Mrv1572004261605062D          

 33 32  0  0  1  0            999 V2000
   -6.3197    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    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
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  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  1  0  0  0
 24 23  1  0  0  0  0
 25  6  1  0  0  0  0
 26  7  1  0  0  0  0
 27  9  1  0  0  0  0
 28 10  1  0  0  0  0
 29 12  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  1  0  0  0  0
 32 16  1  0  0  0  0
 19 33  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM035112

> <DATABASE_NAME>
chemdb

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

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

> <INCHI_KEY>
JNUUNUQHXIOFDA-HJNFCQDVSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.472

> <EXACT_MASS>
336.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.980498174761365

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6E,8E,11E,14E)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid

> <ALOGPS_LOGP>
5.92

> <JCHEM_LOGP>
5.805695121333333

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.712375181179874

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3904738868948

> <JCHEM_PKA_STRONGEST_BASIC>
-4.236807969194996

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
102.81969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6E,8E,11E,14E)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
5(S)-Hydroperoxyeicosatetraenoic acid

> <CAS>
71774-08-8

$$$$