59755721
  -OEChem-04232421092D

 48 47  0     1  0  0  0  0  0999 V2000
    5.4641   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8450    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -0.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -2.1919    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 15  1  0  0  0  0
  3 15  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 15  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 19  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  2  0  0  0  0
 14 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
59755721

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
359

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAFBIAAQAAUAAEwAAIEAOISAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6Z,9Z,12Z,16E)-15-hydroxyoctadeca-6,9,12,16-tetraenoate

> <PUBCHEM_IUPAC_CAS_NAME>
(6Z,9Z,12Z,16E)-15-hydroxyoctadeca-6,9,12,16-tetraenoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>Z</I>,9<I>Z</I>,12<I>Z</I>,16<I>E</I>)-15-hydroxyoctadeca-6,9,12,16-tetraenoate

> <PUBCHEM_IUPAC_NAME>
(6Z,9Z,12Z,16E)-15-hydroxyoctadeca-6,9,12,16-tetraenoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6Z,9Z,12Z,16E)-15-oxidanyloctadeca-6,9,12,16-tetraenoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6Z,9Z,12Z,16E)-15-hydroxyoctadeca-6,9,12,16-tetraenoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H28O3/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18(20)21/h2,4-7,10,12,14,17,19H,3,8-9,11,13,15-16H2,1H3,(H,20,21)/p-1/b6-4-,7-5-,12-10-,14-2+

> <PUBCHEM_IUPAC_INCHIKEY>
FWXXSEVULGRUJM-MGJPDENOSA-M

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
291.19601972

> <PUBCHEM_MOLECULAR_FORMULA>
C18H27O3-

> <PUBCHEM_MOLECULAR_WEIGHT>
291.4

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

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

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.19601972

> <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>
4

> <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>
12  1  3

$$$$