Marvin  08071314212D          

 20 19  0  0  0  0            999 V2000
   13.1292   -3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4146   -2.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8438   -2.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5583   -3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2728   -2.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9873   -3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7019   -2.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4164   -3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1309   -2.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8455   -3.3508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1309   -2.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7002   -3.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9856   -2.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2712   -3.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5568   -2.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8423   -3.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1278   -2.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133   -3.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988   -2.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   -3.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  2  0  0  0  0
 12  2  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <ID>
CHEBI:75108

> <NAME>
linoelaidic acid

> <DEFINITION>
An octadecadienoic acid containing two E (trans) double bonds at positions 9 and 12.

> <STAR>
3

> <SYNONYM>
trans-9,trans-12-Linoleic acid; C18:2, n-6,9 all-trans; 9E,12E-octadecadienoic acid; 18:2, n-6,9 all-trans

> <IUPAC_NAME>
(9E,12E)-octadeca-9,12-dienoic acid

> <FORMULA>
C18H32O2

> <MASS>
280.44550

> <MONOISOTOPIC_MASS>
280.24023

> <CHARGE>
0

> <SMILES>
CCCCC\C=C\C\C=C\CCCCCCCC(O)=O

> <INCHI>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6+,10-9+

> <INCHIKEY>
OYHQOLUKZRVURQ-AVQMFFATSA-N

> <CAS_REGISTRY_NUMBER>
506-21-8

> <REAXYS_REGISTRY_NUMBER>
1727104

> <CHEMIDPLUS>
506-21-8

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01030123

> <WIKIPEDIA_ACCESSION>
Linoelaidic_acid

> <PUBMED_CITATION>
1943087; 22198657; 22216328; 23065354; 23945414; 6818563

$$$$