16061128
  CDK     1103202310

 23 22  0  0  0  0  0  0  0  0999 V2000
    5.6655   -0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -3.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0 
  2 12  1  0  0  0  0 
  3 12  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
  8 10  2  0  0  0  0 
  9 12  1  0  0  0  0 
 11 13  2  0  0  0  0 
 13 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 14 18  1  0  0  0  0 
 15 16  2  0  0  0  0 
 17 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 18 19  2  0  0  0  0 
 20 22  2  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
M  END
> <ID>
CHEBI:157747

> <NAME>
(+/-)-8-HEPE

> <STAR>
2

> <IUPAC_NAME>
(5Z,9E,11Z,14Z,17Z)-8-hydroxyicosa-5,9,11,14,17-pentaenoic acid; (5Z,8S,9E,11Z,14Z,17Z)-8-hydroxyicosa-5,9,11,14,17-pentaenoic acid

> <FORMULA>
C20H30O3

> <MASS>
318.457

> <MONOISOTOPIC_MASS>
318.21949

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,14-11-,16-13+

> <INCHIKEY>
WLOUCHKFBGGNEB-GXIKJMEPSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA03070028

$$$$