LMFA02010029
  LIPID_MAPS_STRUCTURE_DATABASE

 30 30  0     0  0            999 V2000
   15.6866    6.3607    0.0000 N   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
   17.4186    8.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4185    9.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2845    9.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5524    9.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   15.0345    7.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1     0  0
  2  3  1  0     0  0
  2  4  1  0     0  0
  3  5  2  0     0  0
  3  6  1  0     0  0
  4  7  1  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  8 10  1  0     0  0
 25  1  1  0     0  0
 13 12  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 14  1  0     0  0
 18 11  1  1     0  0
 17 12  1  1     0  0
 19 11  1  0     0  0
 20 19  1  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 13 26  2  0     0  0
 27 26  1  0     0  0
 28 27  1  0     0  0
 16 29  2  0     0  0
 25 30  2  0     0  0
M  END
> <LM_ID>
LMFA02010029

> <COMMON_NAME>
12-oxo-PDA-Glu

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

> <FORMULA>
C23H35NO6

> <MASS>
421.25

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Octadecanoids [FA02]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(cis)-(+)-OPDA-Glu; N-12-oxo-phytodienyl glutamic acid

> <INCHI_KEY>
MFQXLFWLPADQKT-LJYNCLAQSA-N

> <INCHI>
InChI=1S/C23H35NO6/c1-2-3-7-11-18-17(13-15-20(18)25)10-8-5-4-6-9-12-21(26)24-19(23(29)30)14-16-22(27)28/h3,7,13,15,17-19H,2,4-6,8-12,14,16H2,1H3,(H,24,26)(H,27,28)(H,29,30)/b7-3-/t17-,18-,19-/m0/s1

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

> <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

$$$$