118701780
  CDK     1203211123

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.0930    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0 
  2  5  1  0  0  0  0 
  3  5  2  0  0  0  0 
  4 21  2  0  0  0  0 
  5 15  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8 12  1  0  0  0  0 
  9 15  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 12 17  1  0  0  0  0 
 13 16  1  0  0  0  0 
 14 18  1  0  0  0  0 
 15 19  2  0  0  0  0 
 16 21  1  0  0  0  0 
 18 20  2  0  0  0  0 
 19 20  1  0  0  0  0 
M  CHG  1   2  -1
M  CHG  1   5   1
M  END
> <ID>
CHEBI:186691

> <NAME>
Dinor-10-NO2-CLA

> <STAR>
2

> <IUPAC_NAME>
(7E,9E)-10-nitrohexadeca-7,9-dienoic acid

> <FORMULA>
C16H27NO4

> <MASS>
297.395

> <MONOISOTOPIC_MASS>
297.19401

> <CHARGE>
0

> <SMILES>
OC(=O)CCCCC\C=C\C=C(\[N+]([O-])=O)/CCCCCC

> <INCHI>
InChI=1S/C16H27NO4/c1-2-3-4-9-12-15(17(20)21)13-10-7-5-6-8-11-14-16(18)19/h7,10,13H,2-6,8-9,11-12,14H2,1H3,(H,18,19)/b10-7+,15-13+

> <INCHIKEY>
PXADSXFEFVVZKW-GRVINKSSSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01120008

$$$$