Mrv1572004261605142D          

 34 33  0  0  1  0            999 V2000
   -5.3842   12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697   11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697   10.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552   10.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    7.1743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8118    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    6.7618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2408    6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    9.6493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    7.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    5.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    7.5868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    6.3493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    6.3493    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  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  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
 15 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 17 21  1  1  0  0  0
 22 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 19  1  0  0  0  0
 20 25  1  1  0  0  0
 26  6  1  0  0  0  0
 27  7  1  0  0  0  0
 28  8  1  0  0  0  0
 29 11  1  0  0  0  0
 30 12  1  0  0  0  0
 31 15  1  0  0  0  0
 17 32  1  1  0  0  0
 33 18  1  0  0  0  0
 20 34  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM035289

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O5/c1-2-3-4-5-8-11-14-17(21)20(25)18(22)15-12-9-6-7-10-13-16-19(23)24/h6-8,11-12,15,17-18,20-22,25H,2-5,9-10,13-14,16H2,1H3,(H,23,24)/b7-6+,11-8+,15-12+/t17-,18?,20+/m1/s1

> <INCHI_KEY>
GOHNIXDAQODZKP-HHKQMCEMSA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.487

> <EXACT_MASS>
354.240624195

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
41.284016987690826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E,8E,11S,12R,14E)-10,11,12-trihydroxyicosa-5,8,14-trienoic acid

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
3.5684741866666663

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.025966849403066

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8197718378208565

> <JCHEM_PKA_STRONGEST_BASIC>
-3.210915777521702

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
103.07589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E,8E,11S,12R,14E)-10,11,12-trihydroxyicosa-5,8,14-trienoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Troxilin B3

$$$$