25063347
  -OEChem-05302104302D

 55 54  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
    2.5369   -3.2500    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
   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  3  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
    3.4030   -2.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 C   0  0  3  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   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    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
    4.2690   -3.2500    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
    7.7331   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2500    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
    5.1350   -2.7500    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
    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
   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
    3.4030   -3.3700    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
    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
    4.0135   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -1.1674    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
    4.2690   -3.8700    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
    7.1962    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.7869    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
    5.1350   -2.1300    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
    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
    2.0000   -2.9400    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
  1  8  1  0  0  0  0
  1 40  1  0  0  0  0
  2 11  1  0  0  0  0
  2 53  1  0  0  0  0
  3 12  1  0  0  0  0
  3 54  1  0  0  0  0
  4 13  1  0  0  0  0
  4 55  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  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
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 16  2  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 20  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 21  1  0  0  0  0
 16 41  1  0  0  0  0
 17 22  2  0  0  0  0
 17 42  1  0  0  0  0
 18 23  2  0  0  0  0
 18 43  1  0  0  0  0
 19 24  2  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 25  2  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25063347

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
488

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgIFBIAAQAAUAAEwAAIkAOIbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6Z,8E,10E,14Z,16E)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(6Z,8E,10E,14Z,16E)-5,12,18-trihydroxyeicosa-6,8,10,14,16-pentaenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>Z</I>,8<I>E</I>,10<I>E</I>,14<I>Z</I>,16<I>E</I>)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid

> <PUBCHEM_IUPAC_NAME>
(6Z,8E,10E,14Z,16E)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6Z,8E,10E,14Z,16E)-5,12,18-tris(oxidanyl)icosa-6,8,10,14,16-pentaenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6Z,8E,10E,14Z,16E)-5,12,18-trihydroxyeicosa-6,8,10,14,16-pentaenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-

> <PUBCHEM_IUPAC_INCHIKEY>
AOPOCGPBAIARAV-WEKRNNBPSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
350.20932405

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O5

> <PUBCHEM_MOLECULAR_WEIGHT>
350.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(/C=C/C=C\CC(/C=C/C=C/C=C\C(CCCC(=O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
98

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.20932405

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <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
11  2  3
12  3  3

$$$$
