Ketcher 03081709372D 1   1.00000     0.00000     0

 24 23  0     1  0            999 V2000
    7.8088   -9.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088  -10.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6749  -10.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5408  -10.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5408   -9.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6749   -8.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4070   -8.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2729   -9.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1391   -8.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1391   -8.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0053   -9.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8715   -8.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7374   -9.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6033   -8.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4695   -9.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6033   -7.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4067  -10.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2729  -10.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1389  -10.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0049  -10.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8709  -10.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7369  -10.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4070   -7.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4067  -11.6551    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  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  7  1  0     0  0
  9  8  1  0     0  0
  9 10  2  0     0  0
 11 10  1  0     0  0
 12 11  1  0     0  0
 13 12  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 14 16  2  0     0  0
 17  4  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
  7 23  1  1     0  0
 17 24  1  6     0  0
M  CHG  1  15  -1
M  END
> <ID>
CHEBI:133903

> <NAME>
8(S),15(S)-DiHETE(1-)

> <DEFINITION>
A DiHETE(1−) that is the conjugate base of 8(S),15(S)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
(8S,15S)-dihydroxy-(5Z,9E,11Z,13E)-icosatetraenoate; (8S,15S)-dihydroxy-(5Z,9E,11Z,13E)-eicosatetraenoate; (8S,15S)-DiHETE(1-); (5Z,8S,9E,11Z,13E,15S)-8,15-dihydroxyicosatetraenoate; (5Z,8S,9E,11Z,13E,15S)-8,15-dihydroxyeicosatetraenoate

> <IUPAC_NAME>
(5Z,8S,9E,11Z,13E,15S)-8,15-dihydroxyicosa-5,9,11,13-tetraenoate

> <FORMULA>
C20H31O4

> <MASS>
335.459

> <MONOISOTOPIC_MASS>
335.22278

> <CHARGE>
-1

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

> <INCHI>
InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/p-1/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1

> <INCHIKEY>
NNPWRKSGORGTIM-HCCKYKKOSA-M

> <PUBMED_CITATION>
16143298

$$$$