Mrv1572004261605152D          

 34 33  0  0  1  0            999 V2000
   -8.7651    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0506    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0506    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4783    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    2.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    1.5395    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
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  6  0  0  0
 24 20  2  0  0  0  0
 25 20  1  0  0  0  0
 26  6  1  0  0  0  0
 27  7  1  0  0  0  0
 28  9  1  0  0  0  0
 29 10  1  0  0  0  0
 30 15  1  0  0  0  0
 31 16  1  0  0  0  0
 32 17  1  0  0  0  0
 18 33  1  1  0  0  0
 19 34  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM035292

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/b9-7+,10-6+,16-15+/t17?,18-,19+/m0/s1

> <INCHI_KEY>
WPLPEZUSILBTGP-UNSMDLEKSA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.487

> <EXACT_MASS>
354.240624195

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.339120589506614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E,9E,11R,12S,14E)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
3.4125667266666655

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.607742863193021

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.676900471667817

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8712367806303405

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
103.22989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E,9E,11R,12S,14E)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Trioxilin A3

> <CAS>
68860-46-8

$$$$