5283142
  -OEChem-05142404512D

 58 57  0     1  0  0  0  0  0999 V2000
    6.8671    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    3.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.4050    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
    3.4030    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1309    2.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4692    3.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    3.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    3.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    3.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    3.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -3.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -2.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -0.9301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -0.9301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -2.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -3.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    1.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1191    1.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1191    0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206   -0.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 36  1  0  0  0  0
  2  6  1  0  0  0  0
  2 37  1  0  0  0  0
  3 17  1  0  0  0  0
  3 58  1  0  0  0  0
  4 17  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  9  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 17  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 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 19  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 20  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 18 22  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 23  2  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 24  2  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283142

> <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>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQAAQAAEwAAJAAOI7KTAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(8Z,11Z,14Z)-5,6-dihydroxyeicosa-8,11,14-trienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>Z</I>,11<I>Z</I>,14<I>Z</I>)-5,6-dihydroxyicosa-8,11,14-trienoic acid

> <PUBCHEM_IUPAC_NAME>
(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8Z,11Z,14Z)-5,6-bis(oxidanyl)icosa-8,11,14-trienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8Z,11Z,14Z)-5,6-dihydroxyeicosa-8,11,14-trienoic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
GFNYAPAJUNPMGH-QNEBEIHSSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
338.24570956

> <PUBCHEM_MOLECULAR_FORMULA>
C20H34O4

> <PUBCHEM_MOLECULAR_WEIGHT>
338.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCC=CCC(C(CCCC(=O)O)O)O

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

$$$$