Mrv0541 02241200332D          

 24 23  0  0  1  0            999 V2000
   16.6077  -10.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6077   -9.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8932   -9.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4949   -4.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7805   -4.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4949   -3.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7805   -5.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2094   -2.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8932   -8.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4949   -5.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9239   -3.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7817   -3.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1788   -7.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4949   -6.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6383   -2.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0672   -2.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4962   -2.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2094   -7.0557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3528   -3.3432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2107   -3.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9239   -6.6432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3528   -4.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9252   -2.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2107   -4.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  1  0  0  0
 19 22  1  6  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010216

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1

> <INCHI_KEY>
UXGXCGPWGSUMNI-BVHTXILBSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.52118177102049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoic acid

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
4.125548676999999

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.795677863984597

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.584101930135565

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2594463004294232

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
102.98499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5S,15S-DiHETE

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010216

> <GENERIC_NAME>
5,15-DiHETE

$$$$