16760501
  -OEChem-04262417362D

 56 56  0     1  0  0  0  0  0999 V2000
   10.2942    0.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    1.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7942    1.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6603    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3923    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9904    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7224    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2326    0.8116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3558    0.8116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0588    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2617    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8598    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6569    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5229    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7258    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5919    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3889    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2549    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4579    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4124    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2594    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0324    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.0600    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
 11  2  1  1  0  0  0
  2 45  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  1  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 10  2  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 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>
16760501

> <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>
AAADcfB4OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgAFBIAIQACUAAEwAAIMAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,8R,9E)-8-hydroxy-10-[(2S,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8R,9E)-8-hydroxy-10-[(2S,3S)-3-[(E)-oct-2-enyl]-2-oxiranyl]deca-5,9-dienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,8<I>R</I>,9<I>E</I>)-8-hydroxy-10-[(2<I>S</I>,3<I>S</I>)-3-[(<I>E</I>)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,8R,9E)-8-hydroxy-10-[(2S,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,8R,9E)-10-[(2S,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]-8-oxidanyl-deca-5,9-dienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8R,9E)-8-hydroxy-10-[(2S,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6+,16-15+/t17-,18+,19+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SGTUOBURCVMACZ-XNUKPIIXSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
336.23005950

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
336.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC1C(O1)C=CC(CC=CCCCC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C/C[C@H]1[C@@H](O1)/C=C/[C@@H](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>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
11  2  5
5  7  6
6  8  5

$$$$