25245226
  -OEChem-04162415032D

 55 54  0     1  0  0  0  0  0999 V2000
    6.8671   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0632    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1191    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 14  1  1  6  0  0  0
  2 55  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 18  2  0  0  0  0
  9 33  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 17  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 20  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  2  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 24  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  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
 19 50  1  0  0  0  0
 20 22  2  0  0  0  0
 20 51  1  0  0  0  0
 21 23  2  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25245226

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
402

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAADAAACBSggAICCAAAAACIACDSCAAAAAAgAAAICAEAAAgIBBIAAQAAEAAEwAAIgAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,8S,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8S,9E,11Z,14Z)-8-hydroperoxyeicosa-5,9,11,14-tetraenoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,8<I>S</I>,9<I>E</I>,11<I>Z</I>,14<I>Z</I>)-8-hydroperoxyicosa-5,9,11,14-tetraenoate

> <PUBCHEM_IUPAC_NAME>
(5Z,8S,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,8S,9E,11Z,14Z)-8-(dioxidanyl)icosa-5,9,11,14-tetraenoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8S,9E,11Z,14Z)-8-hydroperoxyeicosa-5,9,11,14-tetraenoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QQUFCXFFOZDXLA-VYOQERLCSA-M

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
335.22223447

> <PUBCHEM_MOLECULAR_FORMULA>
C20H31O4-

> <PUBCHEM_MOLECULAR_WEIGHT>
335.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CC=CC(CC=CCCCC(=O)[O-])OO

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

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.22223447

> <PUBCHEM_TOTAL_CHARGE>
-1

> <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>
14  1  6

$$$$