Marvin  12041213342D          

 15 15  0  0  0  0            999 V2000
   10.2486  -28.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8814  -28.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4362  -29.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5785  -30.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6633  -29.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2455  -24.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4902  -25.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1649  -25.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4146  -26.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0915  -26.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3316  -27.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0046  -27.2424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9047  -29.9955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8968  -28.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0284  -27.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  5  1  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  1  1  0  0  0  0
  1  2  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
 11 14  2  0  0  0  0
  2  3  1  0  0  0  0
  9 15  2  0  0  0  0
M  END
> <ID>
CHEBI:29640

> <NAME>
N-(3-oxohexanoyl)homoserine lactone

> <DEFINITION>
A N-acyl homoserine lactone that is the monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 3-oxohexanoic acid with the amino group of homoserine lactone.

> <STAR>
3

> <SYNONYM>
N-(beta-ketocapryloyl)-homoserine lactone; N-(3-oxohexanoyl)homoserine lactone; N-(3-Oxohexanoyl)homoserine lactone; N-(3-oxohexanoyl)-3-aminodihydro-2(3H)-furanone; Luciferase autoinducer; Autoinducer 1; AI-1 lactone; AI-1 (Vibrio fischeri); 3-oxo-N-(tetrahydro-2-oxo-3-furanyl)hexanamide; 3-oxo-C6-AHL

> <IUPAC_NAME>
3-oxo-N-(2-oxotetrahydrofuran-3-yl)hexanamide

> <FORMULA>
C10H15NO4

> <MASS>
213.23040

> <MONOISOTOPIC_MASS>
213.10011

> <CHARGE>
0

> <SMILES>
CCCC(=O)CC(=O)NC1CCOC1=O

> <INCHI>
InChI=1S/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)

> <INCHIKEY>
YRYOXRMDHALAFL-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
76924-95-3

> <REAXYS_REGISTRY_NUMBER>
13576940

> <CHEMIDPLUS>
76924-95-3

> <KEGG_COMPOUND_ACCESSION>
C11839

> <METACYC_ACCESSION>
CPD-10780

> <PUBMED_CITATION>
7236614

$$$$