Ketcher 03071811302D 1   1.00000     0.00000     0

 25 24  0     0  0            999 V2000
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   18.0565   -7.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0898   -6.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8900   -8.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3067   -7.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5738   -7.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5738   -6.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4402   -5.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4319   -7.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4735   -4.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6242   -4.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6573   -3.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8083   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9256   -3.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2100   -7.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4769   -7.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6105   -7.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2984   -6.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  4  1  0     0  0
  2  3  2  0     0  0
  1  5  1  0     0  0
  9  6  2  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  5  9  1  0     0  0
  8 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
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
  8 25  2  0     0  0
M  END
> <ID>
CHEBI:140252

> <NAME>
(4Z,8E,10Z,13Z,16Z,19Z)-7-oxodocosahexaenoic acid

> <DEFINITION>
A oxodocosahexaenoic acid that consists of (4Z,8E,10Z,13Z,16Z,19Z)-docosahexaenoic acid carrying an oxo substituent at position 7. An intermediate of specialised proresolving mediators.

> <STAR>
3

> <SYNONYM>
7-oxodocosahexaenoic acid; 7-oxo-DHA; 7-oxo-(4Z,8E,10Z,13Z,16Z,19Z)-docosahexaenoic acid; (4Z,8E,10Z,13Z,16Z,19Z)-7-ketodocosahexaenoic acid

> <IUPAC_NAME>
(4Z,8E,10Z,13Z,16Z,19Z)-7-oxodocosa-4,8,10,13,16,19-hexaenoic acid

> <FORMULA>
C22H30O3

> <MASS>
342.473

> <MONOISOTOPIC_MASS>
342.21949

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+

> <INCHIKEY>
SITZAHBLAZBWRW-XJAVJPOHSA-N

> <REAXYS_REGISTRY_NUMBER>
27937080

> <PUBMED_CITATION>
26339618

$$$$