11954059
  -OEChem-05201311562D

 59 58  0     1  0  0  0  0  0999 V2000
    6.3301    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6603    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662    3.3300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600    1.9800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5250    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
    8.9282    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0581    3.3300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1803   -0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817   -0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6044   -2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0029   -1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817    1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1803    0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142   -1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157   -2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 37  1  0  0  0  0
  2 10  1  0  0  0  0
  2 43  1  0  0  0  0
  3 15  1  0  0  0  0
  3 52  1  0  0  0  0
  4 25  1  0  0  0  0
  4 59  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  2  0  0  0  0
 12 36  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  2  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 51  1  0  0  0  0
 20 24  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  2  0  0  0  0
 22 55  1  0  0  0  0
 23 58  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11954059

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
414

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgBFBIAAQAAUAAEwAAJEAOIwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,8Z,12E)-11,14,15-trihydroxyicosa-5,8,12-trienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,12E)-11,14,15-trihydroxyeicosa-5,8,12-trienoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,8Z,12E)-11,14,15-trihydroxyicosa-5,8,12-trienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,8Z,12E)-11,14,15-tris(oxidanyl)icosa-5,8,12-trienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,12E)-11,14,15-trihydroxyeicosa-5,8,12-trienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H34O5/c1-2-3-9-13-18(22)19(23)16-15-17(21)12-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/b6-4-,10-7-,16-15+

> <PUBCHEM_IUPAC_INCHIKEY>
YCFPVUKKIWMCJK-LTCHCNGXSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
354.240624

> <PUBCHEM_MOLECULAR_FORMULA>
C20H34O5

> <PUBCHEM_MOLECULAR_WEIGHT>
354.48096

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

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

> <PUBCHEM_CACTVS_TPSA>
98

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.240624

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
10  33  3
15  42  3
7  28  3

$$$$