LMFA03020065
  LIPID_MAPS_STRUCTURE_DATABASE

 31 30  0     0  0            999 V2000
    3.0441   -7.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9367   -7.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295   -7.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7221   -7.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6147   -7.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5073   -7.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000   -7.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2927   -7.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1852   -7.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0778   -7.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9706   -7.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8632   -7.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8632   -6.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7559   -7.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441   -8.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730  -10.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036  -10.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964   -9.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890  -10.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4817   -9.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3743  -10.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2669   -9.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2927   -6.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000   -8.8655    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2927   -8.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1852   -8.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0778   -8.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9706   -8.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1852   -9.4840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0778   -7.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1595  -10.0324    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
 22 31  2  0  0  0  0
M  END
> <LM_ID>
LMFA03020065

> <COMMON_NAME>
20-Oxo-leukotriene E4

> <SYSTEMATIC_NAME>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxy-20-oxoicosa-7,9,11,14-tetraenoic acid

> <FORMULA>
C23H35NO6S

> <MASS>
453.22

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Eicosanoids [FA03]

> <SUB_CLASS>
Leukotrienes [FA0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
DXFWBOQUFGDWDP-CMJQBAFXSA-N

> <INCHI>
InChI=1S/C23H35NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,17,19-21,26H,1,6,8,10,12-14,16,18,24H2,(H,27,28)(H,29,30)/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0012642

> <CHEBI_ID>
134513

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
122164844

> <LIPIDBANK_ID>
-

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

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

> <ALT_SUB_CLASSES>
Unsaturated fatty acids [FA0103]; Hydroxy fatty acids [FA0105]; Amino fatty acids [FA0110]

> <ALT_CLASS_LEVEL4S>
-; -; -

> <TAXONOMY>
-

> <CITATION>
-

$$$$