Ketcher 06302000232D 1   1.00000     0.00000     0

 23 22  0     0  0            999 V2000
    9.2369   -5.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709   -5.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5049   -5.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6387   -5.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7728   -5.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7728   -6.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068   -7.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068   -8.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7728   -8.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7728   -9.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6387  -10.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5049   -9.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709  -10.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2369   -9.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2369   -8.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1029   -8.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9689   -8.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2369   -6.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1029   -7.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8352   -7.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7010   -8.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8352   -8.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408   -6.8573    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  2  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  2  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
  7 23  1  0     0  0
M  END
> <ID>
CHEBI:72645

> <NAME>
12-HEPE

> <DEFINITION>
A hydroxyicosapentaenoic acid that consists of 5Z,8Z,10E,14Z,17Z-icosapentaenoic acid bearing an additional 12-hydroxy substituent.

> <STAR>
3

> <SYNONYM>
12-hydroxyicosa-(5Z,8Z,10E,14Z,17Z)-pentaenoic acid; 12-hydroxy-5Z,8Z,10E,14Z,17Z-icosapentaenoic acid; (5Z,8Z,10E,14Z,17Z)-12-hydroxyeicosa-5,8,10,14,17-pentaenoic acid; (+-)-12-hydroxy-5Z,8Z,10E,14Z,17Z-eicosapentaenoic acid; (+-)-12-HEPE

> <IUPAC_NAME>
(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoic acid

> <FORMULA>
C20H30O3

> <MASS>
318.457

> <MONOISOTOPIC_MASS>
318.21949

> <CHARGE>
0

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

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

> <INCHIKEY>
MCRJLMXYVFDXLS-QGQBRVLBSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA03070031

> <PUBMED_CITATION>
31353262

$$$$