5280876
  -OEChem-05012417392D

 54 53  0     1  0  0  0  0  0999 V2000
   11.5263    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1244    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 46  1  0  0  0  0
  2 17  1  0  0  0  0
  2 53  1  0  0  0  0
  3 17  2  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 12 17  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  2  0  0  0  0
 14 43  1  0  0  0  0
 15 19  2  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 50  1  0  0  0  0
 22 24  2  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280876

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
458

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIAKDSCAAAAAAgAAAICAEAAEgIFBIAAQAAUAAEgAAIkYOIbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S,6Z,8E,10E,14Z)-5-hydroxy-12-oxo-icosa-6,8,10,14-tetraenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5S,6Z,8E,10E,14Z)-5-hydroxy-12-oxoeicosa-6,8,10,14-tetraenoic acid

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

> <PUBCHEM_IUPAC_NAME>
(5S,6Z,8E,10E,14Z)-5-hydroxy-12-oxoicosa-6,8,10,14-tetraenoic acid

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S,6Z,8E,10E,14Z)-5-hydroxy-12-keto-eicosa-6,8,10,14-tetraenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SJVWVCVZWMJXOK-NOJHDUNKSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
334.21440943

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

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

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

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.21440943

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
11  1  6

$$$$