Mrv1652303161704342D          

 34 33  0  0  1  0            999 V2000
   -0.1914    0.1105    0.0000 H   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
   -0.9059   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -3.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -4.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -5.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -4.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -3.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520   -2.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -2.3645    0.0000 C   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  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  6  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062222

> <DATABASE_NAME>
hmdb

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

> <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-/m1/s1

> <INCHI_KEY>
LRWYBGFSVUBWMO-UAAZXLHOSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.457

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.34089051522564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11Z,14Z,16E,18R)-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>
102.58610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18R-hepe

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0062222

> <GENERIC_NAME>
18R-hydroxy-5Z,8Z,11Z,14Z,16E-eicosapentaenoic acid

> <SYNONYMS>
(5Z,8Z,11Z,14Z,16E,18R)-18-Hydroxyicosapentaenoate; (5Z,8Z,11Z,14Z,16E,18R)-18-Hydroxyicosapentaenoic acid; 18(R)-Hydroxyeicosa-5Z,8Z,11E,14Z,16E-pentaenoate; 18(R)-Hydroxyeicosa-5Z,8Z,11E,14Z,16E-pentaenoic acid; 18-HEPE; 18R-HEPE; 18R-Hydroxy-5Z,8Z,11Z,14Z,16E-eicosapentaenoate

$$$$