Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12100008
Common NameNordalbergin
Systematic Name6,7-Dihydroxy-4-phenylcoumarin
Synonyms-
Exact Mass
254.0579 (neutral)    Calculate m/z:
FormulaC15H10O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID5320203
METABOLOMICS IDFLNA29NS0004
InChIKeyTZRNJQYCOSMOJS-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H10O4/c16-12-6-11-10(9-4-2-1-3-5-9)7-15(18)19-14(11)8-13(12)17/h1-8,
16-17H
SMILESOC1C(O)=CC2C(C3C=CC=CC=3)=CC(=O)OC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms19Rings3Aromatic Rings3Rotatable Bonds1
 van der Waals
Molecular Volume
212.32Topological Polar
Surface Area
70.67Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP3.77Molar
Refractivity
71.36