Mrv0541 02251208082D          

 23 22  0  0  1  0            999 V2000
   14.8911   -8.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7161   -8.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1286   -8.8654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9537   -8.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7161   -9.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8911   -9.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4786  -10.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6536  -10.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2411   -9.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4161   -9.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0036   -8.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1786   -8.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7661   -8.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9411   -8.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5286   -8.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7036   -8.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2911   -9.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7036  -10.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2911  -11.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7036  -11.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2911  -12.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661  -12.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7036  -13.1523    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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 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>
FDB029149

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5+,12-10-,13-11-,17-15+/t19-/m0/s1

> <INCHI_KEY>
LRWYBGFSVUBWMO-NQZHIPPKSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.124348221015715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11E,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoic acid

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
4.994438087333332

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.606923431588807

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771984893506

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6585318353943026

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
102.5861

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,8Z,11E,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029149

> <GENERIC_NAME>
18R-HEPE

$$$$