Marvin  01311215492D          

 15 15  0  0  1  0            999 V2000
   11.2728   -5.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9866   -4.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7018   -5.1675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9854   -3.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4156   -4.7538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1655   -5.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7166   -4.4754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3029   -3.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4963   -3.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3369   -5.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5577   -4.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438   -5.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5564   -3.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1286   -4.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4148   -5.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  5  3  1  1  0  0  0
  6 10  2  0  0  0  0
  5  6  1  0  0  0  0
  2  3  1  0  0  0  0
  1 11  1  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
  2  4  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
  6  7  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <ID>
CHEBI:63789

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

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

> <STAR>
3

> <SYNONYM>
N-(beta-ketocaproyl)-L-homoserine lactone; N-(3-ketohexanoyl)-L-homoserine lactone; N-(3-ketocaproyl)-L-homoserine lactone; (S)-3-(3-oxohexanamido)butyrolactone; (S)-3-(3-oxohexanamido)-2-oxotetrahydrofuran; (S)-3-(3-ketohexanamido)butyrolactone; (S)-3-(3-ketohexanamido)-2-oxotetrahydrofuran

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

> <FORMULA>
C10H15NO4

> <MASS>
213.23040

> <MONOISOTOPIC_MASS>
213.10011

> <CHARGE>
0

> <SMILES>
CCCC(=O)CC(=O)N[C@H]1CCOC1=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)/t8-/m0/s1

> <INCHIKEY>
YRYOXRMDHALAFL-QMMMGPOBSA-N

> <REAXYS_REGISTRY_NUMBER>
7479823

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