Mrv0541 02251208062D          

 23 22  0  0  0  0            999 V2000
   18.2144  -13.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3894  -13.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9769  -12.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1519  -12.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7394  -11.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9144  -11.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5019  -11.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9144  -10.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5019   -9.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9144   -8.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7394   -8.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1519   -9.6624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1519   -8.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7394   -7.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9144   -7.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5019   -6.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6769   -6.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2644   -7.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4394   -7.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0269   -8.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2019   -8.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7894   -7.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7894   -8.9479    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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  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
M  END
> <DATABASE_ID>
FDB029107

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCC\C=C/C\C=C/C(O)\C=C/C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-10-13-16-19(21)17-14-11-8-9-12-15-18-20(22)23/h6-9,13-14,16-17,19,21H,2-5,10-12,15,18H2,1H3,(H,22,23)/b7-6-,9-8-,16-13-,17-14-

> <INCHI_KEY>
ZUOCVLADVGGUGH-OVMCANAPSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.976516638140055

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11Z,14Z)-10-hydroxyicosa-5,8,11,14-tetraenoic acid

> <ALOGPS_LOGP>
5.84

> <JCHEM_LOGP>
5.512267204

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.052211833402424

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771923097506

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9011626266450277

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.31549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,8Z,11Z,14Z)-10-hydroxyicosa-5,8,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029107

> <GENERIC_NAME>
10-HETE

$$$$