CDK     1030232200

 21 21  0  0  0  0  0  0  0  0999 V2000
    5.1890   -1.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8021   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6091   -1.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0216   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9447   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4695   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421   -0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4597   -2.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652   -2.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6411    0.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3271   -1.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  2  0  0  0  0 
  4  8  1  0  0  0  0 
  5  9  2  0  0  0  0 
  6 10  2  0  0  0  0 
  6 11  1  0  0  0  0 
  7 12  1  0  0  0  0 
  8 13  2  0  0  0  0 
  8 14  1  0  0  0  0 
  9 15  1  0  0  0  0 
 14 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 
 20 21  1  0  0  0  0 
  5  7  1  0  0  0  0 
M  END
> <ID>
CHEBI:206761

> <NAME>
Magnesidin A anion

> <STAR>
2

> <IUPAC_NAME>
(5Z)-1-acetyl-5-ethylidene-4-hydroxy-3-octanoylpyrrol-2-one

> <FORMULA>
C16H23NO4

> <MASS>
293.363

> <MONOISOTOPIC_MASS>
293.16271

> <CHARGE>
0

> <SMILES>
O=C1N(/C(=C\C)/C(=C1C(=O)CCCCCCC)O)C(=O)C

> <INCHI>
InChI=1S/C16H23NO4/c1-4-6-7-8-9-10-13(19)14-15(20)12(5-2)17(11(3)18)16(14)21/h5,20H,4,6-10H2,1-3H3/b12-5-

> <INCHIKEY>
KVUSAHYINQEOIX-XGICHPGQSA-N

$$$$