Exact Mass
336.1362 (neutral)    Calculate m/z:
FormulaC21H20O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID3693845
METABOLOMICS IDFLIA1ANI0002
InChIKeyHVGQBDGAJOAKIO-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H20O4/c1-14(2)10-11-24-16-6-4-15(5-7-16)19-13-25-20-12-17(23-3)8-9-18(20)21(19)22/h4-10,12-13H,11H2,1-3H3
Click to highlight InChI
SMILES
C1(OC)=CC2OC=C(C3C=CC(OC/C=C(\C)/C)=CC=3)C(=O)C=2C=C1
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings3Aromatic Rings3Rotatable Bonds5
 van der Waals
Molecular Volume
313.48Topological Polar
Surface Area
48.67Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
4
 logP6.00Molar
Refractivity
100.00