Mrv1652305171817342D          

 25 24  0  0  0  0            999 V2000
    2.4750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  4  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 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
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  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  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062797

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(O)C=CC=CCC=CCC=CC=CC(CCCC(O)=O)OO

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(25-24)16-13-17-20(22)23/h3-4,7-12,14-15,18-19,21,24H,2,5-6,13,16-17H2,1H3,(H,22,23)

> <INCHI_KEY>
JIOJPWROWDJRKM-UHFFFAOYSA-N

> <FORMULA>
C20H30O5

> <MOLECULAR_WEIGHT>
350.455

> <EXACT_MASS>
350.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.708082254134766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroperoxy-18-hydroxyicosa-6,8,11,14,16-pentaenoic acid

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
4.212962397666665

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.712375181179894

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.390474274847268

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6583730850462208

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
105.45179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroperoxy-18-hydroxyicosa-6,8,11,14,16-pentaenoic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0062797

> <GENERIC_NAME>
(5S)-hydroperoxy-18-hydroxy-EPE(1-)

> <SYNONYMS>
(5S)-Hydroperoxy-18-hydroxy-(6E,8Z,11Z,14Z,16E)-eicosapentaenoate; (5S)-Hydroperoxy-18-hydroxy-(6E,8Z,11Z,14Z,16E)-eicosapentaenoic acid; (5S)-Hydroperoxy-18-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoate; (5S)-Hydroperoxy-18-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid; (5S)-Hydroperoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-eicosapentaenoate; (5S)-Hydroperoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-eicosapentaenoic acid; (5S,6E,8Z,11Z,14Z,16E)-5-Hydroperoxy-18-hydroxyicosapentaenoate; (5S,6E,8Z,11Z,14Z,16E)-5-Hydroperoxy-18-hydroxyicosapentaenoic acid

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