5280915
  -OEChem-04252400262D

 57 56  0     1  0  0  0  0  0999 V2000
   11.5263    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1244    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9904    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    3.3800    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
   13.7258    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5464    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1664    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 40  1  0  0  0  0
 10  2  1  6  0  0  0
  2 46  1  0  0  0  0
 16  3  1  1  0  0  0
  3 52  1  0  0  0  0
  4 21  1  0  0  0  0
  4 57  1  0  0  0  0
  5 21  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 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 18  2  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 19 22  2  0  0  0  0
 19 50  1  0  0  0  0
 20 23  2  0  0  0  0
 20 51  1  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  2  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280915

> <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>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgJFBIAAQAAUAAEwAAJkAOI7KRAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyeicosa-6,8,10,12-tetraenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>S</I>,6<I>E</I>,8<I>Z</I>,10<I>E</I>,12<I>E</I>,14<I>R</I>,15<I>S</I>)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoic acid

> <PUBCHEM_IUPAC_NAME>
(5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5S,6E,8Z,10E,12E,14R,15S)-5,14,15-tris(oxidanyl)icosa-6,8,10,12-tetraenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyeicosa-6,8,10,12-tetraenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12-17(21)13-11-16-20(24)25/h4-7,9-10,12,15,17-19,21-23H,2-3,8,11,13-14,16H2,1H3,(H,24,25)/b6-4-,7-5+,12-9+,15-10+/t17-,18+,19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UXVRTOKOJOMENI-WLPVFMORSA-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(C=CC=CC=CC=CC(CCCC(=O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@@H]([C@@H](/C=C/C=C/C=C\C=C\[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>
8  1  5
10  2  6
16  3  5

$$$$