Mrv0541 02231219582D          
 
 24 23  0  0  1  0            999 V2000
   15.0024  -14.1048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8233  -14.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2888  -14.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5369  -14.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5793  -14.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2505  -14.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7544  -14.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0714  -14.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0490  -14.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7849  -14.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312  -14.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4944  -14.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6176  -14.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3194  -14.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9081  -14.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0329  -13.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1946  -14.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9081  -13.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7425  -14.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4561  -13.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1656  -14.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8792  -13.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7914  -13.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0056  -13.0053    0.0000 O   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
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  1 23  1  6  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004699

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
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)/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1

> <INCHI_KEY>
QQUFCXFFOZDXLA-VYOQERLCSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.52600864818525

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z,8S,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
5.805695121333333

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.71107422095279

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.390349853072395

> <JCHEM_PKA_STRONGEST_BASIC>
-4.237376144832223

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
102.81969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8S-HpETE

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004699

> <GENERIC_NAME>
8(S)-HPETE

> <SYNONYMS>
8-peroxy-5Z,9E,11Z,14Z-eicosatetraenoate⇥; 8-peroxy-5Z,9E,11Z,14Z-eicosatetraenoic acid⇥⇥⇥; 8S-HpETE; 8S-hydoperoxy-5Z,9E,11Z,14Z-eicosatetraenoate; 8S-hydoperoxy-5Z,9E,11Z,14Z-eicosatetraenoic acid

$$$$