Ketcher 06071614032D 1   1.00000     0.00000     0

 23 22  0     1  0            999 V2000
   12.3791   -2.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5131   -1.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6471   -2.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7808   -1.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9151   -2.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9151   -3.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0489   -3.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0489   -4.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9151   -5.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9151   -6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7808   -6.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6471   -6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5131   -6.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3791   -6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3791   -5.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2451   -4.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1111   -5.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3791   -3.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2451   -3.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9773   -3.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8433   -5.4383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9773   -4.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7808   -0.9383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18  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  1  0     0  0
  5  6  2  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  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 22  1  0     0  0
 18 19  1  0     0  0
 22 20  2  0     0  0
 22 21  1  0     0  0
  4 23  1  1     0  0
M  END
> <ID>
CHEBI:88347

> <NAME>
15(S)-HEPE

> <DEFINITION>
A 15-HEPE that consists of (5Z,8Z,11Z,13E,17Z)-icosapentaenoic acid in which the 15-hydroxy group has S-configuration.

> <STAR>
3

> <SYNONYM>
15S-hydroxy-5Z,8Z,11Z,13E,17Z-eicosapentaenoic acid; 15S-HEPE; (5Z,8Z,11Z,13E,15S,17Z)-15-hydroxyicosapentaenoic acid

> <IUPAC_NAME>
(5Z,8Z,11Z,13E,15S,17Z)-15-hydroxyicosa-5,8,11,13,17-pentaenoic acid

> <FORMULA>
C20H30O3

> <MASS>
318.451

> <MONOISOTOPIC_MASS>
318.21949

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1

> <INCHIKEY>
WLKCSMCLEKGITB-DBVSHIMFSA-N

> <REAXYS_REGISTRY_NUMBER>
26880603

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA03070009

> <PUBMED_CITATION>
15850718; 19538551; 21206090; 26931457

$$$$