CDK     1023151740

 24 23  0  0  0  0  0  0  0  0999 V2000
   27.3928   -8.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6783   -9.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9639   -8.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1059  -11.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3914  -11.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1045  -11.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1045  -12.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2494   -9.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1059  -10.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6769  -11.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8190  -11.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3900  -12.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5349   -8.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8204   -9.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9624  -11.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5334  -11.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3900  -13.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8204   -9.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2480  -11.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6755  -14.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1059   -8.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2480  -10.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6755  -14.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9610  -13.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  8  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6 11  2  0  0  0  0 
  7 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
  9 14  2  0  0  0  0 
 10 15  2  0  0  0  0 
 11 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 13 18  1  0  0  0  0 
 14 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 16 19  1  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 
 20 23  1  0  0  0  0 
 20 24  2  0  0  0  0 
M  END
> <ID>
CHEBI:88456

> <NAME>
8,15-DiHETE

> <STAR>
2

> <SYNONYM>
8,15-Leukotriene B4; 8,15-Leukotriene B(4); 8,15-Dihydroxy-5,9,11,13-eicosatetraenoic acid; 8,15-Dihydroxy-5,9,11,13-eicosatetraenoate; (5Z,9E,11Z,13E)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid

> <FORMULA>
C20H32O4

> <MASS>
336.466

> <MONOISOTOPIC_MASS>
336.23006

> <CHARGE>
0

> <SMILES>
CCCCCC(/C=C/C=C\C=C\C(C/C=C\CCCC(O)=O)O)O

> <INCHI>
InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+

> <INCHIKEY>
NNPWRKSGORGTIM-RCDCWWQHSA-N

> <CAS_REGISTRY_NUMBER>
77667-08-4

> <PUBMED_CITATION>
21359215; 8334154

$$$$