59755708
  -OEChem-05142404132D

 50 49  0     1  0  0  0  0  0999 V2000
    7.1962   -4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.4050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -3.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -3.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    0.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    2.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    3.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -1.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -1.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 50  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  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 10  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  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 14  1  0  0  0  0
  9 32  1  0  0  0  0
 10 19  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 17  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 21  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  2  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  2  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
59755708

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
324

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAFBIAAQAAUAAEwAAIEAOISAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6Z,9Z,13E)-12-hydroxyoctadeca-6,9,13-trienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(6Z,9Z,13E)-12-hydroxyoctadeca-6,9,13-trienoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>Z</I>,9<I>Z</I>,13<I>E</I>)-12-hydroxyoctadeca-6,9,13-trienoate

> <PUBCHEM_IUPAC_NAME>
(6Z,9Z,13E)-12-hydroxyoctadeca-6,9,13-trienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6Z,9Z,13E)-12-oxidanyloctadeca-6,9,13-trienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6Z,9Z,13E)-12-hydroxyoctadeca-6,9,13-trienoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H30O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h5-6,9,11-12,14,17,19H,2-4,7-8,10,13,15-16H2,1H3,(H,20,21)/p-1/b6-5-,12-9-,14-11+

> <PUBCHEM_IUPAC_INCHIKEY>
INTTUWRYCFSRCL-JLEHKITMSA-M

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
293.21166978

> <PUBCHEM_MOLECULAR_FORMULA>
C18H29O3-

> <PUBCHEM_MOLECULAR_WEIGHT>
293.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC=CC(CC=CCC=CCCCCC(=O)[O-])O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC/C=C/C(C/C=C\C/C=C\CCCCC(=O)[O-])O

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.21166978

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
9  1  3

$$$$