Mrv1652305221920582D          

 25 25  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
   -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
  6  8  1  4  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
  9 11  1  4  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
 13 16  1  4  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
 18 24  1  1  0  0  0
 19 25  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB022946

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(CCCCC)O[C@]1([H])CC=CCC=CCC=CCCCC(O)=O

> <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)/t18-,19+/m0/s1

> <INCHI_KEY>
JBSCUHKPLGKXKH-RBUKOAKNSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.7928927105814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022946

> <GENERIC_NAME>
14R,15S-EpETrE

$$$$