Ketcher 07061513342D 1   1.00000     0.00000     0

 23 22  0     0  0            999 V2000
   14.0692   -6.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2031   -6.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9975   -6.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1314   -6.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9975   -5.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2653   -6.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3992   -6.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5332   -6.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6673   -6.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8012   -6.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9351   -6.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8633   -6.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2031   -7.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0690   -8.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9351   -7.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8012   -8.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6672   -7.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5331   -8.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3992   -7.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2653   -8.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0693   -5.2194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9354   -4.7195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2032   -4.7194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0     0  0
  1  2  2  0     0  0
 13  2  1  0     0  0
  3  4  1  0     0  0
  3  5  2  0     0  0
  3 12  1  0     0  0
  4  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 17 16  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
  1 21  1  0     0  0
 21 22  2  0     0  0
 21 23  1  0     0  0
M  CHG  2  21   1  23  -1
M  END
> <ID>
CHEBI:86329

> <NAME>
(9E)-9-nitrooctadecenoic acid

> <DEFINITION>
A nitro fatty acid that is (9E)-octadec-9-enoic (elaidic) acid substituted by a nitro group at position 9.

> <STAR>
3

> <SYNONYM>
9-nitro-9E-octadecenoic acid; (E)-9-nitrooctadec-9-enoic acid

> <IUPAC_NAME>
(9E)-9-nitrooctadec-9-enoic acid

> <FORMULA>
C18H33NO4

> <MASS>
327.45890

> <MONOISOTOPIC_MASS>
327.24096

> <CHARGE>
0

> <SMILES>
CCCCCCCC\C=C(/CCCCCCCC(O)=O)[N+]([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)/b17-14+

> <INCHIKEY>
CQOAKBVRRVHWKV-SAPNQHFASA-N

> <REAXYS_REGISTRY_NUMBER>
10378656

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01120004

> <PUBMED_CITATION>
25502724

$$$$