LMFA02010026
  LIPID_MAPS_STRUCTURE_DATABASE

 28 28  0     0  0            999 V2000
    8.4890    6.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433    8.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2816    7.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7230    6.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    7.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6873    8.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7371    7.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7371    6.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4242    6.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3592    6.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2943    6.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2293    6.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1644    6.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0995    6.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0345    6.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2857    7.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1694    8.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0530    7.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    8.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6866    6.3607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0345    7.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5527    6.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4187    6.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5526    7.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4187    5.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2847    6.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4187    8.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6866    8.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  4  1  0     0  0
  8  1  1  1     0  0
  7  2  1  1     0  0
  9  1  1  0     0  0
 10  9  1  0     0  0
 11 10  1  0     0  0
 12 11  1  0     0  0
 13 12  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
  3 16  2  0     0  0
 17 16  1  0     0  0
 18 17  1  0     0  0
  6 19  2  0     0  0
 15 20  1  0     0  0
 15 21  2  0     0  0
 22 20  1  1     0  0
 22 23  1  0     0  0
 22 24  1  0     0  0
 23 25  2  0     0  0
 23 26  1  0     0  0
 24 27  1  0     0  0
 24 28  1  0     0  0
M  END
> <LM_ID>
LMFA02010026

> <COMMON_NAME>
12-oxo-PDA-Val

> <SYSTEMATIC_NAME>
N-(1S,2S)-3-oxo-2-(2'Z-pentenyl)cyclopent-4-eneoctanyl valine

> <FORMULA>
C23H37NO4

> <MASS>
391.27

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Octadecanoids [FA02]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(cis)-(+)-OPDA-Val; N-12-oxo-phytodienyl valine

> <INCHI_KEY>
DTSRKGPFOWDWKR-YOODTRIKSA-N

> <INCHI>
InChI=1S/C23H37NO4/c1-4-5-9-13-19-18(15-16-20(19)25)12-10-7-6-8-11-14-21(26)24-22(17(2)3)23(27)28/h5,9,15-19,22H,4,6-8,10-14H2,1-3H3,(H,24,26)(H,27,28)/b9-5-/t18-,19-,22-/m0/s1

> <SMILES>
C(CCCCCCC(=O)N[C@@H](C(C)C)C(O)=O)[C@H]1C=CC(=O)[C@H]1C/C=C\CC

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
-

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
3702

> <CITATION>
39607728

$$$$