Mrv1572004261605342D          

 33 32  0  0  1  0            999 V2000
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 19 24  1  6  0  0  0
 24 23  1  0  0  0  0
 25  4  1  0  0  0  0
 26  5  1  0  0  0  0
 27  8  1  0  0  0  0
 28  9  1  0  0  0  0
 29 10  1  0  0  0  0
 30 11  1  0  0  0  0
 31 14  1  0  0  0  0
 32 17  1  0  0  0  0
 19 33  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM035662

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/b5-4+,10-8+,11-9+,17-14+/t19-/m0/s1

> <INCHI_KEY>
BFWYTORDSFIVKP-IXNHTQMRSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.472

> <EXACT_MASS>
336.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.64879701822046

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E,8E,11E,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
5.805695121333333

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.712374063193028

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771784961381

> <JCHEM_PKA_STRONGEST_BASIC>
-4.236807609084836

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
102.81969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E,8E,11E,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
15(S)-HPETE

> <CAS>
70981-96-3

$$$$