11954043
  -OEChem-05231317172D

 59 58  0     1  0  0  0  0  0999 V2000
    9.4651    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0632    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    2.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.9292    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1309    1.9800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7372    3.3300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4853    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1053    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 45  1  0  0  0  0
  2 10  1  0  0  0  0
  2 46  1  0  0  0  0
  3 11  1  0  0  0  0
  3 47  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  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 19 22  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 24  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 56  1  0  0  0  0
 24 25  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11954043

> <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>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgBFBIAAQAAUAAEwAAJEAOIwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,8Z,13E,15S)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,13E,15S)-11,12,15-trihydroxyeicosa-5,8,13-trienoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,8Z,13E,15S)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,8Z,13E,15S)-11,12,15-tris(oxidanyl)icosa-5,8,13-trienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,13E,15S)-11,12,15-trihydroxyeicosa-5,8,13-trienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H34O5/c1-2-3-9-12-17(21)15-16-19(23)18(22)13-10-7-5-4-6-8-11-14-20(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+/t17-,18?,19?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PRMWQIVYOYCJQC-YZSNCDGGSA-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=CC(C(CC=CCC=CCCCC(=O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@@H](/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>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
8  1  5
10  33  3
11  34  3

$$$$