53481526
  CDK     0523222200

 24 23  0  0  0  0  0  0  0  0999 V2000
    5.2224    2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.3159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6529    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0 
  2 18  2  0  0  0  0 
  3 20  1  0  0  0  0 
  4 20  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8 11  1  0  0  0  0 
  9 12  2  0  0  0  0 
 10 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 16  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 16 19  2  0  0  0  0 
 17 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 19 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <ID>
CHEBI:192149

> <NAME>
5-Oxo-6-trans-leukotriene B4

> <STAR>
2

> <IUPAC_NAME>
(6E,8E,10E,12R,14Z)-12-hydroxy-5-oxoicosa-6,8,10,14-tetraenoic acid

> <FORMULA>
C20H30O4

> <MASS>
334.456

> <MONOISOTOPIC_MASS>
334.21441

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18,21H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-/m1/s1

> <INCHIKEY>
MLZJFLKEKVDNAZ-BEWISGCMSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA03020069

$$$$