5283154
  -OEChem-05302104262D

 55 54  0     1  0  0  0  0  0999 V2000
    6.8671   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -4.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -3.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -4.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -5.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432    2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417    2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -5.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -4.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1191    4.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    3.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 54  1  0  0  0  0
  2 22  1  0  0  0  0
  2 55  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 15  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 17  2  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 19  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  2  0  0  0  0
 14 43  1  0  0  0  0
 15 22  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  2  0  0  0  0
 19 50  1  0  0  0  0
 20 23  2  0  0  0  0
 20 51  1  0  0  0  0
 21 23  1  0  0  0  0
 21 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283154

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
392

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgIFBIAAQAAUAAEwAAIkAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,8S,9E,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8S,9E,11Z,14Z)-8-hydroxyeicosa-5,9,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,8<I>S</I>,9<I>E</I>,11<I>Z</I>,14<I>Z</I>)-8-hydroxyicosa-5,9,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,8S,9E,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,8S,9E,11Z,14Z)-8-oxidanylicosa-5,9,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8S,9E,11Z,14Z)-8-hydroxyeicosa-5,9,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NLUNAYAEIJYXRB-VYOQERLCSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
320.23514488

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
320.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CC=CC(CC=CCCCC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\C=C\[C@H](C/C=C\CCCC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.23514488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  6

$$$$
