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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:36:03 UTC

Update Date

2022-03-07 02:57:08 UTC

HMDB ID

HMDB0041681

Secondary Accession Numbers

HMDB41681

Metabolite Identification

Common Name

4-Hydroxyenterodiol

Description

4-Hydroxyenterodiol belongs to the class of organic compounds known as dibenzylbutanediol lignans. These are lignan compounds containing a 2,3-dibenzylbutane-1,4-diol moiety. Based on a literature review very few articles have been published on 4-Hydroxyenterodiol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0041681
     RDKit          3D
4-Hydroxyenterodiol
 45 46  0  0  0  0  0  0  0  0999 V2000
   -2.5135   -0.6581   -2.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544   -1.4120   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765   -0.9862   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241    0.4550   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964    0.6230    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    0.4894    2.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    0.6321    3.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110    0.9263    2.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599    1.0629    1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3052    1.3599    1.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159    0.9149    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620   -1.1204   -1.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216   -2.6242   -2.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -3.4810   -1.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -1.0177   -1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616    0.1068   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    1.2782   -1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    2.3080   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    2.1981    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557    3.2438    1.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    1.0546    1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667    0.9883    2.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    0.0340    0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165   -0.0071   -2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -2.4769   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658   -1.3181   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184   -1.6104    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538    0.8600   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149    1.0909   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098    0.2559    2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391    0.5270    4.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1698    1.0418    3.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9744    0.6109    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312    1.0382   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258   -0.5844   -2.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688   -2.6446   -3.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -2.7951   -2.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445   -4.2027   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723   -1.2942   -2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573   -1.9313   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    1.3947   -2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205    3.1894   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110    3.1428    2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878    0.1684    3.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145   -0.8307    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 11  5  1  0
 23 16  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
M  END

  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

$$$$

HMDB0041681
     RDKit          3D
4-Hydroxyenterodiol
 45 46  0  0  0  0  0  0  0  0999 V2000
   -2.5135   -0.6581   -2.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544   -1.4120   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765   -0.9862   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241    0.4550   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964    0.6230    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    0.4894    2.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    0.6321    3.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110    0.9263    2.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599    1.0629    1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3052    1.3599    1.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159    0.9149    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620   -1.1204   -1.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216   -2.6242   -2.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -3.4810   -1.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -1.0177   -1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616    0.1068   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    1.2782   -1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    2.3080   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    2.1981    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557    3.2438    1.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    1.0546    1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667    0.9883    2.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    0.0340    0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165   -0.0071   -2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -2.4769   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658   -1.3181   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184   -1.6104    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538    0.8600   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149    1.0909   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098    0.2559    2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391    0.5270    4.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1698    1.0418    3.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9744    0.6109    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312    1.0382   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258   -0.5844   -2.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688   -2.6446   -3.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -2.7951   -2.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445   -4.2027   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723   -1.2942   -2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573   -1.9313   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    1.3947   -2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205    3.1894   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110    3.1428    2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878    0.1684    3.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145   -0.8307    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 11  5  1  0
 23 16  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0       4.660   0.948   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.993   0.178   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.993  -1.362   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.660  -2.132   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.326  -1.362   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.326   0.178   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.992   0.948   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.659   0.178   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.675   0.948   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.009   0.178   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.342   0.948   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.676   0.178   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.010   0.948   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.010   2.488   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.676   3.258   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.342   2.488   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.659  -1.362   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.675  -2.132   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.675   2.488   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.659   3.258   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.327   0.948   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -7.343   0.178   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -7.343   3.258   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   11   15                                                       
CONECT   17    8   18                                                       
CONECT   18   17                                                            
CONECT   19    9   20                                                       
CONECT   20   19                                                            
CONECT   21    2                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0041681
HETATM    1  O1  UNL     1      -2.514  -0.658  -2.312  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.054  -1.412  -1.267  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.676  -0.986  -0.755  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.824   0.455  -0.292  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.796   0.623   0.789  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.363   0.489   2.095  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.181   0.632   3.185  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.511   0.926   2.938  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.960   1.063   1.638  1.00  0.00           C  
HETATM   10  O2  UNL     1      -5.305   1.360   1.404  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.116   0.915   0.542  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.362  -1.120  -1.829  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.322  -2.624  -2.339  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.597  -3.481  -1.309  1.00  0.00           O  
HETATM   15  C12 UNL     1       1.775  -1.018  -1.419  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.362   0.107  -0.773  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.795   1.278  -1.361  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.415   2.308  -0.687  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.632   2.198   0.653  1.00  0.00           C  
HETATM   20  O4  UNL     1       4.256   3.244   1.311  1.00  0.00           O  
HETATM   21  C17 UNL     1       3.224   1.055   1.303  1.00  0.00           C  
HETATM   22  O5  UNL     1       3.467   0.988   2.670  1.00  0.00           O  
HETATM   23  C18 UNL     1       2.605   0.034   0.611  1.00  0.00           C  
HETATM   24  H1  UNL     1      -1.916  -0.007  -2.702  1.00  0.00           H  
HETATM   25  H2  UNL     1      -2.079  -2.477  -1.559  1.00  0.00           H  
HETATM   26  H3  UNL     1      -2.766  -1.318  -0.420  1.00  0.00           H  
HETATM   27  H4  UNL     1      -0.418  -1.610   0.092  1.00  0.00           H  
HETATM   28  H5  UNL     1       0.154   0.860  -0.070  1.00  0.00           H  
HETATM   29  H6  UNL     1      -1.215   1.091  -1.144  1.00  0.00           H  
HETATM   30  H7  UNL     1      -0.310   0.256   2.317  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.839   0.527   4.214  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.170   1.042   3.795  1.00  0.00           H  
HETATM   33  H10 UNL     1      -5.974   0.611   1.293  1.00  0.00           H  
HETATM   34  H11 UNL     1      -3.531   1.038  -0.447  1.00  0.00           H  
HETATM   35  H12 UNL     1       0.026  -0.584  -2.706  1.00  0.00           H  
HETATM   36  H13 UNL     1       1.169  -2.645  -3.051  1.00  0.00           H  
HETATM   37  H14 UNL     1      -0.588  -2.795  -2.902  1.00  0.00           H  
HETATM   38  H15 UNL     1       1.244  -4.203  -1.545  1.00  0.00           H  
HETATM   39  H16 UNL     1       2.472  -1.294  -2.293  1.00  0.00           H  
HETATM   40  H17 UNL     1       1.957  -1.931  -0.749  1.00  0.00           H  
HETATM   41  H18 UNL     1       2.641   1.395  -2.405  1.00  0.00           H  
HETATM   42  H19 UNL     1       3.721   3.189  -1.231  1.00  0.00           H  
HETATM   43  H20 UNL     1       4.411   3.143   2.322  1.00  0.00           H  
HETATM   44  H21 UNL     1       3.188   0.168   3.204  1.00  0.00           H  
HETATM   45  H22 UNL     1       2.315  -0.831   1.193  1.00  0.00           H  
CONECT    1    2   24
CONECT    2    3   25   26
CONECT    3    4   12   27
CONECT    4    5   28   29
CONECT    5    6    6   11
CONECT    6    7   30
CONECT    7    8    8   31
CONECT    8    9   32
CONECT    9   10   11   11
CONECT   10   33
CONECT   11   34
CONECT   12   13   15   35
CONECT   13   14   36   37
CONECT   14   38
CONECT   15   16   39   40
CONECT   16   17   17   23
CONECT   17   18   41
CONECT   18   19   19   42
CONECT   19   20   21
CONECT   20   43
CONECT   21   22   23   23
CONECT   22   44
CONECT   23   45
END

HMDB0041681
     RDKit          3D
4-Hydroxyenterodiol
 45 46  0  0  0  0  0  0  0  0999 V2000
   -2.5135   -0.6581   -2.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544   -1.4120   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765   -0.9862   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241    0.4550   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964    0.6230    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    0.4894    2.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    0.6321    3.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110    0.9263    2.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599    1.0629    1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3052    1.3599    1.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159    0.9149    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620   -1.1204   -1.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216   -2.6242   -2.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -3.4810   -1.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -1.0177   -1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616    0.1068   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    1.2782   -1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    2.3080   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    2.1981    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557    3.2438    1.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    1.0546    1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667    0.9883    2.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    0.0340    0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165   -0.0071   -2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -2.4769   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658   -1.3181   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184   -1.6104    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538    0.8600   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149    1.0909   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098    0.2559    2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391    0.5270    4.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1698    1.0418    3.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9744    0.6109    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312    1.0382   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258   -0.5844   -2.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688   -2.6446   -3.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -2.7951   -2.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445   -4.2027   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723   -1.2942   -2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573   -1.9313   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    1.3947   -2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205    3.1894   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110    3.1428    2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878    0.1684    3.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145   -0.8307    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 11  5  1  0
 23 16  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₂₂O₅

Average Molecular Weight

318.3643

Monoisotopic Molecular Weight

318.146723814

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

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

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutanediol lignans. These are lignan compounds containing a 2,3-dibenzylbutane-1,4-diol moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Dibenzylbutane lignans

Sub Class

Dibenzylbutanediol lignans

Direct Parent

Dibenzylbutanediol lignans

Alternative Parents

Substituents

Dibenzylbutanediol
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041681)
Cytoplasm (HMDB: HMDB0041681)

Source

Exogenous

Exogenous (HMDB: HMDB0041681)

Food

Food (HMDB: HMDB0041681)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041681)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.044 g/L	ALOGPS
logP	1.44	ALOGPS
logP	2.34	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	101.15 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	88.34 m³·mol⁻¹	ChemAxon
Polarizability	33.6 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	175.408	31661259
DarkChem	[M-H]-	174.772	31661259
DeepCCS	[M+H]+	183.807	30932474
DeepCCS	[M-H]-	181.449	30932474
DeepCCS	[M-2H]-	214.336	30932474
DeepCCS	[M+Na]+	189.9	30932474
AllCCS	[M+H]+	176.9	32859911
AllCCS	[M+H-H2O]+	173.5	32859911
AllCCS	[M+NH4]+	180.0	32859911
AllCCS	[M+Na]+	180.9	32859911
AllCCS	[M-H]-	178.2	32859911
AllCCS	[M+Na-2H]-	178.4	32859911
AllCCS	[M+HCOO]-	178.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxyenterodiol	OCC(CC1=CC(O)=C(O)C=C1)C(CO)CC1=CC=CC(O)=C1	4968.1	Standard polar	33892256
4-Hydroxyenterodiol	OCC(CC1=CC(O)=C(O)C=C1)C(CO)CC1=CC=CC(O)=C1	3251.9	Standard non polar	33892256
4-Hydroxyenterodiol	OCC(CC1=CC(O)=C(O)C=C1)C(CO)CC1=CC=CC(O)=C1	3268.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxyenterodiol,1TMS,isomer #1	C[Si](C)(C)OCC(CC1=CC=C(O)C(O)=C1)C(CO)CC1=CC=CC(O)=C1	3166.6	Semi standard non polar	33892256
4-Hydroxyenterodiol,1TMS,isomer #2	C[Si](C)(C)OC1=CC(CC(CO)C(CO)CC2=CC=CC(O)=C2)=CC=C1O	3098.3	Semi standard non polar	33892256
4-Hydroxyenterodiol,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(CO)C(CO)CC2=CC=CC(O)=C2)C=C1O	3123.6	Semi standard non polar	33892256
4-Hydroxyenterodiol,1TMS,isomer #4	C[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO)CC1=CC=C(O)C(O)=C1	3164.6	Semi standard non polar	33892256
4-Hydroxyenterodiol,1TMS,isomer #5	C[Si](C)(C)OC1=CC=CC(CC(CO)C(CO)CC2=CC=C(O)C(O)=C2)=C1	3109.2	Semi standard non polar	33892256
4-Hydroxyenterodiol,2TMS,isomer #1	C[Si](C)(C)OCC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(CO)CC1=CC=CC(O)=C1	3055.7	Semi standard non polar	33892256
4-Hydroxyenterodiol,2TMS,isomer #10	C[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C)=C1)C(CO)CC1=CC=C(O)C(O)=C1	3012.4	Semi standard non polar	33892256
4-Hydroxyenterodiol,2TMS,isomer #2	C[Si](C)(C)OCC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(CO)CC1=CC=CC(O)=C1	3025.3	Semi standard non polar	33892256
4-Hydroxyenterodiol,2TMS,isomer #3	C[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO[Si](C)(C)C)CC1=CC=C(O)C(O)=C1	3110.4	Semi standard non polar	33892256
4-Hydroxyenterodiol,2TMS,isomer #4	C[Si](C)(C)OCC(CC1=CC=C(O)C(O)=C1)C(CO)CC1=CC=CC(O[Si](C)(C)C)=C1	3013.8	Semi standard non polar	33892256
4-Hydroxyenterodiol,2TMS,isomer #5	C[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO)CC1=CC=C(O)C(O[Si](C)(C)C)=C1	3028.8	Semi standard non polar	33892256
4-Hydroxyenterodiol,2TMS,isomer #6	C[Si](C)(C)OC1=CC=CC(CC(CO)C(CO)CC2=CC=C(O)C(O[Si](C)(C)C)=C2)=C1	2961.7	Semi standard non polar	33892256
4-Hydroxyenterodiol,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(CO)C(CO)CC2=CC=CC(O)=C2)C=C1O[Si](C)(C)C	3066.0	Semi standard non polar	33892256
4-Hydroxyenterodiol,2TMS,isomer #8	C[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO)CC1=CC=C(O[Si](C)(C)C)C(O)=C1	3056.5	Semi standard non polar	33892256
4-Hydroxyenterodiol,2TMS,isomer #9	C[Si](C)(C)OC1=CC=CC(CC(CO)C(CO)CC2=CC=C(O[Si](C)(C)C)C(O)=C2)=C1	3002.1	Semi standard non polar	33892256
4-Hydroxyenterodiol,3TMS,isomer #1	C[Si](C)(C)OCC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(CO)CC1=CC=CC(O)=C1	2966.5	Semi standard non polar	33892256
4-Hydroxyenterodiol,3TMS,isomer #10	C[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C)=C1)C(CO)CC1=CC=C(O[Si](C)(C)C)C(O)=C1	2941.2	Semi standard non polar	33892256
4-Hydroxyenterodiol,3TMS,isomer #2	C[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO[Si](C)(C)C)CC1=CC=C(O[Si](C)(C)C)C(O)=C1	3000.4	Semi standard non polar	33892256
4-Hydroxyenterodiol,3TMS,isomer #3	C[Si](C)(C)OCC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(CO)CC1=CC=CC(O[Si](C)(C)C)=C1	2930.6	Semi standard non polar	33892256
4-Hydroxyenterodiol,3TMS,isomer #4	C[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO[Si](C)(C)C)CC1=CC=C(O)C(O[Si](C)(C)C)=C1	2970.2	Semi standard non polar	33892256
4-Hydroxyenterodiol,3TMS,isomer #5	C[Si](C)(C)OCC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(CO)CC1=CC=CC(O[Si](C)(C)C)=C1	2901.2	Semi standard non polar	33892256
4-Hydroxyenterodiol,3TMS,isomer #6	C[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C)=C1)C(CO[Si](C)(C)C)CC1=CC=C(O)C(O)=C1	2955.1	Semi standard non polar	33892256
4-Hydroxyenterodiol,3TMS,isomer #7	C[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C)=C1)C(CO)CC1=CC=C(O)C(O[Si](C)(C)C)=C1	2903.7	Semi standard non polar	33892256
4-Hydroxyenterodiol,3TMS,isomer #8	C[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO)CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2972.4	Semi standard non polar	33892256
4-Hydroxyenterodiol,3TMS,isomer #9	C[Si](C)(C)OC1=CC=CC(CC(CO)C(CO)CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1	2983.4	Semi standard non polar	33892256
4-Hydroxyenterodiol,4TMS,isomer #1	C[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO[Si](C)(C)C)CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2966.4	Semi standard non polar	33892256
4-Hydroxyenterodiol,4TMS,isomer #2	C[Si](C)(C)OCC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(CO)CC1=CC=CC(O[Si](C)(C)C)=C1	2912.9	Semi standard non polar	33892256
4-Hydroxyenterodiol,4TMS,isomer #3	C[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C)=C1)C(CO[Si](C)(C)C)CC1=CC=C(O[Si](C)(C)C)C(O)=C1	2874.2	Semi standard non polar	33892256
4-Hydroxyenterodiol,4TMS,isomer #4	C[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C)=C1)C(CO[Si](C)(C)C)CC1=CC=C(O)C(O[Si](C)(C)C)=C1	2845.3	Semi standard non polar	33892256
4-Hydroxyenterodiol,4TMS,isomer #5	C[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C)=C1)C(CO)CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2922.7	Semi standard non polar	33892256
4-Hydroxyenterodiol,5TMS,isomer #1	C[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C)=C1)C(CO[Si](C)(C)C)CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2886.8	Semi standard non polar	33892256
4-Hydroxyenterodiol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CC1=CC=C(O)C(O)=C1)C(CO)CC1=CC=CC(O)=C1	3428.1	Semi standard non polar	33892256
4-Hydroxyenterodiol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CC(CO)C(CO)CC2=CC=CC(O)=C2)=CC=C1O	3373.9	Semi standard non polar	33892256
4-Hydroxyenterodiol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CO)C(CO)CC2=CC=CC(O)=C2)C=C1O	3405.5	Semi standard non polar	33892256
4-Hydroxyenterodiol,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO)CC1=CC=C(O)C(O)=C1	3427.7	Semi standard non polar	33892256
4-Hydroxyenterodiol,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=CC(CC(CO)C(CO)CC2=CC=C(O)C(O)=C2)=C1	3359.4	Semi standard non polar	33892256
4-Hydroxyenterodiol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(CO)CC1=CC=CC(O)=C1	3580.2	Semi standard non polar	33892256
4-Hydroxyenterodiol,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)C(CO)CC1=CC=C(O)C(O)=C1	3532.1	Semi standard non polar	33892256
4-Hydroxyenterodiol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(CO)CC1=CC=CC(O)=C1	3539.4	Semi standard non polar	33892256
4-Hydroxyenterodiol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO[Si](C)(C)C(C)(C)C)CC1=CC=C(O)C(O)=C1	3610.7	Semi standard non polar	33892256
4-Hydroxyenterodiol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(CC1=CC=C(O)C(O)=C1)C(CO)CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1	3535.8	Semi standard non polar	33892256
4-Hydroxyenterodiol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO)CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3539.7	Semi standard non polar	33892256
4-Hydroxyenterodiol,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=CC(CC(CO)C(CO)CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=C1	3475.7	Semi standard non polar	33892256
4-Hydroxyenterodiol,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CO)C(CO)CC2=CC=CC(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	3599.3	Semi standard non polar	33892256
4-Hydroxyenterodiol,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	3577.2	Semi standard non polar	33892256
4-Hydroxyenterodiol,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=CC(CC(CO)C(CO)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=C1	3539.8	Semi standard non polar	33892256
4-Hydroxyenterodiol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(CO)CC1=CC=CC(O)=C1	3739.8	Semi standard non polar	33892256
4-Hydroxyenterodiol,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)C(CO)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	3699.1	Semi standard non polar	33892256
4-Hydroxyenterodiol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO[Si](C)(C)C(C)(C)C)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	3760.5	Semi standard non polar	33892256
4-Hydroxyenterodiol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(CO)CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1	3698.7	Semi standard non polar	33892256
4-Hydroxyenterodiol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO[Si](C)(C)C(C)(C)C)CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3711.0	Semi standard non polar	33892256
4-Hydroxyenterodiol,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(CO)CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1	3638.5	Semi standard non polar	33892256
4-Hydroxyenterodiol,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)C(CO[Si](C)(C)C(C)(C)C)CC1=CC=C(O)C(O)=C1	3677.3	Semi standard non polar	33892256
4-Hydroxyenterodiol,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)C(CO)CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3636.2	Semi standard non polar	33892256
4-Hydroxyenterodiol,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3738.5	Semi standard non polar	33892256
4-Hydroxyenterodiol,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=CC(CC(CO)C(CO)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=C1	3708.3	Semi standard non polar	33892256
4-Hydroxyenterodiol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O)=C1)C(CO[Si](C)(C)C(C)(C)C)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3890.8	Semi standard non polar	33892256
4-Hydroxyenterodiol,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(CO)CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1	3852.9	Semi standard non polar	33892256
4-Hydroxyenterodiol,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)C(CO[Si](C)(C)C(C)(C)C)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	3878.8	Semi standard non polar	33892256
4-Hydroxyenterodiol,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)C(CO[Si](C)(C)C(C)(C)C)CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3819.4	Semi standard non polar	33892256
4-Hydroxyenterodiol,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)C(CO)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3849.5	Semi standard non polar	33892256
4-Hydroxyenterodiol,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)C(CO[Si](C)(C)C(C)(C)C)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4011.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyenterodiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05g0-0930000000-a88cf01284e68987e18f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyenterodiol GC-MS (5 TMS) - 70eV, Positive	splash10-03di-1210019000-f9341f1296be2f3e670e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyenterodiol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyenterodiol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyenterodiol 10V, Positive-QTOF	splash10-0uxr-0229000000-c10037b425c3399713fe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyenterodiol 20V, Positive-QTOF	splash10-0zna-0942000000-9c4137a833937840d0d1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyenterodiol 40V, Positive-QTOF	splash10-0629-3950000000-beaf12442d1a5643a9e0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyenterodiol 10V, Negative-QTOF	splash10-014i-0079000000-b21a77d06ce42a86dd14	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyenterodiol 20V, Negative-QTOF	splash10-014r-0092000000-d51f36ad7bfa8b5bb26f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyenterodiol 40V, Negative-QTOF	splash10-0a4i-0590000000-94630618f04d6ddfb96b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyenterodiol 10V, Positive-QTOF	splash10-014j-0968000000-03b96b4c7805eb2b84a0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyenterodiol 20V, Positive-QTOF	splash10-0adi-1941000000-5c0c40bbb47a2a877885	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyenterodiol 40V, Positive-QTOF	splash10-0a4i-3931000000-2e3d2ba75818846f9d13	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyenterodiol 10V, Negative-QTOF	splash10-014j-0093000000-95242140621eb9b15a4e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyenterodiol 20V, Negative-QTOF	splash10-014i-0292000000-0871fbc86cdcb927ec8e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyenterodiol 40V, Negative-QTOF	splash10-014i-3918000000-f430205725b4e1f16680	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029842

KNApSAcK ID

Not Available

Chemspider ID

35015218

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54322089

PDB ID

Not Available

ChEBI ID

175080

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for 4-Hydroxyenterodiol (HMDB0041681)

MOL for HMDB0041681 (4-Hydroxyenterodiol)

3D MOL for HMDB0041681 (4-Hydroxyenterodiol)

3D SDF for HMDB0041681 (4-Hydroxyenterodiol)

3D-SDF for HMDB0041681 (4-Hydroxyenterodiol)

PDB for HMDB0041681 (4-Hydroxyenterodiol)

3D PDB for HMDB0041681 (4-Hydroxyenterodiol)

SMILES for HMDB0041681 (4-Hydroxyenterodiol)

INCHI for HMDB0041681 (4-Hydroxyenterodiol)

Structure for HMDB0041681 (4-Hydroxyenterodiol)

3D Structure for HMDB0041681 (4-Hydroxyenterodiol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra