Mrv1572004261605362D          

 34 33  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1921    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9065    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6210    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9065    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    3.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    2.2539    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
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  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
 17 21  1  6  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  2  0  0  0  0
 25 20  1  0  0  0  0
 26  4  1  0  0  0  0
 27  6  1  0  0  0  0
 28  7  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
 17 32  1  6  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM035701

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O5/c1-2-3-9-12-17(21)15-16-19(23)18(22)13-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/b6-4+,10-7+,16-15+/t17-,18?,19?/m0/s1

> <INCHI_KEY>
PRMWQIVYOYCJQC-WAMLHREESA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.487

> <EXACT_MASS>
354.240624195

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
40.58680308033012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E,8E,13E,15S)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
3.4125667266666655

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.610888110773573

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771839819723

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8471940047391477

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
103.22989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E,8E,13E,15S)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
11,12,15-THETA

$$$$