Ketcher 02221610242D 1   1.00000     0.00000     0

 24 23  0     0  0            999 V2000
   12.4734    9.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6079    8.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7425    9.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8771    8.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0117    9.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3421    8.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0280    8.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444    9.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    8.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    7.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0296    7.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9340    7.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9153    7.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8224    7.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6636    7.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5165    7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3694    7.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2224    7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752    7.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9281    7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7810    7.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0117   10.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5165    6.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4734   10.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  1  6  1  0     0  0
  7  5  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 12 13  2  0     0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 16 15  1  0     0  0
 17 16  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
  5 22  1  1     0  0
 16 23  1  6     0  0
  1 24  2  0     0  0
M  CHG  1   6  -1
M  END
> <ID>
CHEBI:90813

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

> <DEFINITION>
An icosanoid anion that is the conjugate base of 5(S),15(S)-DiHETE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
(5S,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosatetraenoate; (5S,15S)-dihydroxy-(6E,8Z,11Z,13E)-icosatetraenoate; (5S,15S)-dihydroxy-(6E,8Z,11Z,13E)-eicosatetraenoate; (5S,15S)-dihydroxy-(6E,8Z,11Z,13E)-eicosatetraenoate

> <IUPAC_NAME>
(5S,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate

> <FORMULA>
C20H31O4

> <MASS>
335.459

> <MONOISOTOPIC_MASS>
335.22278

> <CHARGE>
-1

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

> <INCHI>
InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1

> <INCHIKEY>
UXGXCGPWGSUMNI-BVHTXILBSA-M

$$$$