Mrv0541 02231219292D          

 24 23  0  0  0  0            999 V2000
   25.8847  -12.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1701  -14.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4571  -17.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1716  -15.8226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8847  -13.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1701  -13.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5991  -13.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4557  -13.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0267  -10.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7412   -9.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3136  -13.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7412  -13.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0267  -10.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0281  -14.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7412   -8.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0281  -13.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7426  -14.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0267  -13.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0267  -12.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3122  -11.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3122  -12.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7426  -15.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4557   -8.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4571  -16.2351    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 24  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 18  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 23  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002311

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
DCJBINATHQHPKO-TYAUOURKSA-N

> <FORMULA>
C20H34O4

> <MOLECULAR_WEIGHT>
338.4816

> <EXACT_MASS>
338.245709576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.17499353943075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,11Z,14Z)-8,9-dihydroxyicosa-5,11,14-trienoic acid

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
4.487470333666667

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.840474909710785

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.363630032162088

> <JCHEM_PKA_STRONGEST_BASIC>
-3.174302440732254

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
101.86840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,9-DiHETrE

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002311

> <GENERIC_NAME>
8,9-DiHETrE

> <SYNONYMS>
(+/-)8,9-Dihetre; (5Z,11Z,14Z)-8,9-Dihydroxyeicosa-5,11,14-trienoate; (5Z,11Z,14Z)-8,9-Dihydroxyeicosa-5,11,14-trienoic acid; (5Z,11Z,14Z)-8,9-Dihydroxyicosa-5,11,14-trienoate; (5Z,11Z,14Z)-8,9-Dihydroxyicosa-5,11,14-trienoic acid; 8,9-DHET; 8,9-dihydroxy-5Z,11Z,14Z-eicosatrienoate; 8,9-dihydroxy-5Z,11Z,14Z-eicosatrienoic acid; 8,9-dihydroxyeicosatrienoic acid

$$$$