Ketcher 02191609342D 1   1.00000     0.00000     0

 23 22  0     1  0            999 V2000
   10.8166   -2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9505   -2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0845   -2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2184   -2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3525   -2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3525   -3.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4865   -4.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4865   -5.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3525   -5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3525   -6.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2184   -7.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0845   -6.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9505   -7.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8166   -6.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8166   -5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6825   -5.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5487   -5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8166   -3.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6825   -4.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4147   -4.4679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2808   -5.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4147   -5.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6204   -5.9680    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  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
 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
  8 23  1  1     0  0
M  CHG  1  21  -1
M  END
> <ID>
CHEBI:90820

> <NAME>
11(R)-HEPE(1-)

> <DEFINITION>
An icosanoid anion that is the conjugate base of 11(R)-HEPE arising from deprotonation of the carboxylic acid group; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
(5Z,8Z,11R,12E,14Z,17Z)-11-hydroxyicosapentaenoate; (11R)-hydroxy-(5Z,8Z,12E,14Z,17Z)-icosapentaenoate; (11R)-hydroxy-(5Z,8Z,12E,14Z,17Z)-eicosapentaenoate; (11R)-hydroxy-(5Z,8Z,12E,14Z,17Z)-eicosapentaenoate

> <IUPAC_NAME>
(5Z,8Z,11R,12E,14Z,17Z)-11-hydroxyicosa-5,8,12,14,17-pentaenoate

> <FORMULA>
C20H29O3

> <MASS>
317.443

> <MONOISOTOPIC_MASS>
317.21222

> <CHARGE>
-1

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

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

> <INCHIKEY>
IDEHSDHMEMMYIR-DJWFCICMSA-M

> <PUBMED_CITATION>
11034610

$$$$