Ketcher 01191616432D 1   1.00000     0.00000     0

 24 23  0     0  0            999 V2000
    5.9525   -4.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8185   -4.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8185   -4.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6845   -4.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5505   -4.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5504   -4.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4166   -4.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2826   -4.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1485   -4.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0145   -3.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0145   -4.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8806   -4.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9525   -5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0863   -7.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9525   -7.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9524   -7.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8185   -7.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6845   -7.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5505   -7.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4166   -7.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2826   -7.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0863   -6.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204   -5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1487   -7.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  2  0     0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 11  1  0     0  0
 11 10  2  0     0  0
 11 12  1  0     0  0
 13 22  1  0     0  0
 22 14  1  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
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 22 23  1  0     0  0
 21 24  1  0     0  0
M  END
> <ID>
CHEBI:90990

> <NAME>
12,20-DiHETE

> <DEFINITION>
A DiHETE that is 12-HETE carrying an additional hydroxy substituent at position 20.

> <STAR>
3

> <SYNONYM>
12,20-dihydroxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid; (5Z,8Z,10E,14Z)-12,20-dihydroxyicosatetraenoic acid

> <IUPAC_NAME>
(5Z,8Z,10E,14Z)-12,20-dihydroxyicosa-5,8,10,14-tetraenoic acid

> <FORMULA>
C20H32O4

> <MASS>
336.466

> <MONOISOTOPIC_MASS>
336.23006

> <CHARGE>
0

> <SMILES>
C(=C\C(C/C=C\CCCCCO)O)/C=C\C/C=C\CCCC(=O)O

> <INCHI>
InChI=1S/C20H32O4/c21-18-14-10-6-5-8-12-16-19(22)15-11-7-3-1-2-4-9-13-17-20(23)24/h2-4,7-8,11-12,15,19,21-22H,1,5-6,9-10,13-14,16-18H2,(H,23,24)/b4-2-,7-3-,12-8-,15-11+

> <INCHIKEY>
NUPDGIJXOAHJRW-LNESKJDXSA-N

> <REAXYS_REGISTRY_NUMBER>
24406269

> <PUBMED_CITATION>
15364545; 2514663; 8652640; 9675028

$$$$