Mrv0541 02231219282D          

 23 23  0  0  1  0            999 V2000
   17.1745   -2.9290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9054   -7.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1910   -8.5934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5870   -3.6435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7620   -3.6435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3016   -4.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0476   -4.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0161   -3.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7304   -4.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3332   -3.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4448   -3.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6187   -4.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1594   -4.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6187   -4.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9041   -5.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9041   -6.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6187   -6.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0476   -7.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7620   -7.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6187   -7.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3332   -7.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4766   -7.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1910   -7.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  5  7  1  1  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002283

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC[C@@H]1O[C@@H]1C\C=C/C\C=C/C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10-/t18-,19+/m0/s1

> <INCHI_KEY>
JBSCUHKPLGKXKH-LLZJRKGESA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.25480278369429

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z,8Z,11Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoic acid

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.649173906

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840932639

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204825775212357

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
98.35829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14R,15S-EpETrE

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002283

> <GENERIC_NAME>
14R,15S-EpETrE

> <SYNONYMS>
14(S),15(R)-EET; 14(S),15(R)-Epoxy-(5Z,8Z,11Z)-eicosatrienoate; 14(S),15(R)-Epoxy-(5Z,8Z,11Z)-eicosatrienoic acid; 14R,15S-epoxy-5Z,8Z,11Z-eicosatrienoate; 14R,15S-epoxy-5Z,8Z,11Z-eicosatrienoic acid

$$$$