5280724
  -OEChem-05302104252D

 55 54  0     1  0  0  0  0  0999 V2000
    6.3301    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5950    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
    6.3301    3.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.0950    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    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -2.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 37  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 10  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  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  2  0  0  0  0
 10 36  1  0  0  0  0
 11 16  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 23  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  2  0  0  0  0
 15 45  1  0  0  0  0
 16 20  2  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  2  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280724

> <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>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgIFBIAAQAAUAAEgAAIkAOIwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,11Z,13E,15S)-15-hydroxyeicosa-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<I>S</I>)-15-hydroxyicosa-5,8,11,13-tetraenoic acid

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JSFATNQSLKRBCI-VAEKSGALSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
320.23514488

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
320.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@@H](/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>
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>
7  1  5

$$$$
