11782605
  -OEChem-05032416362D

 58 57  0     1  0  0  0  0  0999 V2000
    8.0622    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  1 43  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 22  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
  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 13  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 22  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 20  2  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 23  2  0  0  0  0
 21 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11782605

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
405

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgAFBIAAQAAUAAEgAAIEAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,11Z,14Z,16S)-16-hydroxyeicosa-5,8,11,14-tetraenoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,14<I>Z</I>,16<I>S</I>)-16-hydroxyicosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_NAME>
methyl (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (5Z,8Z,11Z,14Z,16S)-16-oxidanylicosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,11Z,14Z,16S)-16-hydroxyeicosa-5,8,11,14-tetraenoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H34O3/c1-3-4-17-20(22)18-15-13-11-9-7-5-6-8-10-12-14-16-19-21(23)24-2/h5-6,9-12,15,18,20,22H,3-4,7-8,13-14,16-17,19H2,1-2H3/b6-5-,11-9-,12-10-,18-15-/t20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YMKQAOASLWAGQH-AWCVMEGNSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
334.25079494

> <PUBCHEM_MOLECULAR_FORMULA>
C21H34O3

> <PUBCHEM_MOLECULAR_WEIGHT>
334.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(C=CCC=CCC=CCC=CCCCC(=O)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC[C@@H](/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.25079494

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
6  1  5

$$$$