Mrv1652305221921052D          

 24 24  0  0  0  0            999 V2000
   -3.1006    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2967    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842    4.7289    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
  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  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 10 12  1  4  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  4  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 21 17  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023409

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCC1OC1C=CC(O)CC=CCC=CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-9-13-18-19(24-18)16-15-17(21)12-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)

> <INCHI_KEY>
WLMZMBKVRPUYIG-UHFFFAOYSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.619221846234275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
4.574270298999999

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.834261778287807

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.81977184086534

> <JCHEM_PKA_STRONGEST_BASIC>
-2.871293898195285

> <JCHEM_POLAR_SURFACE_AREA>
70.06

> <JCHEM_REFRACTIVITY>
99.71979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023409

> <GENERIC_NAME>
11H-14,15-EETA

$$$$