Mrv0541 02241200322D          

 24 23  0  0  0  0            999 V2000
    9.4695   -3.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7550   -4.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1839   -4.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4695   -3.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7550   -5.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0405   -5.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3260   -5.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115   -5.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115   -6.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971   -6.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8970   -7.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115   -8.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115   -8.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3259   -9.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0404   -8.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7549   -9.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693   -8.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7548  -10.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1838   -9.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4694   -8.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8983   -8.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6128   -9.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6128  -10.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3272  -10.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010204

> <DATABASE_NAME>
bmdb

> <SMILES>
CC\C=C/CC(O)C(O)C\C=C/C\C=C/C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,12-3-,13-10-

> <INCHI_KEY>
BLWCDFIELVFRJY-QXBXTPPVSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.47435924021518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11Z,17Z)-14,15-dihydroxyicosa-5,8,11,17-tetraenoic acid

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
4.125548676999999

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.840475008725377

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8197718401081815

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1743023531818064

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
102.985

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,8Z,11Z,17Z)-14,15-dihydroxyicosa-5,8,11,17-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010204

> <GENERIC_NAME>
14,15-DiHETE

$$$$