Mrv0541 02241200322D          

 24 23  0  0  0  0            999 V2000
    7.7138   -6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9994   -6.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2849   -6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704   -6.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7138   -5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704   -7.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559   -8.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559   -8.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704   -9.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704  -10.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2848  -10.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993  -10.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7138  -10.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4283  -10.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7138  -11.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1428  -10.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4283   -9.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8572  -10.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9994   -5.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9994   -4.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2849   -3.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2849   -3.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704   -2.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9994   -2.6538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  2  0  0  0  0
  6  4  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  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19  5  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010211

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-9,11-12,14,18-19,21-22H,2,4,7,10,13,15-17H2,1H3,(H,23,24)/b5-3-,8-6-,11-9-,14-12-

> <INCHI_KEY>
XYDVGNAQQFWZEF-JPURVOHMSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.12546078927414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11Z,14Z)-17,18-dihydroxyicosa-5,8,11,14-tetraenoic acid

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.125548676999999

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.878908014214755

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840143251

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1445740165922

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
102.98499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,8Z,11Z,14Z)-17,18-dihydroxyicosa-5,8,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010211

> <GENERIC_NAME>
17,18-DiHETE

$$$$