56935872
  -OEChem-05092422332D

 55 54  0     1  0  0  0  0  0999 V2000
    8.0622   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9904    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 51  1  0  0  0  0
  2 20  1  0  0  0  0
  2 55  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 18  2  0  0  0  0
 13 39  1  0  0  0  0
 14 20  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 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56935872

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
261

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAFBIAAQAAUAAEgAAIEAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E,11S)-11-hydroxyoctadec-12-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E,11S)-11-hydroxy-12-octadecenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>,11<I>S</I>)-11-hydroxyoctadec-12-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E,11S)-11-hydroxyoctadec-12-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E,11S)-11-oxidanyloctadec-12-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E,11S)-11-hydroxyoctadec-12-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H34O3/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18(20)21/h11,14,17,19H,2-10,12-13,15-16H2,1H3,(H,20,21)/b14-11+/t17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ONAMALXVRDKFRJ-GWKQRERASA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
298.25079494

> <PUBCHEM_MOLECULAR_FORMULA>
C18H34O3

> <PUBCHEM_MOLECULAR_WEIGHT>
298.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CC(CCCCCCCCCC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C/[C@H](CCCCCCCCCC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.25079494

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  1  6

$$$$