Mrv0541 02231219552D          

 24 23  0  0  1  0            999 V2000
   25.7958  -10.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5102  -10.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7958  -15.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5102  -13.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7958   -9.4391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5102   -9.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2247   -9.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9392   -9.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0812  -13.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6537   -9.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0812  -13.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3668  -12.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9378  -11.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9378  -10.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3682   -9.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7958  -14.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6523  -13.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9378  -12.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2233  -11.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2233  -10.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0812   -9.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9378   -9.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3668   -9.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6523   -9.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  5  1  1  6  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
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 14 22  1  0  0  0  0
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 19 20  2  0  0  0  0
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 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004244

> <DATABASE_NAME>
bmdb

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

> <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-VAEKSGALSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.422233971583424

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z,8Z,11Z,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>
66.75999999999999

> <JCHEM_REFRACTIVITY>
102.81970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15(S)-hpete

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004244

> <GENERIC_NAME>
15(S)-HPETE

> <SYNONYMS>
(5Z,8Z,11Z,13E)-(15S)-15-Hydroperoxyicosa-5,8,11,13-tetraenoate; (5Z,8Z,11Z,13E)-(15S)-15-Hydroperoxyicosa-5,8,11,13-tetraenoic acid; 15-Hydroperoxyeicosatetraenoate; 15-Hydroperoxyeicosatetraenoic acid; 15-Hydroperoxyicosatetraenoate; 15-Hydroperoxyicosatetraenoic acid; 15S-hydroperoxyeicosatetraenoate; 15S-hydroperoxyeicosatetraenoic acid

$$$$