Mrv1652310011601102D          

 33 33  0  0  1  0            999 V2000
   -3.8447   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -1.3184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2724   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8559   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5691   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -0.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    0.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868   -4.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -0.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -0.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245   -2.6589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235   -2.3143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  6  0  0  0
 19 16  1  0  0  0  0
 20 17  1  6  0  0  0
 20 18  1  0  0  0  0
 17 21  1  6  0  0  0
 22 19  2  0  0  0  0
 23 19  1  0  0  0  0
 24 18  1  0  0  0  0
 24 20  1  0  0  0  0
 25  6  1  0  0  0  0
 26  7  1  0  0  0  0
 27  9  1  0  0  0  0
 28 11  1  0  0  0  0
 29 12  1  0  0  0  0
 30 14  1  0  0  0  0
 17 31  1  6  0  0  0
 18 32  1  1  0  0  0
 20 33  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0004690

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/b7-6-,12-9-,14-11-/t17-,18+,20-/m1/s1

> <INCHI_KEY>
DWNBPRRXEVJMPO-PNMSFAEXSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.472

> <EXACT_MASS>
336.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.93620920440746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
4.730177758999999

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.747890205027268

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840400463

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3464728245471864

> <JCHEM_POLAR_SURFACE_AREA>
70.06

> <JCHEM_REFRACTIVITY>
99.56579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.24e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004690

> <GENERIC_NAME>
Hepoxilin B3

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

$$$$