Ketcher 05181511332D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
    0.3574   15.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343   14.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   13.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   12.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3150   14.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868   15.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587   14.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655   14.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374   15.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8092   14.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6811   15.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4250   15.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530   14.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530   13.7986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3150   13.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868   13.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587   13.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9306   13.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024   13.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744   13.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5463   13.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182   13.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2900   13.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  1  5  1  0     0  0
  2  3  1  0     0  0
  3 15  1  0     0  0
 15  5  1  0     0  0
  3  4  2  0     0  0
  5  6  1  6     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 13  1  0     0  0
 13 12  1  0     0  0
 13 14  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
M  CHG  1  12  -1
M  END
> <ID>
CHEBI:85236

> <NAME>
15-deoxy-Delta(12,14)-prostaglandin J2(1-)

> <DEFINITION>
A prostaglandin carboxylic acid anion that is the conjugate base of 15-deoxy-Δ12,14-prostaglandin J2. obtained by deprotonation of the carboxy group; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
15-deoxy-Delta(12,14)-prostaglandin J(2); 11-oxo-5Z,9,12E,14E-prostatetraenoate(1-)

> <IUPAC_NAME>
(5Z,12E,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oate

> <FORMULA>
C20H27O3

> <MASS>
315.42710

> <MONOISOTOPIC_MASS>
315.19657

> <CHARGE>
-1

> <SMILES>
CCCCC\C=C\C=C1/[C@@H](C\C=C/CCCC([O-])=O)C=CC1=O

> <INCHI>
InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/p-1/b9-7-,10-6+,18-13+/t17-/m0/s1

> <INCHIKEY>
VHRUMKCAEVRUBK-GODQJPCRSA-M

> <PUBMED_CITATION>
10200320; 11786541

$$$$