Marvin  03181312052D          

 23 22  0  0  0  0            999 V2000
   15.0783   -2.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3637   -3.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6493   -2.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9348   -3.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2202   -2.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3952   -2.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6808   -3.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9662   -2.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1412   -2.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5577   -3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1412   -4.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9662   -4.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6808   -3.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3952   -4.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2202   -4.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0783   -2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7955   -3.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9251   -3.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6301   -4.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3350   -3.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0398   -4.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7447   -3.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392   -2.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 11  1  0  0  0  0
  1 16  2  0  0  0  0
  1 17  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <ID>
CHEBI:72786

> <NAME>
9-HETE

> <DEFINITION>
An HETE that is (5Z,7E,11Z,14Z)-icosa-5,7,11,14-tetraenoic acid in which the hydroxy group is located at position 9.

> <STAR>
3

> <SYNONYM>
9-hydroxy-5Z,7E,11Z,14Z-eicosatetraenoic acid; 9-hydroxy-(5Z,7E,11Z,14Z)-icosatetraenoic acid

> <IUPAC_NAME>
(5Z,7E,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/CC(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+

> <INCHIKEY>
KATOYYZUTNAWSA-OIZRIKEUSA-N

> <REAXYS_REGISTRY_NUMBER>
4476711

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA03060089

$$$$