LMFA02010020
  LIPID_MAPS_STRUCTURE_DATABASE

 21 21  0     0  0            999 V2000
    8.4890    8.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433    6.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2816    7.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7230    8.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    7.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6873    6.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7371    7.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7371    8.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4242    8.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3592    8.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2943    8.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2293    8.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1644    8.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0995    8.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0345    8.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2857    7.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1694    6.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0530    7.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    6.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6866    8.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0345    7.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  4  1  0  0  0  0
  8  1  1  0  0  0  0
  7  2  1  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  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
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
  3 16  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
  6 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
M  END
> <LM_ID>
LMFA02010020

> <COMMON_NAME>
iso-12-oxo-PDA

> <SYSTEMATIC_NAME>
8-[3-oxo-2-[(Z)-pent-2-enyl]cyclopenten-1-yl]octanoic acid

> <FORMULA>
C18H28O3

> <MASS>
292.20

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Octadecanoids [FA02]

> <SUB_CLASS>
12-oxophytodienoic acid metabolites [FA0201]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
15(Z)-12-oxo-9(13),15-phytodienoic acid; iso-12-OPDA; Tetrahydrodicranenone B

> <INCHI_KEY>
RHVWQVSLVMXMBR-CLTKARDFSA-N

> <INCHI>
InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7H,2,4-6,8-14H2,1H3,(H,20,21)/b7-3-

> <SMILES>
C(CCCCCCC(=O)O)C1CCC(=O)C=1C/C=C\CC

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
FA 18:4;O

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
10424442

> <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]; Carbocyclic fatty acids [FA0114]

> <ALT_CLASS_LEVEL4S>
-; -; -

> <TAXONOMY>
3218

> <CITATION>
33059187

$$$$