LMFA03020081
  LIPID_MAPS_STRUCTURE_DATABASE

 35 34  0     0  0            999 V2000
    2.8992   -3.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717   -3.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -2.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409   -3.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -3.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763   -3.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350   -3.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0142   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8935   -3.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7728   -3.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6521   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5313   -3.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4107   -3.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2900   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1694   -3.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0487   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9280   -3.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8071   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6714   -3.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8106   -4.7055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -2.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -4.7055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -5.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -6.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -6.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -6.7055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -7.7055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011   -6.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630   -6.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290   -6.7055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630   -5.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  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  2  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0     0  0
 22 24  2  0     0  0
  7 25  1  1     0  0
  8 26  1  6     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 28 30  1  1     0  0
 29 31  1  0     0  0
 29 32  2  0     0  0
 30 33  1  0     0  0
 33 34  2  0     0  0
 33 35  1  0     0  0
M  END
> <LM_ID>
LMFA03020081

> <COMMON_NAME>
20-carboxy-N-acetyl-leukotriene E4

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

> <FORMULA>
C25H37NO8S

> <MASS>
511.22

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Eicosanoids [FA03]

> <SUB_CLASS>
Leukotrienes [FA0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
omega-COOH-LTE4NAc

> <INCHI_KEY>
CDLXVLKWNIXANF-WGJURILISA-N

> <INCHI>
InChI=1S/C25H37NO8S/c1-19(27)26-20(25(33)34)18-35-22(21(28)14-13-17-24(31)32)15-11-9-7-5-3-2-4-6-8-10-12-16-23(29)30/h3-7,9,11,15,20-22,28H,2,8,10,12-14,16-18H2,1H3,(H,26,27)(H,29,30)(H,31,32)(H,33,34)/b5-3-,6-4-,9-7+,15-11+/t20-,21-,22+/m0/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
102418906

> <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>
10116

> <CITATION>
2830262

$$$$