70685168
  -OEChem-05112417542D

 58 57  0     1  0  0  0  0  0999 V2000
    6.3301    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    4.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    4.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    4.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    4.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -0.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -1.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    2.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    1.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -3.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 38  1  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 21  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 10  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  2  3  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 21  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 22  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
 22 23  2  0  0  0  0
 22 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>
70685168

> <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>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgIFBIAAQAAUAAEgAAIkAOIwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (5Z,8Z,11Z,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,11Z,15S)-15-hydroxyeicosa-5,8,11,13-tetraenoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,15<I>S</I>)-15-hydroxyicosa-5,8,11,13-tetraenoate

> <PUBCHEM_IUPAC_NAME>
methyl (5Z,8Z,11Z,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (5Z,8Z,11Z,15S)-15-oxidanylicosa-5,8,11,13-tetraenoate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H34O3/c1-3-4-14-17-20(22)18-15-12-10-8-6-5-7-9-11-13-16-19-21(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>
ZGQAWLCSJFHXDF-ZQDOZZQHSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
334.25079494

> <PUBCHEM_MOLECULAR_FORMULA>
C21H34O3

> <PUBCHEM_MOLECULAR_WEIGHT>
334.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@@H](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>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <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
10  12  1

$$$$