Mrv0541 02251203512D          

 24 23  0  0  1  0            999 V2000
   -8.0506    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362    5.6645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6217    6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362    6.4895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  2 24  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB027914

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/t19-/m0/s1

> <INCHI_KEY>
XFUXZHQUWPFWPR-IBGZPJMESA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.1790024086169

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(19S)-19-hydroxyicosa-5,8,11,14-tetraenoic acid

> <ALOGPS_LOGP>
5.80

> <JCHEM_LOGP>
5.122498554

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.759137070540817

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819772008812503

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5919536136356913

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.70049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(19S)-19-hydroxyicosa-5,8,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027914

> <GENERIC_NAME>
19(S)-HETE

$$$$