Ketcher 01211612092D 1   1.00000     0.00000     0

 24 23  0     1  0            999 V2000
   10.4303   -7.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5778   -7.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7254   -7.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8229   -7.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9702   -7.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9702   -6.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018   -5.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018   -4.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9704   -4.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9704   -3.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8388   -2.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7076   -3.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5760   -2.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4444   -3.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4443   -4.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3127   -4.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333   -4.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4180   -6.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2202   -5.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1228   -6.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9753   -5.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8278   -6.3619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9753   -4.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333   -3.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0     0  0
  7  8  1  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
  8 17  1  1     0  0
  1 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 21 23  2  0     0  0
 17 24  1  0     0  0
M  CHG  1  22  -1
M  END
> <ID>
CHEBI:90772

> <NAME>
12(S)-HpEPE(1-)

> <DEFINITION>
A 12-HPEPE anion that is the conjugate base of 12(S)-HpEPE arising from deprotonation of the carboxylic acid function; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
(5Z,8Z,10E,12S,14Z-17Z)-12-hydroperoxyicosapentaenoate; (12S)-hydroperoxy-(5Z,8Z,10E,14Z-17Z)-icosapentaenoate; (12S)-hydroperoxy-(5Z,8Z,10E,14Z-17Z)-eicosapentaenoate; (12S)-hydroperoxy-(5Z,8Z,10E,14Z,17Z)-eicosapentaenoate

> <IUPAC_NAME>
(5Z,8Z,10E,12S,14Z-17Z)-12-hydroperoxyicosa-5,8,10,14,17-pentaenoate

> <FORMULA>
C20H29O4

> <MASS>
333.443

> <MONOISOTOPIC_MASS>
333.20713

> <CHARGE>
-1

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

> <INCHI>
InChI=1S/C20H30O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,7-11,13-14,17,19,23H,2,5-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1

> <INCHIKEY>
HDMYXONNVAOHFR-UOLHMMFFSA-M

> <PUBMED_CITATION>
22984144

$$$$