4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-tetradeca-1,3,5,8-tetraen-1-yl]oxiran-2-yl]butanoate
  CDK    2/12/10,15:26

 23 23  0  0  0  0  0  0  0  0999 V2000
    5.1369   -8.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7203   -9.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1369   -8.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8514   -7.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659   -8.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2803   -7.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9948   -8.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5453   -9.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597   -9.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9742   -9.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6887   -9.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4032   -9.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1176   -9.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7093   -7.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8527   -8.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5671   -7.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4237   -8.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1382   -7.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2206   -8.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2816   -8.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9961   -6.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9961   -7.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7106   -8.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0 
  1  2  1  0  0  0  0 
  2  8  2  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7 14  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 20  1  0  0  0  0 
 17 19  1  1  0  0  0 
 18 19  1  1  0  0  0 
 20 22  1  0  0  0  0 
 22 21  2  0  0  0  0 
 22 23  1  0  0  0  0 
M  CHG  1  23  -1
M  END
> <ID>
CHEBI:57463

> <NAME>
leukotriene A4(1-)

> <DEFINITION>
The leukotriene anion that is the conjugate base of leukotriene A4 arising from deprotonation of the carboxylic acid group. Major microspecies at pH 7.3.

> <STAR>
3

> <SYNONYM>
LTA4(1-); LTA4 anion; leukotriene A4 anion; leukotriene A(4); (7E,9E,11Z,14Z)-(5S,6S)-5,6-epoxyicosa-7,9,11,14-tetraenoate

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

> <FORMULA>
C20H29O3

> <MASS>
317.44250

> <MONOISOTOPIC_MASS>
317.21222

> <CHARGE>
-1

> <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)/p-1/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1

> <INCHIKEY>
UFPQIRYSPUYQHK-WAQVJNLQSA-M

> <METACYC_ACCESSION>
CPD-8892

$$$$