Mrv1652310011600542D          

 31 30  0  0  0  0            999 V2000
    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862   -4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 24  4  1  0  0  0  0
 25  6  1  0  0  0  0
 26  8  1  0  0  0  0
 27 10  1  0  0  0  0
 28 12  1  0  0  0  0
 29 14  1  0  0  0  0
 30 16  1  0  0  0  0
 31 18  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002344

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCCCCCCCCO)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h4,6,8,10,12,14,16,18,21H,1-3,5,7,9,11,13,15,17,19H2,(H,22,23)/b6-4+,10-8+,14-12+,18-16+

> <INCHI_KEY>
OFOHMBHZMFNVJA-DHIOLEBQSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.473

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
41.64728013316254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-20-hydroxyicosa-2,4,6,8-tetraenoic acid

> <ALOGPS_LOGP>
6.53

> <JCHEM_LOGP>
5.5102373406666665

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.84394282199214

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.813522101948609

> <JCHEM_PKA_STRONGEST_BASIC>
-1.992259477581444

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.85939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxyeicosatetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002344

> <GENERIC_NAME>
Hydroxyeicosatetraenoic acid

> <SYNONYMS>
hydroxy-Eicosatetraenoate; hydroxy-Eicosatetraenoic acid

$$$$