Mrv0541 02241200322D          

 23 23  0  0  0  0            999 V2000
   10.5984   -7.4765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8839   -7.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8839   -6.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5984   -5.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5984   -5.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3129   -4.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3129   -3.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1695   -7.4765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5984   -3.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5984   -2.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8839   -2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1695   -2.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4550   -2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7405   -2.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7405   -3.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0261   -3.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6136   -4.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011   -3.7640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6136   -5.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8991   -5.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8991   -6.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6136   -6.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6136   -7.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010205

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,12-3-,13-10-

> <INCHI_KEY>
RGZIXZYRGZWDMI-QXBXTPPVSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.52263895835014

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11Z)-13-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}trideca-5,8,11-trienoic acid

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
5.287252249333332

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840930504

> <JCHEM_PKA_STRONGEST_BASIC>
-4.207091543676285

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
99.4749

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,8Z,11Z)-13-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}trideca-5,8,11-trienoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010205

> <GENERIC_NAME>
14,15-EpETE

$$$$