Mrv0541 02271201332D          

 23 24  0  0  0  0            999 V2000
    2.4964    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -1.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049    1.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -1.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    1.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253    0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339    0.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339    1.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041681

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(CC1=CC(O)=C(O)C=C1)C(CO)CC1=CC=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O5/c19-10-14(6-12-2-1-3-16(21)8-12)15(11-20)7-13-4-5-17(22)18(23)9-13/h1-5,8-9,14-15,19-23H,6-7,10-11H2

> <INCHI_KEY>
SSJFHTSLUHPBHD-UHFFFAOYSA-N

> <FORMULA>
C18H22O5

> <MOLECULAR_WEIGHT>
318.3643

> <EXACT_MASS>
318.146723814

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.60170828225744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]benzene-1,2-diol

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
2.344638292333333

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.192390091503455

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.401978553959193

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6032091814738116

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
88.3415

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0041681

> <GENERIC_NAME>
4-Hydroxyenterodiol

$$$$