59125730
  -OEChem-05042407022D

 60 59  0     1  0  0  0  0  0999 V2000
    6.3301    1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.3100    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
   11.5263   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -2.3100    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
   12.3923   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    3.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    3.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    3.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    3.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497   -0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482   -0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258   -2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229   -2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2785   -2.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8985   -1.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 55  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 13  1  0  0  0  0
  7 31  1  0  0  0  0
  8 14  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 18  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 20  2  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 19  2  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 22  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 21  2  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59125730

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
369

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgIFBIAAQAAUAAEgAAIkAOIwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (5Z,11Z,13E)-15-hydroxyicosa-5,11,13-trienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,11Z,13E)-15-hydroxyeicosa-5,11,13-trienoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (5<I>Z</I>,11<I>Z</I>,13<I>E</I>)-15-hydroxyicosa-5,11,13-trienoate

> <PUBCHEM_IUPAC_NAME>
methyl (5Z,11Z,13E)-15-hydroxyicosa-5,11,13-trienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (5Z,11Z,13E)-15-oxidanylicosa-5,11,13-trienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,11Z,13E)-15-hydroxyeicosa-5,11,13-trienoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H36O3/c1-3-4-14-17-20(22)18-15-12-10-8-6-5-7-9-11-13-16-19-21(23)24-2/h9-12,15,18,20,22H,3-8,13-14,16-17,19H2,1-2H3/b11-9-,12-10-,18-15+

> <PUBCHEM_IUPAC_INCHIKEY>
BYOJMBPUUAZSRI-YWVMYMHNSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
336.26644501

> <PUBCHEM_MOLECULAR_FORMULA>
C21H36O3

> <PUBCHEM_MOLECULAR_WEIGHT>
336.5

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

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

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.26644501

> <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>
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>
7  1  3

$$$$