
 9(S)-HODE

 53 52  0  0  0  0  0  0  0  0999 V2000
    0.8447    8.0722   -3.2337 C   0  0  0  0  0
    2.3218    7.7477   -3.3878 C   0  0  0  0  0
    2.7665    6.6735   -2.3956 C   0  0  0  0  0
    4.2581    6.3676   -2.5425 C   0  0  0  0  0
    4.7124    5.3102   -1.5348 C   0  0  0  0  0
    6.1854    5.0414   -1.6630 C   0  0  0  0  0
    7.0799    5.3601   -0.7160 C   0  0  0  0  0
    8.4952    5.1053   -0.8541 C   0  0  0  0  0
    9.3842    5.4530    0.0898 C   0  0  0  0  0
   10.8730    5.2450    0.0702 C   0  0  0  0  0
   11.4570    4.5242   -1.1540 C   0  0  0  0  0
   12.9649    4.2861   -1.0067 C   0  0  0  0  0
   13.5402    3.5654   -2.2275 C   0  0  0  0  0
   15.0315    3.2771   -2.0450 C   0  0  0  0  0
   15.6246    2.5903   -3.2760 C   0  0  0  0  0
   17.1052    2.2701   -3.0707 C   0  0  0  0  0
   17.7087    1.6109   -4.3042 C   0  0  0  0  0
   19.1585    1.2970   -4.0746 C   0  0  0  0  0
   20.0993    2.0453   -4.2738 O   0  0  0  0  0
   19.3504    0.0678   -3.5608 O   0  0  0  0  0
   11.4651    6.5374    0.1807 O   0  0  0  0  0
    0.5490    8.8425   -3.9528 H   0  0  0  0  0
    0.6283    8.4461   -2.2277 H   0  0  0  0  0
    0.2274    7.1859   -3.4115 H   0  0  0  0  0
    2.9075    8.6618   -3.2345 H   0  0  0  0  0
    2.5114    7.4091   -4.4130 H   0  0  0  0  0
    2.1850    5.7579   -2.5577 H   0  0  0  0  0
    2.5599    7.0111   -1.3726 H   0  0  0  0  0
    4.8352    7.2896   -2.3959 H   0  0  0  0  0
    4.4628    6.0207   -3.5634 H   0  0  0  0  0
    4.1695    4.3727   -1.7044 H   0  0  0  0  0
    4.4661    5.6386   -0.5176 H   0  0  0  0  0
    6.5083    4.5624   -2.5850 H   0  0  0  0  0
    6.7437    5.8409    0.2010 H   0  0  0  0  0
    8.8196    4.6161   -1.7690 H   0  0  0  0  0
    9.0262    5.9414    0.9959 H   0  0  0  0  0
   11.1443    4.6873    0.9740 H   0  0  0  0  0
   11.2867    5.1242   -2.0572 H   0  0  0  0  0
   10.9562    3.5583   -1.2934 H   0  0  0  0  0
   13.1516    3.6886   -0.1061 H   0  0  0  0  0
   13.4847    5.2423   -0.8738 H   0  0  0  0  0
   13.3890    4.1818   -3.1219 H   0  0  0  0  0
   13.0024    2.6232   -2.3884 H   0  0  0  0  0
   15.1746    2.6400   -1.1636 H   0  0  0  0  0
   15.5675    4.2152   -1.8556 H   0  0  0  0  0
   15.5056    3.2404   -4.1512 H   0  0  0  0  0
   15.0744    1.6644   -3.4830 H   0  0  0  0  0
   17.2236    1.6087   -2.2031 H   0  0  0  0  0
   17.6564    3.1901   -2.8386 H   0  0  0  0  0
   17.6391    2.2684   -5.1785 H   0  0  0  0  0
   17.1779    0.6877   -4.5639 H   0  0  0  0  0
   20.3213    0.0098   -3.4399 H   0  0  0  0  0
   11.1365    7.0635   -0.5686 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 21  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 52  1  0  0  0
 21 53  1  0  0  0
M  END

>  <Chemical Name>
9(S)-HODE

>  <PubChem CID>
5312830

>  <Formula>
C18H32O3

>  <Molecular Weight>
296.451000

>  <IUPAC Name>
(9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCC=CC=CC(CCCCCCCC(=O)O)O

>  <Isomeric SMILES>
CCCCC/C=C\C=C\[C@H](CCCCCCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1

>  <InChI Key>
NPDSHTNEKLQQIJ-UINYOVNOSA-N

