LMFA03020092
  LIPID_MAPS_STRUCTURE_DATABASE

 32 31  0  0  0  0  0  0  0  0999 V2000
   13.5806   -5.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1104   -4.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0814   -5.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0526   -4.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0233   -5.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9945   -4.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9655   -5.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9365   -4.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9074   -5.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0224   -6.4053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8818   -4.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8810   -3.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7731   -5.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0345   -3.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804   -5.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7724   -6.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5404   -6.5734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5114   -6.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4261   -6.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8371   -7.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8435   -7.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7744   -7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1447   -6.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7744   -8.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7716   -9.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7716  -10.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4261   -9.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1470   -9.5066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5806   -5.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7724   -7.2811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4261   -7.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8371   -8.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  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
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  6 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  1  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 24 28  1  1  0  0  0
  1 29  2  0  0  0  0
 16 30  1  1  0  0  0
 30 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  2  0  0  0  0
M  END
> <LM_ID>
LMFA03020092

> <COMMON_NAME>
Pseudo-LTC

> <SYSTEMATIC_NAME>
5,8-dihydroxy-6-(S-glutathionyl)-octanoic acid

> <FORMULA>
C18H31N3O10S

> <MASS>
481.17

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Eicosanoids [FA03]

> <SUB_CLASS>
Leukotrienes [FA0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
RQRGQBIBHRAJQU-ZSVAQUKISA-N

> <INCHI>
InChI=1S/C18H31N3O10S/c19-10(18(30)31)4-5-14(24)21-11(17(29)20-8-16(27)28)9-32-13(6-7-22)12(23)2-1-3-15(25)26/h10-13,22-23H,1-9,19H2,(H,20,29)(H,21,24)(H,25,26)(H,27,28)(H,30,31)/t10-,11-,12?,13?/m0/s1

> <SMILES>
C(=O)(NCC(O)=O)[C@@H](NC(=O)CC[C@H](N)C(=O)O)CSC(C(O)CCCC(O)=O)CCO

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
178328115

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
Fatty Acyls [FA]

> <ALT_MAIN_CLASSES>
Fatty Acids and Conjugates [FA01]

> <ALT_SUB_CLASSES>
Hydroxy fatty acids [FA0105]

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
9606

> <CITATION>
41101738

$$$$