57836821
  -OEChem-05112402582D

 52 52  0     1  0  0  0  0  0999 V2000
    9.0991    1.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9292    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0632    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991    2.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4651    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0632    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0375    1.9066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1607    1.9066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8637    3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0666    3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9326    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7297    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5957    3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7987    3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4662    2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -2.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -1.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.4650    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 12  1  0  0  0  0
  2 37  1  0  0  0  0
  3 12  2  0  0  0  0
  4 16  1  0  0  0  0
  4 52  1  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  9  1  1  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
 13 14  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  2  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  2  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57836821

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgIFBIAIQACUAAEwAAIsAOI7CzAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(2S,3S)-3-[(1E,3E,5Z,8Z,10E)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(2S,3S)-3-[(1E,3E,5Z,8Z,10E)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]-2-oxiranyl]butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(2<I>S</I>,3<I>S</I>)-3-[(1<I>E</I>,3<I>E</I>,5<I>Z</I>,8<I>Z</I>,10<I>E</I>)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[(2S,3S)-3-[(1E,3E,5Z,8Z,10E)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(2S,3S)-3-[(1E,3E,5Z,8Z,10E)-12-oxidanyltetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(2S,3S)-3-[(1E,3E,5Z,8Z,10E)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O4/c1-2-17(21)13-10-8-6-4-3-5-7-9-11-14-18-19(24-18)15-12-16-20(22)23/h3,5-11,13-14,17-19,21H,2,4,12,15-16H2,1H3,(H,22,23)/b5-3-,8-6-,9-7+,13-10+,14-11+/t17?,18-,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZPAJZAMPZXISSE-JXZUESEDSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
332.19875937

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O4

> <PUBCHEM_MOLECULAR_WEIGHT>
332.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C=CC=CCC=CC=CC=CC1C(O1)CCCC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(/C=C/C=C\C/C=C\C=C\C=C\[C@H]1[C@@H](O1)CCCC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
70.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.19875937

> <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>
5

> <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>
16  4  3
5  7  6
6  9  5

$$$$