Mrv1572004261616492D          

 31 31  0  0  0  0            999 V2000
    0.7145   11.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   11.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   11.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    8.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   10.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    9.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    9.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   10.2533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    5.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    7.0638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    6.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    4.5888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    8.3013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   12.3158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    7.8888    0.0000 H   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
  5  4  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  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  2  0  0  0  0
 13 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  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  4  1  0  0  0  0
 26  6  1  0  0  0  0
 27  7  1  0  0  0  0
 28  9  1  0  0  0  0
 29 10  1  0  0  0  0
 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM039488

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])CC1OC1C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/b6-4+,9-7+,12-3+,13-10+

> <INCHI_KEY>
RGZIXZYRGZWDMI-KTAZGHBQSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.457

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.36759961152678

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E,8E,11E)-13-{3-[(2E)-pent-2-en-1-yl]oxiran-2-yl}trideca-5,8,11-trienoic acid

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
5.287252249333332

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840930504

> <JCHEM_PKA_STRONGEST_BASIC>
-4.207091543676285

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
99.47489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E,8E,11E)-13-{3-[(2E)-pent-2-en-1-yl]oxiran-2-yl}trideca-5,8,11-trienoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
14,15-EpETE

$$$$