LMFA03020008
  LIPID_MAPS_STRUCTURE_DATABASE

 33 32  0     0  0            999 V2000
    6.0606    9.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9396   10.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8186    9.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6977   10.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5767    9.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4558   10.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3347    9.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2138   10.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0929    9.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9720   10.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8510    9.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7300   10.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7300   11.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6090    9.7863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    8.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8036    8.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933    8.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6723    8.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5514    8.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4305    8.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3095    8.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1886    8.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2138   11.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3347    8.8982    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2138    9.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0929    8.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9720    9.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8510    8.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0929    7.8831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9720    9.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2650    7.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1441    7.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2650    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
  8 23  1  1  0  0  0
  7 24  1  6  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 26 29  1  1  0  0  0
 27 30  2  0  0  0  0
 31 29  1  0  0  0  0
 32 31  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <LM_ID>
LMFA03020008

> <COMMON_NAME>
N-acetyl-LTE4

> <SYSTEMATIC_NAME>
5S-hydroxy-6R-(S-(N-acetylcysteinyl))-7E,9E,11Z,14Z-eicosatetraenoic acid

> <FORMULA>
C25H39NO6S

> <MASS>
481.25

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Eicosanoids [FA03]

> <SUB_CLASS>
Leukotrienes [FA0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
N-acetyl-Leukotriene E4

> <INCHI_KEY>
BGGYAYMMFYBWEX-HXDOPMNESA-N

> <INCHI>
InChI=1S/C25H39NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(28)16-15-18-24(29)30)33-19-21(25(31)32)26-20(2)27/h7-8,10-14,17,21-23,28H,3-6,9,15-16,18-19H2,1-2H3,(H,26,27)(H,29,30)(H,31,32)/b8-7-,11-10-,13-12+,17-14+/t21-,22-,23+/m0/s1

> <SMILES>
C(/C/C=C\CCCCC)=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)C)C(=O)O)[C@@H](O)CCCC(O)=O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
20420

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5283123

> <LIPIDBANK_ID>
XPR3411

> <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>
10116

> <CITATION>
3001504

$$$$