Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12070007
Common NameNeodunol
Systematic Name-
Synonyms-
Exact Mass
280.0736 (neutral)    Calculate m/z:
FormulaC17H12O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID44257431
METABOLOMICS IDFLID1ANF0001
HMDB IDHMDB0033743
InChIKeyUUDOMPYHVUEXEE-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C17H12O4/c18-10-1-2-11-13-8-20-15-7-14-9(3-4-19-14)5-12(15)17(13)21-16(
11)6-10/h1-7,13,17-18H,8H2
SMILESC12OC=CC1=CC1C3OC4=CC(O)=CC=C4C3COC=1C=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings5Aromatic Rings2Rotatable Bonds0
 van der Waals
Molecular Volume
235.74Topological Polar
Surface Area
54.13Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP3.65Molar
Refractivity
76.31