Marvin  11211113592D          

 21 21  0  0  1  0            999 V2000
    7.8728   -5.1111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6801   -5.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7662   -6.1031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4605   -5.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0127   -6.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2930   -4.7305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4808   -6.5158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1951   -6.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1951   -5.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9096   -6.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6242   -6.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3386   -6.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532   -6.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7676   -6.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7676   -7.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532   -7.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3386   -7.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6242   -7.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9096   -7.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1952   -7.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6242   -5.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  2  0  0  0  0
  3  7  1  1  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 21  2  0  0  0  0
M  END
> <ID>
CHEBI:44534

> <NAME>
N-(3-oxododecanoyl)-L-homoserine lactone

> <DEFINITION>
An N-acyl-L-homoserine lactone having 3-oxododecanoyl as the acyl substituent.

> <STAR>
3

> <SYNONYM>
N-(3-ketododecanoyl)-L-homoserine lactone; 3-oxo-C12-HSL; 3-oxo-C12-AHL

> <IUPAC_NAME>
3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]dodecanamide

> <FORMULA>
C16H27NO4

> <MASS>
297.38990

> <MONOISOTOPIC_MASS>
297.19401

> <CHARGE>
0

> <SMILES>
CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O

> <INCHI>
InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1

> <INCHIKEY>
PHSRRHGYXQCRPU-AWEZNQCLSA-N

> <REAXYS_REGISTRY_NUMBER>
7485197

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA08030001

> <PDBECHEM_ACCESSION>
OHN

> <PUBMED_CITATION>
10556916; 16495538; 17400249; 25188245

$$$$