Mrv0541 02231219262D          

 23 23  0  0  0  0            999 V2000
   17.0095   -2.9290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9944   -7.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7089   -6.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4220   -3.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5970   -3.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1366   -4.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8826   -4.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8511   -3.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1682   -3.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5654   -4.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4537   -4.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5654   -4.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4537   -4.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2798   -5.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4537   -7.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7391   -5.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4537   -6.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1682   -7.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2798   -6.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7391   -6.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1682   -8.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8826   -9.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9944   -6.5310    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  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002232

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
DBWQSCSXHFNTMO-TYAUOURKSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.54958923105813

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-7-{3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoic acid

> <ALOGPS_LOGP>
6.25

> <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>
4.460725440501144

> <JCHEM_PKA_STRONGEST_BASIC>
-4.207091544372091

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
98.35829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,9-epoxyeicosatrienoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002232

> <GENERIC_NAME>
8,9-Epoxyeicosatrienoic acid

> <SYNONYMS>
(+/-)8,9-EpETrE; (5Z,11Z,14Z)-8,9-Epoxyeicosa-5,11,14-trienoate; (5Z,11Z,14Z)-8,9-Epoxyeicosa-5,11,14-trienoic acid; (5Z,11Z,14Z)-8,9-Epoxyicosa-5,11,14-trienoate; (5Z,11Z,14Z)-8,9-Epoxyicosa-5,11,14-trienoic acid; 8,9-Eet; 8,9-epoxy-5Z,11Z,14Z-eicosatrienoate; 8,9-epoxy-5Z,11Z,14Z-eicosatrienoic acid; 8,9-Epoxyeicosatrienoate; 8,9-Epoxyeicosatrienoic acid

$$$$