5280914
  -OEChem-05302104262D

 57 56  0     1  0  0  0  0  0999 V2000
    6.8671   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7953    0.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5273    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4492    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0507    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8733    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2719    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7394    1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1379    2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3153    3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9167    3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7033    3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9303    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0833    4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  1 48  1  0  0  0  0
 12  2  1  6  0  0  0
  2 49  1  0  0  0  0
 13  3  1  1  0  0  0
  3 50  1  0  0  0  0
  4 19  1  0  0  0  0
  4 57  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 15  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 13 18  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 19  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  2  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 21  2  0  0  0  0
 18 47  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 21 23  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  2  0  0  0  0
 22 53  1  0  0  0  0
 23 25  2  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280914

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
451

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgJFBIAAQAAUAAEwAAJkAOI7CTAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyeicosa-7,9,11,13-tetraenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>S</I>,6<I>R</I>,7<I>E</I>,9<I>E</I>,11<I>Z</I>,13<I>E</I>,15<I>S</I>)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid

> <PUBCHEM_IUPAC_NAME>
(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-tris(oxidanyl)icosa-7,9,11,13-tetraenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyeicosa-7,9,11,13-tetraenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IXAQOQZEOGMIQS-SSQFXEBMSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
352.22497412

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O5

> <PUBCHEM_MOLECULAR_WEIGHT>
352.5

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

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

> <PUBCHEM_CACTVS_TPSA>
98

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.22497412

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
6  1  5
12  2  6
13  3  5

$$$$
