LMFA02000052
  LIPID_MAPS_STRUCTURE_DATABASE

 22 21  0  0  0  0  0  0  0  0999 V2000
   17.8069    6.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5544    6.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8069    7.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0539    6.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3005    6.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5470    6.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7937    6.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0403    6.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2870    6.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5336    6.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7802    6.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0269    6.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2735    6.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5202    6.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7668    6.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0134    6.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2601    6.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5067    6.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7534    6.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    6.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7668    5.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2869    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  1  0  0  0
 21 22  1  0  0  0  0
M  END
> <LM_ID>
LMFA02000052

> <COMMON_NAME>
13S-HpOTrE

> <SYSTEMATIC_NAME>
13S-hydroperoxy-9Z,11E,15Z-octadecatrienoic acid

> <FORMULA>
C18H30O4

> <MASS>
310.21

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Octadecanoids [FA02]

> <SUB_CLASS>
Other Octadecanoids [FA0200]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
UYQGVDXDXBAABN-FQSPHKRJSA-N

> <INCHI>
InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7-,11-3-,15-12+/t17-/m0/s1

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

> <KEGG_ID>
C04785

> <HMDB_ID>
-

> <CHEBI_ID>
48905

> <ABBREVIATION>
FA 18:3;O2

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5497123

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
Fatty Acyls [FA]

> <ALT_MAIN_CLASSES>
Fatty Acids and Conjugates [FA01]

> <ALT_SUB_CLASSES>
Unsaturated fatty acids [FA0103]

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$