Mrv1652305221920542D          

 33 33  0  0  1  0            999 V2000
   -7.0342   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5230   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -4.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -6.7914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -4.3164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -4.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -3.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -3.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -1.2300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095    0.4949    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
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  6  0  0  0
 19 16  1  1  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  6  1  0  0  0  0
  7 25  1  4  0  0  0
 26  9  1  0  0  0  0
 10 27  1  4  0  0  0
 28 11  1  0  0  0  0
 29 12  1  0  0  0  0
 30 13  1  0  0  0  0
 31 15  1  0  0  0  0
 18 32  1  1  0  0  0
 19 33  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022561

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/b7-6?,10-9?,12-11+,15-13+/t18-,19-/m0/s1

> <INCHI_KEY>
UFPQIRYSPUYQHK-VRKJBCFNSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.92668875961879

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2S,3S)-3-[(1E,3E)-tetradeca-1,3,5,8-tetraen-1-yl]oxiran-2-yl]butanoic acid

> <ALOGPS_LOGP>
6.04

> <JCHEM_LOGP>
5.443159709333332

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.491353902247408

> <JCHEM_PKA_STRONGEST_BASIC>
-4.232525567236229

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
99.32089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S,3S)-3-[(1E,3E)-tetradeca-1,3,5,8-tetraen-1-yl]oxiran-2-yl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022561

> <GENERIC_NAME>
Leukotriene A4

$$$$