Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA08030028
Common NameN-(3-oxo-butanoyl)-homoserine lactone
Systematic NameN-(3-oxo-butanoyl)-homoserine lactone
Synonyms3-oxo-C4:0-HSL
Exact Mass
185.0688 (neutral)    Calculate m/z:
FormulaC8H11NO4
CategoryFatty Acyls [FA]
Main ClassFatty amides [FA08]
Sub ClassFatty acyl homoserine lactones [FA0803]
PubChem CID-
InChIKeyFIHPLICEAUNEFV-LURJTMIESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C8H11NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h6H,2-4H2,1H3,(H,9,11)/t6-/m0
/s1
SMILES[C@@H]1(CCOC1=O)NC(=O)CC(=O)C
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 Atoms13Rings1Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
172.84Topological Polar
Surface Area
74.54Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
5
 logP-0.03Molar
Refractivity
43.81