52921900
  -OEChem-05042403432D

 56 56  0     1  0  0  0  0  0999 V2000
    6.5010   -3.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -2.5670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -2.5670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8671   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7331   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4394   -3.0054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000   -3.1680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2656   -1.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4685   -1.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3346   -3.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1316   -3.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9976   -1.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2006   -1.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0666   -3.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8637   -3.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6412   -2.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8681   -1.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0212   -1.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.1746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -0.4844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    2.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    2.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.2430    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
  8  2  1  1  0  0  0
  2 37  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  6  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  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  2  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 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  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>
52921900

> <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>
AAADcfB4OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBFBIAAQACUAAFwAALEAOIwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,8Z,11Z,13R)-13-hydroxy-13-[(3S)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,11Z,13R)-13-hydroxy-13-[(3S)-3-pentyl-2-oxiranyl]trideca-5,8,11-trienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,13<I>R</I>)-13-hydroxy-13-[(3<I>S</I>)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,8Z,11Z,13R)-13-hydroxy-13-[(3S)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,8Z,11Z,13R)-13-oxidanyl-13-[(3S)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,11Z,13R)-13-[(3S)-3-amyloxiran-2-yl]-13-hydroxy-trideca-5,8,11-trienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O4/c1-2-3-11-15-18-20(24-18)17(21)14-12-9-7-5-4-6-8-10-13-16-19(22)23/h5-8,12,14,17-18,20-21H,2-4,9-11,13,15-16H2,1H3,(H,22,23)/b7-5-,8-6-,14-12-/t17-,18+,20?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FMRVHRPEVIVXKX-FKVIOKJUSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
336.23005950

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
336.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@H]1C(O1)[C@@H](/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>
2

> <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>
8  2  5
5  7  6
6  26  3

$$$$