Mrv1572004261606192D          

 33 33  0  0  1  0            999 V2000
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9362    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2217    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6506    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5072    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3651    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5072    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0796    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7927    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7940    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0783    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5085    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2230    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5085    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9362    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6506    0.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7927    0.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2217    2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243    1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8647    2.9403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6699    1.5600    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  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  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
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 17 21  1  1  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  4  1  0  0  0  0
 26  6  1  0  0  0  0
 27  7  1  0  0  0  0
 28 10  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 17 31  1  1  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM035847

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCC(O)=O)=C(\[H])C\C([H])=C(/[H])CC1([H])OC1([H])C(\[H])=C(/[H])[C@@]([H])(O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-9-12-17(21)15-16-19-18(24-19)13-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/b6-4+,10-7+,16-15+/t17-,18?,19?/m0/s1

> <INCHI_KEY>
GELFSVXLSDZDHE-WAMLHREESA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.472

> <EXACT_MASS>
336.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.27037914932792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E,8E)-10-{3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
4.574270298999999

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.889240084824817

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840868329

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8472463869138123

> <JCHEM_POLAR_SURFACE_AREA>
70.06

> <JCHEM_REFRACTIVITY>
99.71979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E,8E)-10-{3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
15H-11,12-EETA

> <CAS>
877878-78-9

$$$$