Ketcher 06102110362D 1   1.00000     0.00000     0

 23 23  0     1  0            999 V2000
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    8.7386  -10.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5986  -11.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2035   -9.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3027  -10.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5036   -9.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0     0  0
  1  2  1  0     0  0
  2  8  2  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  7 14  2  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
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 22 21  2  0     0  0
 22 23  1  0     0  0
M  END
> <ID>
CHEBI:15651

> <NAME>
leukotriene A4

> <DEFINITION>
A leukotriene that is the (5S,6S)-epoxy derivative of (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:6420; CHEBI:14503; CHEBI:25023; CHEBI:10937

> <SYNONYM>
Oxiranebutanoic acid, 3-(1,3,5,8-tetradecatetraenyl)-, (2S-(2alpha,3beta(1E,3Z,5Z,8Z)))-; LTA4; Leukotriene A4; 5S,6S-leukotriene A4; 5S,6S-epoxy-7E,9E,11Z,14Z-eicosatetraenoic acid; 5(S)-5,6-oxido-7,9-trans-11,14-cis-eicosatetraenoic acid; (7E,9E,11Z,14Z)-(5S,6S)-5,6-epoxyeicosa-7,9,11,14-tetraenoic acid

> <IUPAC_NAME>
(5S,6S,7E,9E,11Z,14Z)-5,6-epoxyicosa-7,9,11,14-tetraenoic acid

> <FORMULA>
C20H30O3

> <MASS>
318.457

> <MONOISOTOPIC_MASS>
318.21949

> <CHARGE>
0

> <SMILES>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC(O)=O

> <INCHI>
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1

> <INCHIKEY>
UFPQIRYSPUYQHK-WAQVJNLQSA-N

> <CAS_REGISTRY_NUMBER>
72059-45-1

> <REAXYS_REGISTRY_NUMBER>
5756170

> <CHEMIDPLUS>
72059-45-1

> <KEGG_COMPOUND_ACCESSION>
C00909

> <KNAPSACK_ACCESSION>
C00053424

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA03020023

> <PDBECHEM_ACCESSION>
DJ3

> <WIKIPEDIA_ACCESSION>
Leukotriene_A4

> <PUBMED_CITATION>
1667967; 19531649; 20120015; 22913921; 28827365; 33896285; 8017792

$$$$