CDK     0325211351

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065   -0.8145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -1.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240   -1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304   -2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479   -2.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590   -1.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -3.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765   -0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -3.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5940   -1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -4.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3115   -0.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -4.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0290   -1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023   -5.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7464   -0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198   -6.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4639   -1.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4704   -2.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1814   -0.7822    0.0000 O   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 
  4  5  2  3  0  0  0 
  4  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 20 23  1  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  CHG  1  23  -1
M  END
> <ID>
CHEBI:167845

> <NAME>
9-nitrooleate

> <STAR>
2

> <IUPAC_NAME>
9-nitrooctadec-9-enoate

> <FORMULA>
C18H32NO4

> <MASS>
326.458

> <MONOISOTOPIC_MASS>
326.23368

> <CHARGE>
-1

> <SMILES>
O=[N+]([O-])C(=CCCCCCCCC)CCCCCCCC(=O)[O-]

> <INCHI>
InChI=1S/C18H33NO4/c1-2-3-4-5-6-8-11-14-17(19(22)23)15-12-9-7-10-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/p-1

> <INCHIKEY>
CQOAKBVRRVHWKV-UHFFFAOYSA-M

$$$$