Mrv0541 02231219272D          

 24 23  0  0  0  0            999 V2000
   27.9588  -18.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2442  -20.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9588  -13.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6732  -14.3087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9588  -18.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6732  -19.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3877  -18.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2442  -19.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1022  -19.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5298  -18.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8167  -18.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8153  -19.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5312  -19.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1008  -18.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1008  -18.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3863  -17.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2442  -15.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5298  -15.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1008  -16.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3863  -16.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2442  -14.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8153  -15.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1008  -15.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9588  -13.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  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
  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002265

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10-

> <INCHI_KEY>
SYAWGTIVOGUZMM-ILYOTBPNSA-N

> <FORMULA>
C20H34O4

> <MOLECULAR_WEIGHT>
338.4816

> <EXACT_MASS>
338.245709576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.75268244515042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
4.487470333666667

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.874410364003634

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840139306

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1485196158174507

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
101.8684

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14,15-DiHETrE

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002265

> <GENERIC_NAME>
14,15-DiHETrE

> <SYNONYMS>
(+/-)14,15-DiHETrE; (5Z,8Z,11Z)-14,15-Dihydroxyeicosa-5,8,11-trienoate; (5Z,8Z,11Z)-14,15-Dihydroxyeicosa-5,8,11-trienoic acid; (5Z,8Z,11Z)-14,15-Dihydroxyicosa-5,8,11-trienoate; (5Z,8Z,11Z)-14,15-Dihydroxyicosa-5,8,11-trienoic acid; 14,15-DHET; 14,15-dihydroxy-5Z,8Z,11Z-eicosatrienoate; 14,15-dihydroxy-5Z,8Z,11Z-eicosatrienoic acid; 14,15-dihydroxyeicosatrienoic acid

$$$$