LMFA02010031
  LIPID_MAPS_STRUCTURE_DATABASE

 21 21  0  0  0  0            999 V2000
    8.0802   -5.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   -4.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712   -3.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5802   -2.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5802   -2.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3201   -4.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8892   -3.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7722   -4.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6202   -3.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5032   -4.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3512   -3.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2342   -4.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0822   -3.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9651   -4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8132   -3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7783   -2.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6961   -4.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8217   -5.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7083   -5.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9286   -5.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0352   -5.9228    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
  3  4  1  0     0  0
  4  5  2  0     0  0
  3  6  2  0     0  0
  2  7  1  0     0  0
  7  5  1  0     0  0
  7  8  1  6     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 15 17  2  0     0  0
 19 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  1  1  0  0  0  0
M  END
> <LM_ID>
LMFA02010031

> <COMMON_NAME>
Chromomoric acid B

> <SYSTEMATIC_NAME>
8-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-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>
13-epi-12-oxo-PDA; 13-epi-12-oxo Phytodienoic Acid

> <INCHI_KEY>
PMTMAFAPLCGXGK-TTXFDSJOSA-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/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16+/m0/s1

> <SMILES>
C(/C=C\CC)[C@@H]1[C@@H](CCCCCCCC(=O)O)C=CC1=O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
181862

> <ABBREVIATION>
FA 18:4;O

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
14037063

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
1745037

> <CITATION>
-

$$$$