Mrv0541 02231219582D          

 24 24  0  0  1  0            999 V2000
   22.4831  -19.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9106  -15.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0390  -17.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1961  -16.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4831  -18.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3095  -20.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3095  -20.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6252  -17.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0240  -21.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6252  -16.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7685  -18.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3396  -17.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5950  -19.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1661  -18.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0240  -22.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4515  -18.4965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.6265  -18.4965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9106  -16.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0541  -18.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3396  -18.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5950  -18.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8805  -18.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1976  -18.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9120  -18.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 16 14  1  1  0  0  0
 14 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  1  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004688

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1

> <INCHI_KEY>
SGTUOBURCVMACZ-CIQDQOFUSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.56639964571616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,9E)-8-hydroxy-10-[(2R,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl]deca-5,9-dienoic acid

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
4.574270298999999

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.834272608307948

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.676900472679155

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8712891629033512

> <JCHEM_POLAR_SURFACE_AREA>
70.06

> <JCHEM_REFRACTIVITY>
99.7198

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
HXA3 cpd

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004688

> <GENERIC_NAME>
Hepoxilin A3

> <SYNONYMS>
(5Z,9E)-8-hydroxy-10-{(2S,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,9-dienoate; (5Z,9E)-8-hydroxy-10-{(2S,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,9-dienoic acid; (5Z,9E,14Z)-(11S,12S)-11,12-Epoxy-8-hydroxyeicosa-5,9,14-trienoate; (5Z,9E,14Z)-(11S,12S)-11,12-Epoxy-8-hydroxyeicosa-5,9,14-trienoic acid; (5Z,9E,14Z)-(11S,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoate; (5Z,9E,14Z)-(11S,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic acid; 8-hydroxy-11,12-epoxyeicosa-5,9,14-trienoate; 8-hydroxy-11,12-epoxyeicosa-5,9,14-trienoic acid; 8-hydroxy-11S,12S-epoxy-5Z,14Z,9E-eicosatrienoate; 8-hydroxy-11S,12S-epoxy-5Z,14Z,9E-eicosatrienoic acid

$$$$