Mrv0541 02231220212D          

 23 22  0  0  0  0            999 V2000
   18.8103   -7.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3827   -6.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6682   -7.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5247   -6.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2392   -6.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8103   -6.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9537   -6.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0957   -6.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6682   -6.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3813   -6.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6668   -6.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9523   -7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9523   -6.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9523   -9.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2378   -8.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3813  -10.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2378   -8.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9523  -10.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6668  -10.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0957  -10.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3813  -11.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0957  -11.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3813  -12.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005081

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+

> <INCHI_KEY>
FTAGQROYQYQRHF-FCWZHQICSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.169796242122416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoic acid

> <ALOGPS_LOGP>
5.54

> <JCHEM_LOGP>
4.994438087333332

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.865306513915215

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.584101629727195

> <JCHEM_PKA_STRONGEST_BASIC>
-1.545515302673174

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
102.58610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxyeicosapentaenoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005081

> <GENERIC_NAME>
5-HEPE

> <SYNONYMS>
(+/-)-5-HEPE; (+/-)-5-hydroxy-6E,8Z,11Z,14Z,17Z-eicosapentaenoate; (+/-)-5-hydroxy-6E,8Z,11Z,14Z,17Z-eicosapentaenoic acid; 5-Hepe; 5-Hydroxy-6,8,11,14,17-eicosapentaenoate; 5-Hydroxy-6,8,11,14,17-eicosapentaenoic acid; 5-Hydroxyeicosapentaenoate; 5-Hydroxyeicosapentaenoic acid

$$$$