53481471
  -OEChem-05112407112D

 55 54  0     1  0  0  0  0  0999 V2000
    5.4641    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 54  1  0  0  0  0
  2 23  1  0  0  0  0
  2 55  1  0  0  0  0
  3 23  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  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  2  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 23  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 20  2  0  0  0  0
 15 45  1  0  0  0  0
 16 19  2  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  2  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53481471

> <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>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAFBIAAQAAUAAEgAAIEAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,8Z,11Z,14Z)-13-hydroxyicosa-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,11Z,14Z)-13-hydroxyeicosa-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,14<I>Z</I>)-13-hydroxyicosa-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,8Z,11Z,14Z)-13-hydroxyicosa-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,8Z,11Z,14Z)-13-oxidanylicosa-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,11Z,14Z)-13-hydroxyeicosa-5,8,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O3/c1-2-3-4-10-13-16-19(21)17-14-11-8-6-5-7-9-12-15-18-20(22)23/h6-9,13-14,16-17,19,21H,2-5,10-12,15,18H2,1H3,(H,22,23)/b8-6-,9-7-,16-13-,17-14-

> <PUBCHEM_IUPAC_INCHIKEY>
SAKQICHVWOJSNI-BWWNDVLWSA-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=CC(C=CCC=CCC=CCCCC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C(/C=C\C/C=C\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>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  1  3

$$$$