LMFA03020020
  LIPID_MAPS_STRUCTURE_DATABASE

 43 42  0     0  0            999 V2000
    7.8404   11.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7302   11.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200   11.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5100   11.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3998   11.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2896   11.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1796   11.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0694   11.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9593   11.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8491   11.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7390   11.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6289   11.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6289   12.9111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5187   11.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0694   12.9111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1796   10.4707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0694   10.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9593   10.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8491   10.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7390   10.4707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6289   10.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5187   10.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9593    9.4432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8491   11.3956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5187    9.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4086   10.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8491    8.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8491    7.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7390    9.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6289    8.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6289    7.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5187    7.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7390    7.3881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4086    7.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5187    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9504   11.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606   11.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606   10.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9504    9.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8404   10.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7302    9.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200   10.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5100    9.8285    0.0000 C   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
  8 15  1  1  0  0  0
  7 16  1  6  0  0  0
 17 16  1  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
 18 23  1  1  0  0  0
 19 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  1  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
  1 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
M  END
> <LM_ID>
LMFA03020020

> <COMMON_NAME>
11-trans-LTC4

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

> <FORMULA>
C30H47N3O9S

> <MASS>
625.30

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Eicosanoids [FA03]

> <SUB_CLASS>
Leukotrienes [FA0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
11-trans-Leukotriene C4

> <INCHI_KEY>
GWNVDXQDILPJIG-CCHJCNDSSA-N

> <INCHI>
InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9+,12-11+,16-13+/t22-,23-,24-,25+/m0/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0001198

> <CHEBI_ID>
88515

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5283134

> <LIPIDBANK_ID>
XPR3202

> <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; 10090

> <CITATION>
20671299; 6772184

$$$$