LMFA03100012
  LIPID_MAPS_STRUCTURE_DATABASE

 25 24  0  0  0  0  0  0  0  0999 V2000
    9.1636    7.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8863    7.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1636    6.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4352    7.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7066    7.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9780    7.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2970    7.4077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4974    7.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    6.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4974    6.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2970    6.5730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9780    6.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7066    6.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4352    6.0823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1639    6.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8923    6.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6209    6.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3495    6.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0780    6.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8068    6.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5352    6.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2639    6.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813    8.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813    5.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4352    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 23  2  0  0  0  0
 10 24  2  0  0  0  0
 14 25  1  6  0  0  0
M  END
> <LM_ID>
LMFA03100012

> <COMMON_NAME>
12-iso-LGE2

> <SYSTEMATIC_NAME>
(5S,9R)-7,8-seco-6,8-dioxo-12S-hydroxy-10E,14Z-prostadienoic acid

> <FORMULA>
C20H32O5

> <MASS>
352.22

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Eicosanoids [FA03]

> <SUB_CLASS>
Levuglandins [FA0310]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(5S,6R,7E,9S,11Z)-5-acetyl-6-formyl-9-hydroxyheptadeca-7,11-dienoic acid

> <INCHI_KEY>
GBEDJTHHSCZHJV-FHEBZHCZSA-N

> <INCHI>
InChI=1S/C20H32O5/c1-3-4-5-6-7-8-10-18(23)14-13-17(15-21)19(16(2)22)11-9-12-20(24)25/h7-8,13-15,17-19,23H,3-6,9-12H2,1-2H3,(H,24,25)/b8-7-,14-13+/t17-,18-,19+/m0/s1

> <SMILES>
C(CCC[C@H](C(=O)C)[C@@H](/C=C/[C@@H](O)C/C=C\CCCCC)C=O)(=O)O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
FA 20:4;O3

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
52921912

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
Fatty Acyls [FA]; Fatty Acyls [FA]; Fatty Acyls [FA]

> <ALT_MAIN_CLASSES>
Fatty Acids and Conjugates [FA01]; Fatty Acids and Conjugates [FA01]; Fatty Acids and Conjugates [FA01]

> <ALT_SUB_CLASSES>
Unsaturated fatty acids [FA0103]; Oxo fatty acids [FA0106]; Hydroxy fatty acids [FA0105]

> <ALT_CLASS_LEVEL4S>
-; -; -

> <TAXONOMY>
9606

> <CITATION>
11150730

$$$$