Ketcher 02191616572D 1   1.00000     0.00000     0

 23 22  0     0  0            999 V2000
    9.8591   -4.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9931   -4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1270   -4.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2609   -4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3950   -4.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3950   -5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290   -6.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290   -7.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3950   -7.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3950   -8.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2609   -9.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1270   -8.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9931   -9.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8591   -8.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8591   -7.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7251   -7.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8591   -5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7251   -6.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5911   -7.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4571   -7.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4571   -6.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3233   -7.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7251   -4.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  0     0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 17 18  1  0     0  0
 16 19  1  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 20 22  1  0     0  0
  1 23  1  0     0  0
M  CHG  1  22  -1
M  END
> <ID>
CHEBI:90825

> <NAME>
18-HEPE(1-)

> <DEFINITION>
An icosanoid anion that is the conjugate base of 18-HEPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
18-hydroxy-(5Z,8Z,11Z,14Z,16E)-icosapentaenoate; 18-hydroxy-(5Z,8Z,11Z,14Z,16E)-eicosapentaenoate; 18-HEPE; (5Z,8Z,11Z,14Z,16E)-18-hydroxyicosapentaenoate

> <IUPAC_NAME>
(5Z,8Z,11Z,14Z,16E)-18-hydroxyicosa-5,8,11,14,16-pentaenoate

> <FORMULA>
C20H29O3

> <MASS>
317.443

> <MONOISOTOPIC_MASS>
317.21222

> <CHARGE>
-1

> <SMILES>
C(CC)(/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])O

> <INCHI>
InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/p-1/b6-4-,7-5-,12-10-,13-11-,17-15+

> <INCHIKEY>
LRWYBGFSVUBWMO-UXNZXXPISA-M

> <PUBMED_CITATION>
17114001

$$$$