Ketcher 04301515472D 1   1.00000     0.00000     0

 23 23  0     1  0            999 V2000
   16.4373  -18.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4373  -17.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4411  -18.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2840  -18.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5407  -16.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2840  -16.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8932  -17.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0924  -19.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1308  -18.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1806  -16.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1768  -16.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0236  -16.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8703  -16.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7171  -16.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5639  -16.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4604  -16.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6137  -17.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0274  -18.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8741  -18.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7209  -18.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6175  -18.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4642  -18.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3110  -18.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  2  0     0  0
  2  5  1  0     0  0
  2  6  1  6     0  0
  3  7  1  0     0  0
  3  8  2  0     0  0
  4  9  1  0     0  0
  6 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  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 15 17  2  0     0  0
  5  7  2  0     0  0
  9 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  END
> <ID>
CHEBI:34159

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

> <DEFINITION>
A prostaglandin J derivative comprising prostaglandin J2 lacking the 15-hydroxy group and having C=C double bonds at the 12- and 14-positions.

> <STAR>
3

> <SYNONYM>
delta-12,14-15-Deoxy-PGJ2; 15-Deoxy-PGJ2; 15-Deoxy-delta-12,14-prostaglandin J2; 15-Deoxy-delta-12,14-PGJ2

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

> <FORMULA>
C20H28O3

> <MASS>
316.43450

> <MONOISOTOPIC_MASS>
316.20384

> <CHARGE>
0

> <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)/b9-7-,10-6+,18-13+/t17-/m0/s1

> <INCHIKEY>
VHRUMKCAEVRUBK-GODQJPCRSA-N

> <REAXYS_REGISTRY_NUMBER>
9220741

> <KEGG_COMPOUND_ACCESSION>
C14717

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA03010021

> <PUBMED_CITATION>
10917568; 11030710; 11872377; 11961117; 12032289; 12970094; 15487891; 15694358; 15750045; 15821150; 15843042; 16413037; 16795079; 17074064; 17074304; 18278062; 18367541; 18671867; 19050284; 19299483; 19494510

$$$$