Ketcher 07182310182D 1   1.00000     0.00000     0

 23 22  0     1  0            999 V2000
   11.4740   -2.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6079   -1.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7420   -2.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8758   -1.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0100   -2.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0100   -3.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438   -3.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438   -4.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0100   -5.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0100   -6.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8758   -6.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7420   -6.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6079   -6.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4740   -6.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4740   -5.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3399   -4.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2060   -5.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4740   -3.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3399   -3.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0721   -3.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9381   -5.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0721   -4.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2778   -3.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  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  1  0     0  0
  7  8  1  0     0  0
  8  9  2  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
 16 17  1  0     0  0
 17 22  1  0     0  0
 18 19  1  0     0  0
 22 20  2  0     0  0
 22 21  1  0     0  0
  7 23  1  1     0  0
M  CHG  1  21  -1
M  END
> <ID>
CHEBI:195401

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

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

> <STAR>
2

> <SYNONYM>
(12S)-hydroxy-(5Z,8Z,10E,14Z,17Z)-eicosapentaenoate

> <FORMULA>
C20H29O3

> <MASS>
317.450

> <MONOISOTOPIC_MASS>
317.21222

> <CHARGE>
-1

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

> <INCHI>
InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1

> <INCHIKEY>
MCRJLMXYVFDXLS-UOLHMMFFSA-M

> <PUBMED_CITATION>
36608588

$$$$