5312526
  CDK     0910211425

 22 21  0  0  0  0  0  0  0  0999 V2000
    2.0930    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9538    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6682   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3827    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0 
  2 22  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  4 10  1  0  0  0  0 
  5 15  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6 11  1  0  0  0  0 
  7 12  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 10 16  1  0  0  0  0 
 11 17  1  0  0  0  0 
 12 19  1  0  0  0  0 
 13 18  1  0  0  0  0 
 14 20  1  0  0  0  0 
 15 21  1  0  0  0  0 
 16 17  2  0  0  0  0 
 18 19  2  0  0  0  0 
 20 22  1  0  0  0  0 
M  END
> <ID>
CHEBI:180357

> <NAME>
7,13-Eicosadienoic acid

> <STAR>
2

> <IUPAC_NAME>
(7E,13E)-icosa-7,13-dienoic acid

> <FORMULA>
C20H36O2

> <MASS>
308.506

> <MONOISOTOPIC_MASS>
308.27153

> <CHARGE>
0

> <SMILES>
OC(=O)CCCCC/C=C/CCCC\C=C\CCCCCC

> <INCHI>
InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h7-8,13-14H,2-6,9-12,15-19H2,1H3,(H,21,22)/b8-7+,14-13+

> <INCHIKEY>
YWBNXYNLHNWVRC-SCCLZRITSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01030375

$$$$