59878862
  -OEChem-05082413452D

 58 57  0     1  0  0  0  0  0999 V2000
    7.1962    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0950    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
    6.3301    3.5950    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
    7.1962    3.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -2.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497   -0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497    2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482    1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 40  1  0  0  0  0
  2 24  1  0  0  0  0
  2 58  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  2  0  0  0  0
 11 39  1  0  0  0  0
 12 15  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 17  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 18  2  0  0  0  0
 15 46  1  0  0  0  0
 16 24  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 21  2  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 50  1  0  0  0  0
 19 23  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 55  1  0  0  0  0
 22 23  2  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59878862

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
405

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgIFBIAAQAAUAAEgAAIkAOIwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,8Z,11Z,13E)-15-hydroxyhenicosa-5,8,11,13-tetraenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,11Z,13E)-15-hydroxyheneicosa-5,8,11,13-tetraenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,13<I>E</I>)-15-hydroxyhenicosa-5,8,11,13-tetraenoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,8Z,11Z,13E)-15-hydroxyhenicosa-5,8,11,13-tetraenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,8Z,11Z,13E)-15-oxidanylhenicosa-5,8,11,13-tetraenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,11Z,13E)-15-hydroxyheneicosa-5,8,11,13-tetraenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H34O3/c1-2-3-4-14-17-20(22)18-15-12-10-8-6-5-7-9-11-13-16-19-21(23)24/h5-6,9-12,15,18,20,22H,2-4,7-8,13-14,16-17,19H2,1H3,(H,23,24)/b6-5-,11-9-,12-10-,18-15+

> <PUBCHEM_IUPAC_INCHIKEY>
MRLDCEQKDBGYJC-OASSHWDXSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
334.25079494

> <PUBCHEM_MOLECULAR_FORMULA>
C21H34O3

> <PUBCHEM_MOLECULAR_WEIGHT>
334.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(C=CC=CCC=CCC=CCCCC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.25079494

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
8  1  3

$$$$