53477503
  -OEChem-05062400502D

 56 56  0     1  0  0  0  0  0999 V2000
   12.0263   -0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5263    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3923    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9904    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9904    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9647    0.0616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0879    0.0616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7908    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9938    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6613    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9123    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5138    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2024    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6010    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.5369    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 16  1  0  0  0  0
  2 52  1  0  0  0  0
 17  3  1  6  0  0  0
  3 53  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  5 27  1  0  0  0  0
  6  8  1  1  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  2  0  0  0  0
  8 31  1  0  0  0  0
  9 11  2  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  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  2  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  2  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  2  0  0  0  0
 20 45  1  0  0  0  0
 21 24  2  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53477503

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
567

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgIFBIAIQACUAAEwAAIsAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9R,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9R,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]-2-oxiranyl]-4-hexenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-6-[(2<I>S</I>,3<I>S</I>)-3-[(1<I>E</I>,3<I>E</I>,5<I>Z</I>,7<I>E</I>,9<I>R</I>,11<I>Z</I>)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9R,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9R,11Z)-9-oxidanyltetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9R,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30O4/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20-21(26-20)17-12-8-13-18-22(24)25/h3-12,15-16,19-21,23H,2,13-14,17-18H2,1H3,(H,24,25)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BOFBVWROGCPAFH-ZIXRSAMDSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
358.21440943

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
358.5

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

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

> <PUBCHEM_CACTVS_TPSA>
70.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.21440943

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
6

> <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>
17  3  6
5  7  6
6  8  5

$$$$