Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01170051
Common NamePimelic acid (W)
Systematic NameHeptanedioic acid
Synonyms-
Exact Mass
160.0736 (neutral)    Calculate m/z:
FormulaC7H12O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassDicarboxylic acids [FA0117]
LIPIDAT ID1821
PubChem CID385
KEGG IDC02656
HMDB IDHMDB0000857
CHEBI ID30531
PlantFA ID10240
InChIKeyWLJVNTCWHIRURA-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
SMILESC(CCCCCC(=O)O)(=O)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms11Rings0Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
159.54Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP1.11Molar
Refractivity
38.36