Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA00000009
Common NameN-(6-aminohexanoyl)-6-aminohexanoic acid
Systematic Name6-(6-aminohexanamido)hexanoic acid
Synonyms-
Exact Mass
244.1787 (neutral)    Calculate m/z:
FormulaC12H24N2O3
CategoryFatty Acyls [FA]
Main ClassOther Fatty Acyls [FA00]
Sub Class-
PubChem CID895
KEGG IDC01255
CHEBI ID49255
InChIKeyIWENLYKHSZCPRD-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,
15)(H,16,17)
SMILESNCCCCCC(=O)NCCCCCC(=O)O
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms17Rings0Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
259.25Topological Polar
Surface Area
92.42Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP1.84Molar
Refractivity
67.62