16061072
  -OEChem-05142413032D

 51 50  0     1  0  0  0  0  0999 V2000
   12.3923   -4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708   -0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497   -1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482   -1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369   -1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383   -1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157   -2.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142   -3.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    4.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    4.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 45  1  0  0  0  0
  2 12  2  0  0  0  0
 14  3  1  1  0  0  0
  3 48  1  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  2  0  0  0  0
 11 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  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
M  END
> <PUBCHEM_COMPOUND_CID>
16061072

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
329

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgIFBIAAQAAUAAEwAAIkAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(9<I>Z</I>,11<I>E</I>,13<I>S</I>,15<I>Z</I>)-13-hydroxyoctadeca-9,11,15-trienoic acid

> <PUBCHEM_IUPAC_NAME>
(9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9Z,11E,13S,15Z)-13-oxidanyloctadeca-9,11,15-trienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KLLGGGQNRTVBSU-FQSPHKRJSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
294.21949481

> <PUBCHEM_MOLECULAR_FORMULA>
C18H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
294.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC(C=CC=CCCCCCCCC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C[C@@H](/C=C/C=C\CCCCCCCC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.21949481

> <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>
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>
14  3  5

$$$$