Mrv1572004261605202D          

 31 31  0  0  1  0            999 V2000
   -3.8151    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2967    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    4.2059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5823    4.2059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698    4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691    4.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836    3.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980    1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257    2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112    5.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292    3.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656    4.7893    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  1  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  6  0  0  0
 19 16  1  6  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  4  1  0  0  0  0
 25  6  1  0  0  0  0
 26  7  1  0  0  0  0
 27  9  1  0  0  0  0
 28 10  1  0  0  0  0
 29 13  1  0  0  0  0
 18 30  1  1  0  0  0
 19 31  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM035401

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCC(O)=O)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C[C@@]1([H])O[C@@]1([H])CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4+,9-7+,13-10+/t18-,19+/m0/s1

> <INCHI_KEY>
JBSCUHKPLGKXKH-JFWCGFLMSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.473

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.79289271058141

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E,8E,11E)-13-[(2R,3S)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoic acid

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.649173906

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840932639

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204825775212357

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
98.35829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E,8E,11E)-13-[(2R,3S)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
14R,15S-EpETrE

> <CAS>
98103-48-1

$$$$