Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA08030027
Common NameN-butanoyl-homoserine lactone
Systematic NameN-butanoyl-homoserine lactone
SynonymsC4:0-HSL
Exact Mass
171.0895 (neutral)    Calculate m/z:
FormulaC8H13NO3
CategoryFatty Acyls [FA]
Main ClassFatty amides [FA08]
Sub ClassFatty acyl homoserine lactones [FA0803]
PubChem CID-
InChIKeyVFFNZZXXTGXBOG-LURJTMIESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1
SMILES[C@@H]1(CCOC1=O)NC(=O)CCC
StatusActive
ReferencesDetection of acyl-homoserine lactones by Escherichia and Salmonella. Jitesh A. Soares and Brian M. M. Ahmer. Current Opinion in Microbiology. Volume 14, Issue 2, April 2011, Pages 188-193. https://doi.org/10.1016/j.mib.2011.01.006

https://www.sciencedirect.com/science/article/pii/S136952741100018X#bib0080
Calculated physicochemical properties (?):
 Heavy Atoms12Rings1Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
166.69Topological Polar
Surface Area
57.47Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP0.79Molar
Refractivity
43.42