ChEBI
  Marvin  07100614352D          

 24 23  0  0  1  0            999 V2000
    7.0576   -7.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701   -6.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701   -7.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2951   -6.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0096   -6.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7241   -6.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2636   -6.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9780   -6.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6925   -6.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4070   -5.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4070   -6.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1214   -6.7766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2951   -7.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0096   -7.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7241   -7.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5491   -7.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2636   -7.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9780   -7.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6925   -7.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4070   -7.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1214   -7.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5491   -6.3641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7626   -5.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5595   -5.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 22  1  0  0  0  0
 22  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
M  END
> <ID>
CHEBI:15632

> <NAME>
5(S)-HPETE

> <DEFINITION>
An icosatetraenoic acid in which the double bonds are located at the 6-7, 8-9, 11-12, and 14-15 positions and have E, Z, Z, and Z geometry, respectively, and in which the pro-S hydrogen is substituted by a hydroperoxy group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:18601; CHEBI:60942; CHEBI:10924; CHEBI:2061; CHEBI:20573

> <SYNONYM>
5S-HpETE; 5-Hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoate; 5(S)-hydroxyperoxy-6E,8Z,11Z,14Z-icosatetraenoic acid; 5(S)-hydroxyperoxy-6E,8Z,11Z,14Z-eicosatetraenoic acid; 5(S)-Hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid; 5(S)-hydroperoxy-6(E),8(Z),11(Z),14(Z)-eicosatetraenoic acid; 5(S)-HPETE; (S)-5-HPETE; (6E,8Z,11Z,14Z)-(5S)-5-Hydroperoxyeicosa-6,8,11,14-tetraenoic acid; (6E,8Z,11Z,14Z)-(5S)-5-Hydroperoxyeicosa-6,8,11,14-tetraenoate; (5S,6E,8Z,11Z,14Z)-5-Hydroperoxyicosa-6,8,11,14-tetraenoate; (5S,6E,8Z,11Z,14Z)-5-hydroperoxyeicosa-6,8,11,14-tetraenoic acid

> <IUPAC_NAME>
(5S,6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid

> <FORMULA>
C20H32O4; C20H32O4

> <MASS>
336.46568

> <MONOISOTOPIC_MASS>
336.23006

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1

> <INCHIKEY>
JNUUNUQHXIOFDA-JGKLHWIESA-N

> <CAS_REGISTRY_NUMBER>
71774-08-8

> <REAXYS_REGISTRY_NUMBER>
5282501

> <CHEMIDPLUS>
71774-08-8

> <KEGG_COMPOUND_ACCESSION>
C05356

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA03060012

$$$$