Mrv0541 02241200542D          

 23 23  0  0  0  0            999 V2000
   17.8503  -11.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8323  -10.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1091  -10.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0911   -9.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3678   -8.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2393   -8.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9447   -7.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2573   -9.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3499   -8.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9267   -6.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5520   -9.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6266   -7.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6320   -6.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5700  -10.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6086   -6.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3553   -6.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8646  -10.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8854   -6.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0606   -6.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8826  -11.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6059  -11.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1773  -11.9960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574   -5.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010409

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC\C=C\CC1OC1C\C=C/C\C=C\CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6+,12-9+,13-10-

> <INCHI_KEY>
DXOYQVHGIODESM-IQCOFVSKSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.89903537670145

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E,8Z)-10-{3-[(2E)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic 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>
4.819771840930504

> <JCHEM_PKA_STRONGEST_BASIC>
-4.207091543707248

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
98.35829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.27e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010409

> <GENERIC_NAME>
11,12-EpETrE

$$$$