Marvin  07081014262D          

 23 22  0  0  0  0            999 V2000
   -4.0711    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2145    0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2145   -0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5000   -0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855   -0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605   -0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461   -0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316   -0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026   -0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3566    2.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316    2.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026    2.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263    3.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263    2.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408    1.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855    2.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5000    1.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2145    2.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882   -0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 21  1  0  0  0  0
 21 20  1  0  0  0  0
 20  1  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  6  0  0  0
M  END
> <ID>
CHEBI:34495

> <NAME>
9(S)-HETE

> <DEFINITION>
A HETE having a (9S)-hydroxy group and (5Z)-, (7E)-, (11Z)- and (14Z)-double bonds.

> <STAR>
3

> <SYNONYM>
9S-HETE; 9(S)-hydroxyeicosatetraenoic acid; 9(S)-HETE; (S)-(Z,E,Z,Z)-9-hydroxyicosa-5,7,11,14-tetraenoic acid; (S)-(Z,E,Z,Z)-9-hydroxyeicosa-5,7,11,14-tetraenoic acid; (5Z,7E,9S,11Z,14Z)-9-hydroxyeicosa-5,7,11,14-tetraenoic acid; (5Z,7E,11Z,14Z)-(9S)-9-Hydroxyicosa-5,7,11,14-tetraenoic acid; (5Z,7E,11Z,14Z)-(9S)-9-Hydroxyeicosa-5,7,11,14-tetraenoic acid

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

> <FORMULA>
C20H32O3

> <MASS>
320.46630

> <MONOISOTOPIC_MASS>
320.23514

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14+/t19-/m0/s1

> <INCHIKEY>
KATOYYZUTNAWSA-VBLHFSPLSA-N

> <CAS_REGISTRY_NUMBER>
107656-13-3

> <REAXYS_REGISTRY_NUMBER>
8227260

> <KEGG_COMPOUND_ACCESSION>
C14779

> <KNAPSACK_ACCESSION>
C00000420

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA03060027

$$$$