LMFA02010030
  LIPID_MAPS_STRUCTURE_DATABASE

 29 29  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 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2847    7.8609    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
    6.4896    8.7639    0.0000 O   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
   11.1694    8.2804    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
   15.0345    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
   13.1644    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
   11.2943    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
    9.4242    6.7372    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
    7.7371    7.7081    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
    6.0606    7.1260    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
    9.2816    7.7701    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
    8.4890    6.1973    0.0000 C   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  2  0     0  0
  7  9  1  0     0  0
 15  1  1  0     0  0
 15 10  2  0     0  0
 24 11  2  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 27 14  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 29  1  0     0  0
 23 28  1  1     0  0
 22 29  1  1     0  0
 22 26  1  0     0  0
 23 22  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 25  2  0     0  0
 27 28  1  0     0  0
M  END
> <LM_ID>
LMFA02010030

> <COMMON_NAME>
12-oxo-PDA-Asp

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

> <FORMULA>
C22H33NO6

> <MASS>
407.23

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Octadecanoids [FA02]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>
(cis)-(+)-OPDA-Asp; N-12-oxo-phytodienyl aspartic acid

> <INCHI_KEY>
KEAFULWRYCQGEB-RNRBKQTQSA-N

> <INCHI>
InChI=1S/C22H33NO6/c1-2-3-7-11-17-16(13-14-19(17)24)10-8-5-4-6-9-12-20(25)23-18(22(28)29)15-21(26)27/h3,7,13-14,16-18H,2,4-6,8-12,15H2,1H3,(H,23,25)(H,26,27)(H,28,29)/b7-3-/t16-,17-,18-/m0/s1

> <SMILES>
N(C(CCCCCCC[C@@H]1[C@@H](C(C=C1)=O)C/C=C\CC)=O)[C@@H](CC(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

$$$$