Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01170014
Common NameBrassylic acid
Systematic NameTridecanedioic acid
Synonyms-
Exact Mass
244.1675 (neutral)    Calculate m/z:
FormulaC13H24O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassDicarboxylic acids [FA0117]
LIPIDAT ID1816
PubChem CID10458
HMDB IDHMDB0002327
PlantFA ID10244
InChIKeyDXNCZXXFRKPEPY-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H
,16,17)
SMILESC(CCCCCCCCCCCC(=O)O)(=O)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms17Rings0Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
263.34Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP3.45Molar
Refractivity
66.06