Mrv0541 02241200332D          

 21 21  0  0  0  0            999 V2000
   17.1395  -14.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1394  -13.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8539  -13.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8539  -12.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1394  -11.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132  -10.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1394  -11.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0277  -11.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5987  -11.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4250  -10.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7421  -10.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8843  -10.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7106  -11.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4566  -11.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1698  -11.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9961  -10.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1711  -10.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4554  -10.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7409  -11.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4554   -9.8115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5836   -9.9220    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  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 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010220

> <DATABASE_NAME>
bmdb

> <SMILES>
CC\C=C/C\C=C/CC1OC1CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h3-4,7,10,16-17H,2,5-6,8-9,11-15H2,1H3,(H,19,20)/b4-3-,10-7-

> <INCHI_KEY>
JTEGNNHWOIJBJZ-ZJSQCTGTSA-N

> <FORMULA>
C18H30O3

> <MOLECULAR_WEIGHT>
294.429

> <EXACT_MASS>
294.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.157711329319966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-{3-[(2Z,5Z)-octa-2,5-dien-1-yl]oxiran-2-yl}octanoic acid

> <ALOGPS_LOGP>
5.73

> <JCHEM_LOGP>
5.121958232666666

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615325352098631

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204825775766038

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
88.0397

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-{3-[(2Z,5Z)-octa-2,5-dien-1-yl]oxiran-2-yl}octanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010220

> <GENERIC_NAME>
9(10)-EpODE

$$$$