59755720
  -OEChem-04262421532D

 50 49  0     1  0  0  0  0  0999 V2000
    6.0010   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.0950    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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  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  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 13  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 14  1  0  0  0  0
  8 30  1  0  0  0  0
  9 16  2  0  0  0  0
  9 33  1  0  0  0  0
 10 18  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 19  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  2  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 45  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  2  0  0  0  0
 18 46  1  0  0  0  0
 19 21  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>
59755720

> <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>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAFBIAAQAAUAAEwAAIEAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E,9Z,12Z)-7-hydroxyoctadeca-5,9,12-trienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(5E,9Z,12Z)-7-hydroxyoctadeca-5,9,12-trienoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>E</I>,9<I>Z</I>,12<I>Z</I>)-7-hydroxyoctadeca-5,9,12-trienoate

> <PUBCHEM_IUPAC_NAME>
(5E,9Z,12Z)-7-hydroxyoctadeca-5,9,12-trienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E,9Z,12Z)-7-oxidanyloctadeca-5,9,12-trienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E,9Z,12Z)-7-hydroxyoctadeca-5,9,12-trienoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-11-14-17(19)15-12-10-13-16-18(20)21/h6-7,9,11-12,15,17,19H,2-5,8,10,13-14,16H2,1H3,(H,20,21)/p-1/b7-6-,11-9-,15-12+

> <PUBCHEM_IUPAC_INCHIKEY>
AYAXHHSGKZMBHR-XINQLHMASA-M

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
293.21166978

> <PUBCHEM_MOLECULAR_FORMULA>
C18H29O3-

> <PUBCHEM_MOLECULAR_WEIGHT>
293.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\CC(/C=C/CCCC(=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>
8  1  3

$$$$