Ketcher 05111709252D 1   1.00000     0.00000     0

 27 26  0     0  0            999 V2000
    8.8784   -7.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0124   -6.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463   -7.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803   -6.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803   -5.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4143   -5.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4143   -4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803   -3.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803   -2.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463   -2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0124   -2.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0124   -3.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8784   -4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7444   -3.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7444   -2.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6105   -2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4764   -2.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3425   -2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2086   -2.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0746   -2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9404   -2.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8065   -2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6105   -1.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463   -1.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463   -8.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8065   -1.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6726   -2.7180    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
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  7  2  0     0  0
  8  9  2  0     0  0
  7  8  1  0     0  0
 10 11  1  0     0  0
  9 10  1  0     0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 12 13  2  0     0  0
 15 16  1  0     0  0
 14 15  2  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 16 17  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 19 20  1  0     0  0
 16 23  1  0     0  0
 10 24  1  0     0  0
  3 25  1  0     0  0
 22 26  2  0     0  0
 22 27  1  0     0  0
M  END
> <ID>
CHEBI:137011

> <NAME>
resolvin T1

> <DEFINITION>
A docosanoid that is (8E,10Z,14E,16Z,18E)-docosapentaenoic acid carrying three hydroxy substituents at positions 7, 13 and 20.

> <STAR>
3

> <SYNONYM>
RvT1; (8E,10Z,14E,16Z,18E)-7,13,20-trihydroxydocosapentaenoic acid

> <IUPAC_NAME>
(8E,10Z,14E,16Z,18E)-7,13,20-trihydroxydocosa-8,10,14,16,18-pentaenoic acid

> <FORMULA>
C22H34O5

> <MASS>
378.503

> <MONOISOTOPIC_MASS>
378.24062

> <CHARGE>
0

> <SMILES>
CCC(\C=C\C=C/C=C/C(C\C=C/C=C/C(CCCCCC(=O)O)O)O)O

> <INCHI>
InChI=1S/C22H34O5/c1-2-19(23)13-7-3-4-8-14-20(24)15-9-5-10-16-21(25)17-11-6-12-18-22(26)27/h3-5,7-10,13-14,16,19-21,23-25H,2,6,11-12,15,17-18H2,1H3,(H,26,27)/b4-3-,9-5-,13-7+,14-8+,16-10+

> <INCHIKEY>
GGPSRSCVYRYOSY-PJPPRHTRSA-N

> <PUBMED_CITATION>
26236990; 27704804

$$$$