Ketcher 02221814052D 1   1.00000     0.00000     0

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M  END
> <ID>
CHEBI:140204

> <NAME>
(4Z,7Z,10Z,14E,16Z,19Z)-13-oxodocosahexaenoic acid

> <DEFINITION>
An oxodocosahexaenoic acid that is (4Z,7Z,10Z,14E,16Z,19Z)-docosahexaenoic acid in which the oxo group is located at position 13. An intermediate of specialised proresolving mediators.

> <STAR>
3

> <SYNONYM>
13-oxodocosahexaenoic acid; 13-oxo-DHA; 13-oxo-(4Z,7Z,10Z,14E,16Z,19Z)-docosahexaenoic acid; (4Z,7Z,10Z,14E,16Z,19Z)-13-ketodocosahexaenoic acid

> <IUPAC_NAME>
(4Z,7Z,10Z,14E,16Z,19Z)-13-oxodocosa-4,7,10,14,16,19-hexaenoic acid

> <FORMULA>
C22H30O3

> <MASS>
342.473

> <MONOISOTOPIC_MASS>
342.21949

> <CHARGE>
0

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

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

> <INCHIKEY>
JGZAOFOLFDPNTJ-SKSHMZPZSA-N

> <PUBMED_CITATION>
26339618

$$$$