Marvin  02281311582D          

 26 25  0  0  0  0            999 V2000
   19.5722   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2825   -3.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5722   -2.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8567   -3.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1409   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4249   -3.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7091   -3.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9933   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2774   -3.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5616   -3.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8458   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300   -3.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4140   -3.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6982   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9824   -3.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2665   -3.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5507   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8349   -3.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1191   -3.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4032   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6873   -3.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9714   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556   -3.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398   -2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6873   -3.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9714   -2.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
> <ID>
CHEBI:72657

> <NAME>
19,20-DiHDPA

> <DEFINITION>
A DiHDPA obtained by formal dihydroxylation of the 19,20-double bond of docosa-4,7,10,13,16,19-hexaenoic acid.

> <STAR>
3

> <SYNONYM>
19,20-dihydroxy-4Z,7Z,10Z,13Z,16Z-docosapentaenoic acid; 19,20-DiHDPE; 19,20-DiHDoPE

> <IUPAC_NAME>
(4Z,7Z,10Z,13Z,16Z)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid

> <FORMULA>
C22H34O4

> <MASS>
362.50300

> <MONOISOTOPIC_MASS>
362.24571

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2,1H3,(H,25,26)/b4-3-,9-7-,10-8-,15-13-,16-14-

> <INCHIKEY>
FFXKPSNQCPNORO-MBYQGORISA-N

> <REAXYS_REGISTRY_NUMBER>
5349867

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA04000043

$$$$