Mrv0541 02231220202D          

 23 22  0  0  1  0            999 V2000
   14.9543  -10.8804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2398  -17.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9543  -15.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9543  -10.0554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6687   -9.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3832  -10.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8109  -14.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8109  -13.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0977   -9.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5254  -15.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0964  -13.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8121  -10.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5254  -15.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0964  -12.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0964  -10.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5267   -9.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2398  -16.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3820  -12.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3820  -11.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2398   -9.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0964  -10.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5254  -10.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8109   -9.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  6  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005045

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+/t19-/m0/s1

> <INCHI_KEY>
IUKXMNDGTWTNTP-OAHXIXLCSA-N

> <FORMULA>
C20H34O3

> <MOLECULAR_WEIGHT>
322.4822

> <EXACT_MASS>
322.250794954

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.47234114359038

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8Z,11Z,13E,15S)-15-hydroxyicosa-8,11,13-trienoic acid

> <ALOGPS_LOGP>
6.20

> <JCHEM_LOGP>
5.718281400666667

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.795677863984817

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885823836012873

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5759706522580879

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
100.3529

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-deoxy-L-sorbose

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005045

> <GENERIC_NAME>
15(S)-Hydroxyeicosatrienoic acid

> <SYNONYMS>
15(S)-hydroxyeicosatrienoate; 15(S)-hydroxyeicosatrienoic acid; 15-hydroxy-(8Z,11Z,13E)-eicosatrienoate; 15-hydroxy-(8Z,11Z,13E)-eicosatrienoic acid; 15-hydroxy-cis,cis,trans-8,11,13-eicosatrienoate; 15-hydroxy-cis,cis,trans-8,11,13-eicosatrienoic acid; 15-hydroxyeicosatrienoic acid ; 15S-HETrE; 15S-hydroxy-8Z,11Z,13E-eicosatrienoate; 15S-hydroxy-8Z,11Z,13E-eicosatrienoic acid

$$$$