11954058
  -OEChem-05072418032D

 56 56  0     1  0  0  0  0  0999 V2000
    9.0991    1.5390    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
    9.5991    2.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5991    2.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.4651    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    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
   12.1972    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0632    2.4050    0.0000 C   0  0  0  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
   13.9292    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
    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
   10.0375    1.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1607    1.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8637    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0666    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9326    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7297    1.9300    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
   12.5957    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7987    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6647    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4617    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2392    2.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4662    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6192    3.4419    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
    5.4641    4.2150    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
    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
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 13  1  0  0  0  0
  2 43  1  0  0  0  0
  3 24  1  0  0  0  0
  3 56  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  2  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  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
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 18 21  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 23  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  2  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11954058

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
425

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgAFBIAIQACUAAEwAAIMAOIwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,8Z,12E)-11-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,12E)-11-hydroxy-13-(3-pentyl-2-oxiranyl)trideca-5,8,12-trienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,8<I>Z</I>,12<I>E</I>)-11-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,8Z,12E)-11-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,8Z,12E)-11-oxidanyl-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,12E)-13-(3-amyloxiran-2-yl)-11-hydroxy-trideca-5,8,12-trienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O4/c1-2-3-9-13-18-19(24-18)16-15-17(21)12-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/b6-4-,10-7-,16-15+

> <PUBCHEM_IUPAC_INCHIKEY>
WLMZMBKVRPUYIG-LTCHCNGXSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
336.23005950

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
336.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1C(O1)C=CC(CC=CCC=CCCCC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1C(O1)/C=C/C(C/C=C\C/C=C\CCCC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
70.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.23005950

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
13  2  3
5  7  3
6  9  3

$$$$