Mrv0541 02251208062D          

 23 22  0  0  1  0            999 V2000
    8.3094  -10.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3094  -11.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5950  -11.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5950  -12.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3094  -12.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3094  -13.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0239  -14.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7384  -13.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4529  -14.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1674  -13.7499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1674  -12.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8818  -14.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8818  -14.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5963  -15.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3108  -14.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0252  -15.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7398  -14.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7398  -14.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4542  -13.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4542  -12.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1687  -12.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8832  -12.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1687  -11.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040937

> <DATABASE_NAME>
chemdb

> <SMILES>
CC\C=C/C\C=C/C=C/[C@H](O)C\C=C/C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,9-6-,10-7-,14-11-,16-13+/t19-/m0/s1

> <INCHI_KEY>
IDEHSDHMEMMYIR-DJWFCICMSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.57167495434685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11R,12E,14Z,17Z)-11-hydroxyicosa-5,8,12,14,17-pentaenoic acid

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
4.994438087333332

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.720819929173768

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819772002441711

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6087135248988464

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
102.5861

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11R-hepe

> <JCHEM_VEBER_RULE>
0

> <NAME>
11R-HEPE

$$$$