Ketcher 08171716352D 1   1.00000     0.00000     0

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M  END
> <ID>
CHEBI:138248

> <NAME>
(13R,14S)-dihydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid

> <DEFINITION>
A dihydroxydocosahexaenoic acid that is (4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 13R- and 14S-positions.

> <STAR>
3

> <SYNONYM>
maresin 2; MaR2; (4Z,7Z,9E,11E,13R,14S,16Z,19Z)-13,14-dihydroxydocosahexaenoic acid; (13R,14S)-diHDHA

> <IUPAC_NAME>
(4Z,7Z,9E,11E,13R,14S,16Z,19Z)-13,14-dihydroxydocosa-4,7,9,11,16,19-hexaenoic acid

> <FORMULA>
C22H32O4

> <MASS>
360.488

> <MONOISOTOPIC_MASS>
360.23006

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C22H32O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,9-15,18,20-21,23-24H,2,5,8,16-17,19H2,1H3,(H,25,26)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t20-,21+/m0/s1

> <INCHIKEY>
ALWYOLKNLLFCAY-GYROAIJESA-N

> <REAXYS_REGISTRY_NUMBER>
27750204

> <PUBMED_CITATION>
25036362; 28237084

$$$$