Marvin  07250610162D          

 22 21  0  0  0  0            999 V2000
    5.3438    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2299    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6588    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3733    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0878    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    2.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7727    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720    0.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010    0.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 19  1  0  0  0  0
 19  9  2  0  0  0  0
  9 21  1  0  0  0  0
 21 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  4  0  0  0
 21 22  1  4  0  0  0
M  END
> <ID>
CHEBI:36331

> <NAME>
octadeca-10,12-dienoic acid

> <DEFINITION>
A conjugated linoleic acid having double bonds at positions 10 and 12.

> <STAR>
3

> <SYNONYM>
C18:2, n-6,8; 18:2, n-6,8; 10,12-octadecadienoic acid; 10,12-18:2

> <IUPAC_NAME>
octadeca-10,12-dienoic acid

> <FORMULA>
C18H32O2

> <MASS>
280.44548

> <MONOISOTOPIC_MASS>
280.24023

> <CHARGE>
0

> <SMILES>
[H]C(CCCCCCCCC(O)=O)=CC([H])=CCCCCC

> <INCHI>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)

> <INCHIKEY>
GKJZMAHZJGSBKD-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
9276105

> <PUBMED_CITATION>
8169661

$$$$