
 5,12-dihydroxyicosa-6,8,10,14,17-pentaenoic acid

 54 53  0  0  0  0  0  0  0  0999 V2000
   14.8573    4.0845    1.8320 C   0  0  0  0  0
   15.1603    5.5740    1.8646 C   0  0  0  0  0
   14.6578    6.2602    0.6279 C   0  0  0  0  0
   13.5546    7.0248    0.6004 C   0  0  0  0  0
   13.0259    7.7121   -0.6238 C   0  0  0  0  0
   11.8398    6.9766   -1.1758 C   0  0  0  0  0
   10.5631    7.3392   -0.9746 C   0  0  0  0  0
    9.3836    6.5789   -1.5171 C   0  0  0  0  0
    8.8621    5.4523   -0.6001 C   0  0  0  0  0
    8.4638    5.9221    0.7775 C   0  0  0  0  0
    7.2689    5.7723    1.3719 C   0  0  0  0  0
    7.0100    6.2399    2.7154 C   0  0  0  0  0
    5.8189    6.1127    3.3189 C   0  0  0  0  0
    5.5802    6.5740    4.6685 C   0  0  0  0  0
    4.3846    6.4781    5.2713 C   0  0  0  0  0
    4.0311    6.9107    6.6682 C   0  0  0  0  0
    5.1821    7.4461    7.5329 C   0  0  0  0  0
    4.7247    7.7912    8.9543 C   0  0  0  0  0
    5.8934    8.2710    9.8063 C   0  0  0  0  0
    5.4325    8.6081   11.1940 C   0  0  0  0  0
    5.0457    9.6972   11.5806 O   0  0  0  0  0
    5.4472    7.5459   12.0206 O   0  0  0  0  0
    3.0272    7.9140    6.5462 O   0  0  0  0  0
    7.7622    4.8108   -1.2461 O   0  0  0  0  0
   15.2557    3.5977    2.7278 H   0  0  0  0  0
   15.3066    3.6047    0.9562 H   0  0  0  0  0
   13.7771    3.9037    1.8027 H   0  0  0  0  0
   16.2425    5.7300    1.9397 H   0  0  0  0  0
   14.7153    6.0151    2.7643 H   0  0  0  0  0
   15.2316    6.1045   -0.2835 H   0  0  0  0  0
   12.9759    7.1637    1.5116 H   0  0  0  0  0
   13.7942    7.7808   -1.4032 H   0  0  0  0  0
   12.7623    8.7441   -0.3625 H   0  0  0  0  0
   12.0621    6.0839   -1.7581 H   0  0  0  0  0
   10.3397    8.2211   -0.3774 H   0  0  0  0  0
    9.6354    6.1470   -2.4953 H   0  0  0  0  0
    8.5761    7.2921   -1.7297 H   0  0  0  0  0
    9.6452    4.6938   -0.4836 H   0  0  0  0  0
    9.2682    6.3983    1.3362 H   0  0  0  0  0
    6.4574    5.2663    0.8537 H   0  0  0  0  0
    7.8383    6.7086    3.2430 H   0  0  0  0  0
    4.9882    5.6441    2.7950 H   0  0  0  0  0
    6.4281    7.0106    5.1908 H   0  0  0  0  0
    3.5509    6.0370    4.7254 H   0  0  0  0  0
    3.5736    6.0552    7.1786 H   0  0  0  0  0
    5.5998    8.3535    7.0779 H   0  0  0  0  0
    5.9837    6.6990    7.5867 H   0  0  0  0  0
    4.2655    6.9101    9.4195 H   0  0  0  0  0
    3.9513    8.5685    8.9244 H   0  0  0  0  0
    6.3545    9.1672    9.3758 H   0  0  0  0  0
    6.6821    7.5122    9.8670 H   0  0  0  0  0
    5.1056    7.9007   12.8684 H   0  0  0  0  0
    3.3915    8.6150    5.9785 H   0  0  0  0  0
    7.0926    5.4948   -1.4140 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 24  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 23  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 52  1  0  0  0
 23 53  1  0  0  0
 24 54  1  0  0  0
M  END

>  <Chemical Name>
5,12-dihydroxyicosa-6,8,10,14,17-pentaenoic acid

>  <PubChem CID>
123644

>  <Formula>
C20H30O4

>  <Molecular Weight>
334.456000

>  <IUPAC Name>
5,12-dihydroxyicosa-6,8,10,14,17-pentaenoic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC=CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O

>  <Isomeric SMILES>
CCC=CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O

>  <InChI Std. ID>
InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)

>  <InChI Key>
BISQPGCQOHLHQK-UHFFFAOYSA-N

