Mrv1572004261616502D          

 31 31  0  0  0  0            999 V2000
   -0.2211    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    6.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    4.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474    3.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618    6.1579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    5.7454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    4.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    2.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    8.2204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    6.1579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  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  2  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24  3  1  0  0  0  0
 25  5  1  0  0  0  0
 26  6  1  0  0  0  0
 27  8  1  0  0  0  0
 28  9  1  0  0  0  0
 29 11  1  0  0  0  0
 30 12  1  0  0  0  0
 31 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM039495

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCC(O)=O)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CC1OC1CC

> <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-IXEYAUFLSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.457

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.98030237487365

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E,8E,11E,14E)-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>
99.4749

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.39e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
17,18-EpETE

> <CAS>
131339-23-6

$$$$