LMFA02000488
  LIPID_MAPS_STRUCTURE_DATABASE

 26 25  0     0  0            999 V2000
   21.3984    7.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2937    7.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3984    8.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4965    7.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5942    7.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6920    7.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7899    7.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8876    7.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9853    7.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0830    7.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1807    7.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2784    7.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3762    7.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    7.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5718    7.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6695    7.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7672    7.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    7.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9627    7.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    7.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5718    6.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460    7.5242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571    6.0964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3498    6.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4467    7.9884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5788    8.0312    0.0000 H   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  0  0  0  0
 20 22  1  0     0  0
 20 23  1  0     0  0
 20 24  1  0     0  0
 19 25  1  0     0  0
 19 26  1  0     0  0
M  ISO  5  22   2  23   2  24   2  25   2  26   2
M  END
> <LM_ID>
LMFA02000488

> <COMMON_NAME>
13-HOTrE-d5

> <SYSTEMATIC_NAME>
13-OH-9Z,11E,15Z-octadecatrienoic-17,17,18,18,18-d5 acid

> <FORMULA>
 C18H25D5O3

> <MASS>
299.25

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Octadecanoids [FA02]

> <SUB_CLASS>
Other Octadecanoids [FA0200]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
13-HOTE

> <INCHI_KEY>
KLLGGGQNRTVBSU-TVADRFPNSA-N

> <INCHI>
InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/i1D3,2D2

> <SMILES>
C(CCCCCCC/C=C\C=C\C(O)C/C=C\C([2H])([2H])C([2H])([2H])[2H])(=O)O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
-

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
Fatty Acyls [FA]; Fatty Acyls [FA]

> <ALT_MAIN_CLASSES>
Fatty Acids and Conjugates [FA01]; Fatty Acids and Conjugates [FA01]

> <ALT_SUB_CLASSES>
Unsaturated fatty acids [FA0103]; Hydroxy fatty acids [FA0105]

> <ALT_CLASS_LEVEL4S>
-; -

> <TAXONOMY>
32630

> <CITATION>
-

$$$$