5283144
  -OEChem-04232406562D

 58 57  0     1  0  0  0  0  0999 V2000
    7.1962   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600    0.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3261    1.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723   -3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708   -3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -3.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -4.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482   -1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497   -2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -5.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -4.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497   -0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    4.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -4.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -5.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 46  1  0  0  0  0
  2  6  1  0  0  0  0
  2 47  1  0  0  0  0
  3 24  1  0  0  0  0
  3 58  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 16  2  0  0  0  0
 11 35  1  0  0  0  0
 12 18  2  0  0  0  0
 12 36  1  0  0  0  0
 13 20  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 23  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 22  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  2  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283144

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
385

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQAAQAAEwAAJAAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,11Z,14Z)-8,9-dihydroxyicosa-5,11,14-trienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,11Z,14Z)-8,9-dihydroxyeicosa-5,11,14-trienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,11<I>Z</I>,14<I>Z</I>)-8,9-dihydroxyicosa-5,11,14-trienoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,11Z,14Z)-8,9-dihydroxyicosa-5,11,14-trienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,11Z,14Z)-8,9-bis(oxidanyl)icosa-5,11,14-trienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,11Z,14Z)-8,9-dihydroxyeicosa-5,11,14-trienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,12-9-,13-10-

> <PUBCHEM_IUPAC_INCHIKEY>
DCJBINATHQHPKO-TYAUOURKSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
338.24570956

> <PUBCHEM_MOLECULAR_FORMULA>
C20H34O4

> <PUBCHEM_MOLECULAR_WEIGHT>
338.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\CC(C(C/C=C\CCCC(=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.24570956

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <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>
5  25  3
6  26  3

$$$$