Mrv0541 02231219582D          

 25 24  0  0  1  0            999 V2000
   25.0087  -18.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8653  -20.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1507  -18.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4363  -24.2910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0073  -24.2910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7232  -19.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4377  -18.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0087  -18.9284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.1522  -19.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8653  -19.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1507  -18.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8666  -18.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2942  -19.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5797  -18.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4363  -19.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5812  -19.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7218  -18.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0073  -19.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0073  -20.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0073  -21.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0073  -22.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2928  -20.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2928  -21.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7218  -23.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7218  -23.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004684

> <DATABASE_NAME>
bmdb

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

> <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-YZSNCDGGSA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.481

> <EXACT_MASS>
354.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.44904647963837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,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>
97.99000000000001

> <JCHEM_REFRACTIVITY>
103.2299

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004684

> <GENERIC_NAME>
11,12,15-THETA

> <SYNONYMS>
11,12,15-TriHETRE; 11,12,15-Trihydroxyicosatrienoate; 11,12,15-Trihydroxyicosatrienoic acid; 11,12,15S-trihydroxy-5Z,8Z,13E-eicosatrienoate; 11,12,15S-trihydroxy-5Z,8Z,13E-eicosatrienoic acid

$$$$