Ketcher 01201615392D 1   1.00000     0.00000     0

 23 22  0     0  0            999 V2000
   10.1607   -2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2947   -2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4286   -2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5626   -2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966   -2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966   -3.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306   -4.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306   -5.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966   -5.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966   -6.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5626   -7.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4286   -6.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2947   -7.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1607   -6.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1607   -3.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0266   -4.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0266   -7.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8926   -6.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7586   -7.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6247   -5.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4908   -7.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6247   -6.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1607   -5.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  0     0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 15 16  1  0     0  0
 14 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 22  1  0     0  0
 22 20  2  0     0  0
 22 21  1  0     0  0
 14 23  1  0     0  0
M  END
> <ID>
CHEBI:72801

> <NAME>
5-HEPE

> <DEFINITION>
A hydroxyicosapentaenoic acid that consists of 6E,8Z,11Z,14Z,17Z-icosapentaenoic acid with the hydroxy group located at position 5.

> <STAR>
3

> <SYNONYM>
(+-)-5-hydroxy-6E,8Z,11Z,14Z,17Z-eicosapentaenoic acid; (+-)-5-HEPE

> <IUPAC_NAME>
(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoic acid

> <FORMULA>
C20H30O3

> <MASS>
318.451

> <MONOISOTOPIC_MASS>
318.21949

> <CHARGE>
0

> <SMILES>
C(\CC)=C\C/C=C\C/C=C\C\C=C/C=C/C(CCCC(=O)O)O

> <INCHI>
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+

> <INCHIKEY>
FTAGQROYQYQRHF-FCWZHQICSA-N

> <CAS_REGISTRY_NUMBER>
83952-40-3

> <REAXYS_REGISTRY_NUMBER>
8641363

> <CHEMIDPLUS>
83952-40-3

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA03070027

$$$$