Mrv0541 02231218592D          

 24 23  0  0  1  0            999 V2000
   -0.2098    1.0678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0373    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288    2.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544    0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    1.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836    2.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751    1.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    1.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0045   -0.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562    0.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    1.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486   -1.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209   -1.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116   -1.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946   -1.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784   -1.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272   -1.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -1.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383   -1.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476   -1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -1.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000291

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C=C/[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-JGKLHWIESA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.53405647352225

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6E,8Z,11Z,14Z)-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>
66.75999999999999

> <JCHEM_REFRACTIVITY>
102.81970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-HpETE

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB01193

> <GENERIC_NAME>
5(S)-Hydroperoxyeicosatetraenoic acid

$$$$