LMFA03020052
  LIPID_MAPS_STRUCTURE_DATABASE

 26 25  0     0  0            999 V2000
    6.8084  -18.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8084  -17.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6818  -17.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5551  -17.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4287  -17.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3020  -17.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1756  -17.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9224  -16.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9224  -17.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7959  -17.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6695  -17.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5430  -17.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4163  -16.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4163  -17.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2898  -17.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0492  -17.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9226  -19.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9226  -20.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0492  -20.6026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7962  -20.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4778  -20.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7962  -21.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0492  -18.5854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6815  -19.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5550  -18.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6797  -20.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 16  1  0  0  0  0
  9  8  1  1  0  0  0
 16  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 14  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 21  1  0  0  0  0
  2  1  1  0  0  0  0
 16 23  1  6  0  0  0
 17 23  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <LM_ID>
LMFA03020052

> <COMMON_NAME>
14-carboxy-15,16,17,18,19,20-hexanor-leukotriene E3

> <SYSTEMATIC_NAME>
(3Z,5E,7E,9R,10S)-9-(((R)-2-amino-2-carboxyethyl)thio)-10-hydroxytetradeca-3,5,7-trienedioic acid

> <FORMULA>
C17H25NO7S

> <MASS>
387.14

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Eicosanoids [FA03]

> <SUB_CLASS>
Leukotrienes [FA0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
14-carboxy-15,16,17,18,19,20-hexanor-LTE3;14-carboxy-hexanor-LTE3;14-carboxy-hexanor-leukotriene E3

> <INCHI_KEY>
AKPPXGOSRLMJLI-PYYRFDPSSA-N

> <INCHI>
InChI=1S/C17H25NO7S/c18-12(17(24)25)11-26-14(13(19)7-6-10-16(22)23)8-4-2-1-3-5-9-15(20)21/h1-5,8,12-14,19H,6-7,9-11,18H2,(H,20,21)(H,22,23)(H,24,25)/b2-1+,5-3-,8-4+/t12-,13-,14+/m0/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
74019

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
71581075

> <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>
9606

> <CITATION>
2174886

$$$$