LMFA02000018
  LIPID_MAPS_STRUCTURE_DATABASE

 22 21  0  0  0  0  0  0  0  0999 V2000
   17.6303    5.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3675    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6303    6.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8876    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1447    5.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4016    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6587    5.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9157    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1727    5.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4298    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6867    5.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9438    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2007    5.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4578    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7149    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9719    5.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4859    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7430    5.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6867    6.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9452    6.7072    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  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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
 11 21  1  1  0  0  0
 21 22  1  0  0  0  0
M  END
> <LM_ID>
LMFA02000018

> <COMMON_NAME>
9S-HpOTrE

> <SYSTEMATIC_NAME>
9S-hydroperoxy-10E,12Z,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>
RWKJTIHNYSIIHW-MEBVTJQTSA-N

> <INCHI>
InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+/t17-/m1/s1

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

> <KEGG_ID>
C16321

> <HMDB_ID>
-

> <CHEBI_ID>
60961

> <ABBREVIATION>
FA 18:3;O2

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
6450029

> <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>
-

$$$$