Ketcher 10031714492D 1   1.00000     0.00000     0

 24 23  0     0  0            999 V2000
   13.2595   -7.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2595   -5.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3933   -6.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3933   -7.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1915   -7.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9777   -7.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2180   -5.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864   -6.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2180   -7.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1915   -5.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9777   -6.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6882   -7.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6898   -7.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6898   -5.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6882   -5.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1259   -7.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1259   -6.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9922   -7.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8586   -7.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8586   -6.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9922   -5.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9922   -4.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1897   -8.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1884   -8.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0     0  0
  1  4  1  0     0  0
 17  2  1  0     0  0
  2  3  1  0     0  0
 10  7  2  0     0  0
  5  6  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  5  9  2  0     0  0
 10 11  1  0     0  0
 12  4  1  0     0  0
 12 13  1  0     0  0
 14 11  1  0     0  0
  6 13  1  0     0  0
 14 15  2  0     0  0
 15  3  1  0     0  0
 18 16  1  0     0  0
 21 17  1  0     0  0
 18 19  1  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 13 23  1  6     0  0
 12 24  1  1     0  0
M  CHG  1  20  -1
M  END
> <ID>
CHEBI:138003

> <NAME>
(5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoate

> <DEFINITION>
A (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoic acid; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
(14R,15R)-dihydroxy-(5Z,8Z,11Z)-icosatrienoate; (14R,15R)-dihydroxy-(5Z,8Z,11Z)-eicosatrienoate; (14R,15R)-DHET(1-)

> <IUPAC_NAME>
(5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosa-5,8,11-trienoate

> <FORMULA>
C20H33O4

> <MASS>
337.474

> <MONOISOTOPIC_MASS>
337.23843

> <CHARGE>
-1

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

> <INCHI>
InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/p-1/b6-4-,9-7-,13-10-/t18-,19-/m1/s1

> <INCHIKEY>
SYAWGTIVOGUZMM-JHIAIUNDSA-M

> <PUBMED_CITATION>
7840649

$$$$