Mrv0541 02231219292D          

 24 23  0  0  0  0            999 V2000
   23.7947  -15.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0801  -17.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3671  -17.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6526  -15.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7947  -16.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0801  -17.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5091  -17.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2236  -16.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3657  -16.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9381  -17.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6512  -17.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0801  -12.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0801  -12.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3657  -13.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7947  -11.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9367  -16.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6526  -16.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9367  -15.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6512  -12.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7947  -10.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9367  -14.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2222  -15.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9367  -13.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2222  -14.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002343

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-

> <INCHI_KEY>
GFNYAPAJUNPMGH-QNEBEIHSSA-N

> <FORMULA>
C20H34O4

> <MOLECULAR_WEIGHT>
338.4816

> <EXACT_MASS>
338.245709576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.745583420625394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoic acid

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
4.487470333666667

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.874737378853279

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.44830665039082

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1488895018558605

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
101.86840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-DiHETrE

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002343

> <GENERIC_NAME>
5,6-DHET

> <SYNONYMS>
(+/-)5,6-DiHETrE; (8Z,11Z,14Z)-5,6-Dihydroxyeicosa-8,11,14-trienoate; (8Z,11Z,14Z)-5,6-Dihydroxyeicosa-8,11,14-trienoic acid; (8Z,11Z,14Z)-5,6-Dihydroxyicosa-8,11,14-trienoate; (8Z,11Z,14Z)-5,6-Dihydroxyicosa-8,11,14-trienoic acid; 5,6-Dhet; 5,6-DiHETrE; 5,6-dihydroxy-8Z,11Z,14Z-eicosatrienoate; 5,6-dihydroxy-8Z,11Z,14Z-eicosatrienoic acid

$$$$