5282835
  CDK     0425242200

 20 19  0  0  0  0  0  0  0  0999 V2000
    2.0930   -1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0 
  2 19  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  8 11  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 15  2  0  0  0  0 
 13 19  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 18  2  0  0  0  0 
 17 18  1  0  0  0  0 
 17 20  1  0  0  0  0 
M  END
> <ID>
CHEBI:230563

> <NAME>
3e,9z,12z,15z-octadecatetraenoic acid

> <STAR>
2

> <IUPAC_NAME>
(3E,9Z,12Z,15Z)-octadeca-3,9,12,15-tetraenoic acid

> <FORMULA>
C18H28O2

> <MASS>
276.420

> <MONOISOTOPIC_MASS>
276.20893

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,15-16H,2,5,8,11-14,17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,16-15+

> <INCHIKEY>
JNIPNHCEUZIVID-BPJKAVOUSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01030167

$$$$