Mrv1572004261616482D          

 29 28  0  0  0  0            999 V2000
   -4.1467    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    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
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -0.3316    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
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -1.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -1.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.3184    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
    0.8546   -1.1566    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  1  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  2  0  0  0  0
 20 14  1  0  0  0  0
 21 17  1  0  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  7  1  0  0  0  0
 27 10  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM039481

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCC(O)=O)=C(\[H])C\C(O)=C(/O)\C(\[H])=C(/[H])C(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/h7,10,15-17,21-23H,2-6,8-9,11-14H2,1H3,(H,24,25)/b10-7+,16-15+,19-18+

> <INCHI_KEY>
PBCZCSXKHMNACJ-KUJAHNJBSA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.487

> <EXACT_MASS>
354.240624195

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
41.95290029221995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
4.220680142666667

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.095837524308747

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885796907694836

> <JCHEM_PKA_STRONGEST_BASIC>
-2.858336397441829

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
104.29149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
11,12,15-TriHETRE

$$$$