59880339
  -OEChem-05142414322D

 62 61  0     1  0  0  0  0  0999 V2000
    5.4641    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -5.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    2.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    2.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    3.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    4.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    4.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    3.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    6.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    6.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    6.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    6.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -3.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    5.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -3.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -3.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 57  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  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 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 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 14  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 16  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  2  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  2  0  0  0  0
 16 46  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 19  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59880339

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
334

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgAFBIAAQAAUAAEgAAIEAOIgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (5Z,14Z)-16-hydroxyicosa-5,14-dienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,14Z)-16-hydroxyeicosa-5,14-dienoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (5<I>Z</I>,14<I>Z</I>)-16-hydroxyicosa-5,14-dienoate

> <PUBCHEM_IUPAC_NAME>
methyl (5Z,14Z)-16-hydroxyicosa-5,14-dienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (5Z,14Z)-16-oxidanylicosa-5,14-dienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,14Z)-16-hydroxyeicosa-5,14-dienoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H38O3/c1-3-4-17-20(22)18-15-13-11-9-7-5-6-8-10-12-14-16-19-21(23)24-2/h10,12,15,18,20,22H,3-9,11,13-14,16-17,19H2,1-2H3/b12-10-,18-15-

> <PUBCHEM_IUPAC_INCHIKEY>
YWNNKZHRRXADOV-VIAVFRAYSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
338.28209507

> <PUBCHEM_MOLECULAR_FORMULA>
C21H38O3

> <PUBCHEM_MOLECULAR_WEIGHT>
338.5

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

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

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.28209507

> <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>
2

> <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>
12  1  3

$$$$