ChEBI
  Marvin  07040614552D          

 26 25  0  0  1  0            999 V2000
    0.8443   -0.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443   -1.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587   -2.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -0.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877   -0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022   -0.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166   -0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311   -0.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9561   -0.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3850   -0.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995   -0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8140   -0.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2429   -0.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5285   -0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5285    0.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6706   -0.3105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6706    0.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587   -0.3105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5587    0.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -1.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877   -2.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022   -1.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166   -2.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8456   -2.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552   -1.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393   -1.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  0  0  0  0
 18  4  1  0  0  0  0
  2  3  2  0  0  0  0
  3 20  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  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 16  1  0  0  0  0
 16 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  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  1  0  0  0
 18 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  2  0  0  0  0
  1  2  1  0  0  0  0
M  END
> <ID>
CHEBI:27562

> <NAME>
20-hydroxy-20-oxoleukotriene B4

> <DEFINITION>
A member of the class of leukotrienes that is leukotriene B4 in which the terminal methyl group has undergone formal oxidation to the corresponding carboxylic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1289; CHEBI:19794

> <SYNONYM>
5,12-Dihydroxy-delta5,8,11,14-eicosapolyendioic acid; 20-COOH-LTB4; 20-COOH-Leukotriene B4; 20-carboxy-LTB4; 20-Carboxy-leukotriene B4

> <IUPAC_NAME>
(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenedioic acid

> <FORMULA>
C20H30O6

> <MASS>
366.44860

> <MONOISOTOPIC_MASS>
366.20424

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1

> <INCHIKEY>
SXWGPVJGNOLNHT-VFLUTPEKSA-N

> <CAS_REGISTRY_NUMBER>
80434-82-8

> <CHEMIDPLUS>
80434-82-8

> <KEGG_COMPOUND_ACCESSION>
C05950

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA03020016

$$$$