Ketcher 02191611092D 1   1.00000     0.00000     0

 24 23  0     0  0            999 V2000
   12.7569   -3.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8908   -2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0248   -3.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1587   -2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -3.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -4.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -4.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -5.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -6.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -7.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1587   -7.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0248   -7.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8908   -7.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569   -7.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569   -6.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6228   -5.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4890   -6.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3550   -4.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2211   -6.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3550   -5.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6229   -7.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6229   -8.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6229   -2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4890   -3.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  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  2  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 20  1  0     0  0
 20 18  2  0     0  0
 20 19  1  0     0  0
 14 21  1  0     0  0
 21 22  1  0     0  0
  1 23  1  0     0  0
 23 24  1  0     0  0
M  CHG  1  19  -1
M  END
> <ID>
CHEBI:90822

> <NAME>
5-HPETE(1-)

> <DEFINITION>
A HPETE anion that is the conjugate base of 5-HPETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
5-hydroperoxy-(6E,8Z,11Z,14Z)-icosatetraenoate; 5-hydroperoxy-(6E,8Z,11Z,14Z)-eicosatetraenoate; (6E,8Z,11Z,14Z)-5-hydroperoxyicosatetraenoate

> <IUPAC_NAME>
(6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate

> <FORMULA>
C20H31O4

> <MASS>
335.459

> <MONOISOTOPIC_MASS>
335.22278

> <CHARGE>
-1

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

> <INCHI>
InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-14+

> <INCHIKEY>
JNUUNUQHXIOFDA-XTDASVJISA-M

> <PUBMED_CITATION>
10542053

$$$$