Mrv1652305221921052D          

 27 27  0  0  1  0            999 V2000
   -4.7506   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0362   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -2.9684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6632   -2.2539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476   -3.1819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496   -1.4571    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
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  2  0  0  0  0
 11  8  1  0  0  0  0
  9 12  1  4  0  0  0
 10 13  1  4  0  0  0
 14 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 15 17  1  4  0  0  0
 18 13  1  6  0  0  0
 19 16  1  6  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
 25 17  1  0  0  0  0
 18 26  1  1  0  0  0
 19 27  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB023406

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/t17?,18-,19+/m0/s1

> <INCHI_KEY>
SGTUOBURCVMACZ-JLMCIHFGSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.18061639208601

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-10-[(2R,3S)-3-(oct-2-en-1-yl)oxiran-2-yl]deca-5,9-dienoic acid

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
4.574270298999999

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.834272608307948

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.676900472679155

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8712891629033512

> <JCHEM_POLAR_SURFACE_AREA>
70.06

> <JCHEM_REFRACTIVITY>
99.71979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-10-[(2R,3S)-3-(oct-2-en-1-yl)oxiran-2-yl]deca-5,9-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023406

> <GENERIC_NAME>
Hepoxilin A3

$$$$