Mrv1572004261605182D          

 29 29  0  0  0  0            999 V2000
   -7.7487   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0342   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.8414    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  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.3020    0.0000 C   0  0  0  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
   -4.1763   -3.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -5.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -3.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -3.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.0789    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  1  0  0  0  0
 13 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  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
 25  7  1  0  0  0  0
 26  9  1  0  0  0  0
 27 10  1  0  0  0  0
 28 12  1  0  0  0  0
 29 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM035361

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CC1OC1CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6+,10-9+,13-12+

> <INCHI_KEY>
VBQNSZQZRAGRIX-YHTMAJSVSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.473

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.71003923474291

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.25

> <JCHEM_LOGP>
5.649173906

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.460852069848037

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204827269090037

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
98.35829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
5,6-Epoxy-8,11,14-eicosatrienoic acid

> <CAS>
81246-84-6

$$$$