Ketcher 02221809282D 1   1.00000     0.00000     0

 26 25  0     1  0            999 V2000
   16.7993   -8.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9332   -7.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0672   -8.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4691   -6.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3353   -6.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3353   -5.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4691   -4.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2011   -7.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3353   -8.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4691   -7.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0051   -3.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8713   -3.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7373   -3.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6033   -3.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4691   -3.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9332   -6.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3351   -3.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1392   -3.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1392   -5.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732   -4.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732   -3.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1392   -6.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732   -6.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4072   -6.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5412   -6.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4072   -5.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  4  1  0     0  0
  3  8  1  0     0  0
 15  7  1  0     0  0
  7  6  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
  2 16  2  0     0  0
 15 17  1  6     0  0
 11 18  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 18  2  0     0  0
 19 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 20 26  1  1     0  0
M  END
> <ID>
CHEBI:140202

> <NAME>
aspirin-triggered protectin D1

> <DEFINITION>
A dihydroxydocosahexaenoic acid that is (4Z,7Z,11E,13E,15Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at positions 10 and 17 (the 10R,17R-stereoisomer).

> <STAR>
3

> <SYNONYM>
AT-PD1; AT-NPD1; AT-(NPD1/PD1); aspirin-triggered neuroprotectin D1; 10(R),17(R)-dihydroxydocosa-4Z,7Z,11E,13E,15Z,19Z-hexaenoic acid; (4Z,7Z,10R,11E,13E,15Z,17R,19Z)-10,17-dihydroxydocosahexaenoic acid

> <IUPAC_NAME>
(4Z,7Z,10R,11E,13E,15Z,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid

> <FORMULA>
C22H32O4

> <MASS>
360.488

> <MONOISOTOPIC_MASS>
360.23006

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21-/m1/s1

> <INCHIKEY>
CRDZYJSQHCXHEG-HBMALMRFSA-N

> <REAXYS_REGISTRY_NUMBER>
22110134

> <PUBMED_CITATION>
21867913; 22542947; 22566962; 22690022; 24262603; 24520010; 25139562; 27121596

$$$$