Mrv0541 02241200332D          

 23 23  0  0  0  0            999 V2000
    8.0298   -4.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4423   -4.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1568   -3.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818   -3.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2048   -4.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4423   -3.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3943   -3.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2193   -3.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6318   -3.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4568   -3.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8693   -4.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4568   -5.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8693   -5.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4568   -6.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6318   -6.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2193   -7.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3943   -7.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818   -6.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1568   -6.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7443   -7.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9193   -7.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5068   -8.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5068   -6.6816    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  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  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  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  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 21  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010212

> <DATABASE_NAME>
bmdb

> <SMILES>
CCC1OC1C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/b5-3-,8-6-,11-9-,14-12-

> <INCHI_KEY>
GPQVVJQEBXAKBJ-JPURVOHMSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.078098381332644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,8,11,14-tetraenoic acid

> <ALOGPS_LOGP>
5.80

> <JCHEM_LOGP>
5.287252249333332

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840932709

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204751930908745

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
99.47489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.39e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,8,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010212

> <GENERIC_NAME>
17,18-EpETE

$$$$