Marvin  06260616132D          

 24 24  0  0  0  0            999 V2000
   -4.3072    1.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7921    0.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3072   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832   -0.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225    0.9245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8081    1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936    0.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686    0.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541    1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603    0.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748    1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    1.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    0.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    0.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225    0.0996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8081   -0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936    0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791   -1.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791   -0.3129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6647    0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0498   -0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932    0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3 15  1  0  0  0  0
 15  5  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  1  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <ID>
CHEBI:27485

> <NAME>
prostaglandin J2

> <DEFINITION>
A member of the class of prostaglandins J that consists of prosta-5,9,13-trien-1-oic acid substituted by an oxo group at position 11 and a hydroxy group at position 15 (the 5Z,13E,15S stereoisomer).

> <STAR>
3

> <SECONDARY_ID>
CHEBI:8521; CHEBI:26332

> <SYNONYM>
Prostaglandin J2; PGJ2; 9-Deoxy-delta-9-prostaglandin D2; 9-Deoxy-delta-9-pgd2

> <IUPAC_NAME>
(5Z,13E,15S)-15-hydroxy-11-oxoprosta-5,9,13-trien-1-oic acid

> <FORMULA>
C20H30O4

> <MASS>
334.44980

> <MONOISOTOPIC_MASS>
334.21441

> <CHARGE>
0

> <SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)C=CC1=O

> <INCHI>
InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1

> <INCHIKEY>
UQOQENZZLBSFKO-POPPZSFYSA-N

> <CAS_REGISTRY_NUMBER>
60203-57-8

> <REAXYS_REGISTRY_NUMBER>
8353080

> <CHEMIDPLUS>
60203-57-8

> <KEGG_COMPOUND_ACCESSION>
C05957

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA03010019

> <PUBMED_CITATION>
12213491

$$$$