LMFA03010021
  LIPID_MAPS_STRUCTURE_DATABASE

 23 23  0  0  0  0  0  0  0  0999 V2000
    6.2658    6.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    7.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836    7.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    6.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9314    7.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6437    7.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9314    5.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6437    6.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4663    7.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1788    7.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8910    7.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6035    7.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3159    7.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0283    7.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3159    6.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2293    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    5.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1320    6.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8762    5.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6203    6.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3645    5.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    6.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  6  0  0  0
  6  7  1  0  0  0  0
  1  8  2  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  5 17  2  0  0  0  0
 18  9  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
> <LM_ID>
LMFA03010021

> <COMMON_NAME>
15-deoxy-delta-12,14-PGJ2

> <SYSTEMATIC_NAME>
11-oxo-5Z,9,12E,14E-prostatetraenoic acid

> <FORMULA>
C20H28O3

> <MASS>
316.20

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Eicosanoids [FA03]

> <SUB_CLASS>
Prostaglandins [FA0301]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
15-deoxy-delta-12,14-Prostaglandin J2; 15-deoxy-PGJ2

> <INCHI_KEY>
VHRUMKCAEVRUBK-GODQJPCRSA-N

> <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

> <SMILES>
C1(=C/C=C/CCCCC)\C(=O)C=C[C@@H]\1C/C=C\CCCC(=O)O

> <KEGG_ID>
C14717

> <HMDB_ID>
HMDB0005079

> <CHEBI_ID>
34159

> <ABBREVIATION>
FA 20:6;O

> <CAYMAN_ID>
18570

> <SWISSLIPIDS_ID>
SLM:000399850

> <PUBCHEM_COMPOUND_ID>
5311211

> <LIPIDBANK_ID>
XPR1766

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
9606

> <CITATION>
20671299

$$$$