6438938
  -OEChem-04252401352D

 50 49  0     1  0  0  0  0  0999 V2000
   11.1972    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7953    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6613    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0643    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 37  1  0  0  0  0
 13  2  1  6  0  0  0
  2 48  1  0  0  0  0
  3 14  1  0  0  0  0
  3 49  1  0  0  0  0
  4 14  2  0  0  0  0
  5 24  1  0  0  0  0
  5 50  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 16  2  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 18  1  0  0  0  0
 13 35  1  0  0  0  0
 15 19  2  0  0  0  0
 15 36  1  0  0  0  0
 16 21  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  2  0  0  0  0
 18 42  1  0  0  0  0
 19 41  1  0  0  0  0
 20 24  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6438938

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
476

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgCIACDSCAAAAAAgAAAICAEAAAgIFBIAAQAAUAAEwAAIkAOIbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4Z,7R,8E,10E,12Z,14S)-7,14-dihydroxyoctadeca-4,8,10,12-tetraenedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z,7R,8E,10E,12Z,14S)-7,14-dihydroxyoctadeca-4,8,10,12-tetraenedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>Z</I>,7<I>R</I>,8<I>E</I>,10<I>E</I>,12<I>Z</I>,14<I>S</I>)-7,14-dihydroxyoctadeca-4,8,10,12-tetraenedioic acid

> <PUBCHEM_IUPAC_NAME>
(4Z,7R,8E,10E,12Z,14S)-7,14-dihydroxyoctadeca-4,8,10,12-tetraenedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4Z,7R,8E,10E,12Z,14S)-7,14-bis(oxidanyl)octadeca-4,8,10,12-tetraenedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z,7R,8E,10E,12Z,14S)-7,14-dihydroxyoctadeca-4,8,10,12-tetraenedioic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H26O6/c19-15(11-6-3-7-13-17(21)22)9-4-1-2-5-10-16(20)12-8-14-18(23)24/h1-6,9-10,15-16,19-20H,7-8,11-14H2,(H,21,22)(H,23,24)/b2-1+,6-3-,9-4+,10-5-/t15-,16+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XWRIIHRGMKHPHN-USRRKILKSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
338.17293854

> <PUBCHEM_MOLECULAR_FORMULA>
C18H26O6

> <PUBCHEM_MOLECULAR_WEIGHT>
338.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(C=CC=CC=CC(CC=CCCC(=O)O)O)O)CC(=O)O

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

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.17293854

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
9  1  6
13  2  6

$$$$