53355067
  -OEChem-04192415242D

 62 61  0     1  0  0  0  0  0999 V2000
    6.3301   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  1 46  1  0  0  0  0
  6  2  1  1  0  0  0
  2 52  1  0  0  0  0
 11  3  1  1  0  0  0
  3 21  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  6 13  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 14  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 15  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  2  0  0  0  0
 12 38  1  0  0  0  0
 13 16  2  0  0  0  0
 13 39  1  0  0  0  0
 14 18  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 23  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 22  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 22 24  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 25  2  0  0  0  0
 23 57  1  0  0  0  0
 24 26  2  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53355067

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
439

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBFBIAIQACUAAEwAAJMAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,2E,4S,5R,7Z)-1-allyl-4,5-dihydroxy-trideca-2,7-dienyl] hex-5-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
5-hexenoic acid [(4S,5E,7S,8R,10Z)-7,8-dihydroxyhexadeca-1,5,10-trien-4-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(4<I>S</I>,5<I>E</I>,7<I>S</I>,8<I>R</I>,10<I>Z</I>)-7,8-dihydroxyhexadeca-1,5,10-trien-4-yl] hex-5-enoate

> <PUBCHEM_IUPAC_NAME>
[(4S,5E,7S,8R,10Z)-7,8-dihydroxyhexadeca-1,5,10-trien-4-yl] hex-5-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(4S,5E,7S,8R,10Z)-7,8-bis(oxidanyl)hexadeca-1,5,10-trien-4-yl] hex-5-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hex-5-enoic acid [(1S,2E,4S,5R,7Z)-1-allyl-4,5-dihydroxy-trideca-2,7-dienyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H36O4/c1-4-7-9-10-11-13-15-20(23)21(24)18-17-19(14-6-3)26-22(25)16-12-8-5-2/h5-6,11,13,17-21,23-24H,2-4,7-10,12,14-16H2,1H3/b13-11-,18-17+/t19-,20+,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ACLBSIUTAWLOQZ-QCXIVDPHSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
364.26135963

> <PUBCHEM_MOLECULAR_FORMULA>
C22H36O4

> <PUBCHEM_MOLECULAR_WEIGHT>
364.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC(C(C=CC(CC=C)OC(=O)CCCC=C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C[C@H]([C@H](/C=C/[C@H](CC=C)OC(=O)CCCC=C)O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.26135963

> <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>
2

> <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>
5  1  6
6  2  5
11  3  5

$$$$