Ketcher 08181709162D 1   1.00000     0.00000     0

 26 25  0     1  0            999 V2000
   15.8205   -8.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9540   -8.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9540   -7.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0876   -6.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0876   -5.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9539   -5.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9539   -4.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8204   -3.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0873   -3.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6819   -8.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8222   -9.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0873   -2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2209   -2.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3544   -2.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4879   -2.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6215   -2.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6215   -3.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7551   -4.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4880   -4.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7551   -5.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8886   -5.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0222   -5.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1558   -5.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2893   -5.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892   -4.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4228   -3.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  6     0  0
  7  9  1  0     0  0
  1 10  1  0     0  0
  1 11  2  0     0  0
  9 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  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
 17 19  1  1     0  0
 18 20  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
M  END
> <ID>
CHEBI:138249

> <NAME>
(7R,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid

> <DEFINITION>
A dihydroxydocosahexaenoic acid that is (4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 7R- and 14S-positions.

> <STAR>
3

> <SYNONYM>
maresin 1; MaR1; (4Z,7R,8E,10E,12Z,14S,16Z,19Z)-7,14-dihydroxydocosahexaenoic acid

> <IUPAC_NAME>
(4Z,7R,8E,10E,12Z,14S,16Z,19Z)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoic acid

> <FORMULA>
C22H32O4

> <MASS>
360.488

> <MONOISOTOPIC_MASS>
360.23006

> <CHARGE>
0

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

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

> <INCHIKEY>
HLHYXXBCQOUTGK-FHCQLJOMSA-N

> <REAXYS_REGISTRY_NUMBER>
21813987

> <WIKIPEDIA_ACCESSION>
Maresin

> <PUBMED_CITATION>
19103881; 23504711; 23663457; 25036362; 25369934; 25409514; 25539814; 25655838; 25777995; 26196843; 26196844; 26617436; 26667839; 26878867; 26881046; 26915798; 27398158; 27531933; 27559094; 27613620; 27799313; 28042205; 28079976; 28182085; 28188173; 28218740; 28703289; 28751936; 28768719

$$$$