Mrv0541 02231219582D          

 24 23  0  0  1  0            999 V2000
   22.9114  -18.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6259  -18.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6259  -24.9048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0548  -24.9048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3389  -18.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3389  -17.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6244  -17.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0535  -18.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6244  -16.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0535  -19.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9114  -19.5422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.6259  -19.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0548  -23.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0548  -22.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7679  -19.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3403  -23.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1968  -19.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0548  -20.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3403  -19.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7693  -22.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4824  -19.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0548  -19.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7693  -21.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3403  -24.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 11  1  1  6  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  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 24  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004696

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b9-6-,10-7-,14-11-,16-13+/t19-/m0/s1

> <INCHI_KEY>
PCGWZQXAGFGRTQ-WXMXURGXSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.812809907322915

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z,8Z,11R,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
5.805695121333333

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.711074250611318

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771784794491

> <JCHEM_PKA_STRONGEST_BASIC>
-4.237376147180989

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
102.8197

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11R-HpETE

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004696

> <GENERIC_NAME>
11(R)-HPETE

> <SYNONYMS>
11R-HpETE; 11R-hydroperoxy-5Z,8Z,12E,14Z-eicosatetraenoate; 11R-hydroperoxy-5Z,8Z,12E,14Z-eicosatetraenoic acid

$$$$