Ketcher 07191614342D 1   1.00000     0.00000     0

 29 28  0     1  0            999 V2000
   10.2932   -9.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2932   -7.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4270   -7.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4270   -8.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2255   -9.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0115   -8.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521   -7.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204   -8.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521   -9.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2255   -7.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0115   -7.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7220   -9.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7236   -9.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7236   -7.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7220   -7.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1594   -8.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1594   -7.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0256   -9.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8921   -8.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8921   -7.8432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0256   -7.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0256   -6.3427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7540   -7.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6165   -7.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4785   -7.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6165   -8.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1052  -10.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4966  -11.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7539   -6.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0     0  0
  1  4  1  0     0  0
 17  2  1  0     0  0
  2  3  1  0     0  0
 10  7  2  0     0  0
  5  6  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  5  9  2  0     0  0
 10 11  1  0     0  0
 12  4  1  0     0  0
 12 13  1  0     0  0
 14 11  1  0     0  0
  6 13  2  0     0  0
 14 15  2  0     0  0
 15  3  1  0     0  0
 18 16  1  0     0  0
 21 17  1  0     0  0
 18 19  1  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 20 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 24 26  2  0     0  0
 12 27  1  6     0  0
 27 28  1  0     0  0
 23 29  1  1     0  0
M  CHG  1  25  -1
M  END
> <ID>
CHEBI:132077

> <NAME>
N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alaninate

> <DEFINITION>
An N-acyl-L-α-amino acid anion that is the conjugate base of N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
N-[15(S)-HPETE]-alaninate; N-[15(S)-HPETE]-Ala(1-); N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]-L-alaninate; N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl]alaninate; N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl]-L-alaninate; N-(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl-alanine

> <IUPAC_NAME>
(2S)-2-{[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]amino}propanoate

> <FORMULA>
C23H36NO5

> <MASS>
406.537

> <MONOISOTOPIC_MASS>
406.25990

> <CHARGE>
-1

> <SMILES>
C(CCC)C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C([O-])=O)C)=O)OO

> <INCHI>
InChI=1S/C23H37NO5/c1-3-4-14-17-21(29-28)18-15-12-10-8-6-5-7-9-11-13-16-19-22(25)24-20(2)23(26)27/h5-6,9-12,15,18,20-21,28H,3-4,7-8,13-14,16-17,19H2,1-2H3,(H,24,25)(H,26,27)/p-1/b6-5-,11-9-,12-10-,18-15+/t20-,21-/m0/s1

> <INCHIKEY>
PYTWJSOUEZSBDS-KWECEVBASA-M

> <PUBMED_CITATION>
17493578

$$$$