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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:37:10 UTC

Update Date

2021-09-26 22:55:47 UTC

HMDB ID

HMDB0246603

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4,4'-Dihydroxystilbene

Description

stilbene-4,4'-diol, also known as 4,4'-stilbenediol, belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on stilbene-4,4'-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4,4'-dihydroxystilbene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4,4'-Dihydroxystilbene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0246603
     RDKit          3D
4,4'-Dihydroxystilbene
 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0364    0.0987   -0.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0616   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409    0.3039   -1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515    0.2595   -1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683   -0.0222    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305   -0.0819    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505    0.1322   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801    0.0780   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142   -0.2105    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989   -0.2654    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6336   -0.0218   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0094   -0.0692    0.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1128    0.2693   -1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524    0.3155   -1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441   -0.2627    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035   -0.2271    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6050   -0.7008   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898    0.5277   -2.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605    0.4560   -1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911   -0.3142    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309    0.3738   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375   -0.4142    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188   -0.4938    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6548    0.1015   -0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7765    0.4648   -2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3993    0.5520   -2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227   -0.4909    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593   -0.4199    1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  5 15  1  0
 15 16  2  0
 16  2  1  0
 14  8  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
M  END

  Mrv1533004261516502D          

 16 17  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246603

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=CC2=CC=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,15-16H

> <INCHI_KEY>
XLAIWHIOIFKLEO-UHFFFAOYSA-N

> <FORMULA>
C14H12O2

> <MOLECULAR_WEIGHT>
212.248

> <EXACT_MASS>
212.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.630235475491617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(4-hydroxyphenyl)ethenyl]phenol

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.705956208

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.798248193420545

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.195959909581143

> <JCHEM_PKA_STRONGEST_BASIC>
-5.950086481943619

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
65.47460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-dihydroxystilbene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246603
     RDKit          3D
4,4'-Dihydroxystilbene
 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0364    0.0987   -0.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0616   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409    0.3039   -1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515    0.2595   -1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683   -0.0222    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305   -0.0819    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505    0.1322   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801    0.0780   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142   -0.2105    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989   -0.2654    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6336   -0.0218   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0094   -0.0692    0.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1128    0.2693   -1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524    0.3155   -1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441   -0.2627    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035   -0.2271    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6050   -0.7008   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898    0.5277   -2.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605    0.4560   -1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911   -0.3142    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309    0.3738   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375   -0.4142    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188   -0.4938    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6548    0.1015   -0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7765    0.4648   -2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3993    0.5520   -2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227   -0.4909    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593   -0.4199    1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  5 15  1  0
 15 16  2  0
 16  2  1  0
 14  8  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    8                                                       
CONECT   15    5   16                                                       
CONECT   16   15    2                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0246603
HETATM    1  O1  UNL     1       6.036   0.099  -0.311  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.666   0.062  -0.179  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.841   0.304  -1.238  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.451   0.259  -1.075  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.868  -0.022   0.125  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.431  -0.082   0.352  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.450   0.132  -0.587  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.880   0.078  -0.383  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.414  -0.210   0.847  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.799  -0.265   1.055  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.634  -0.022  -0.010  1.00  0.00           C  
HETATM   12  O2  UNL     1      -6.009  -0.069   0.166  1.00  0.00           O  
HETATM   13  C11 UNL     1      -4.113   0.269  -1.251  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.752   0.316  -1.422  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.744  -0.263   1.177  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.104  -0.227   1.051  1.00  0.00           C  
HETATM   17  H1  UNL     1       6.605  -0.701  -0.555  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.290   0.528  -2.192  1.00  0.00           H  
HETATM   19  H3  UNL     1       1.861   0.456  -1.932  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.091  -0.314   1.345  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.131   0.374  -1.620  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.838  -0.414   1.736  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.219  -0.494   2.030  1.00  0.00           H  
HETATM   24  H8  UNL     1      -6.655   0.101  -0.581  1.00  0.00           H  
HETATM   25  H9  UNL     1      -4.777   0.465  -2.106  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.399   0.552  -2.433  1.00  0.00           H  
HETATM   27  H11 UNL     1       2.323  -0.491   2.150  1.00  0.00           H  
HETATM   28  H12 UNL     1       4.759  -0.420   1.894  1.00  0.00           H  
CONECT    1    2   17
CONECT    2    3    3   16
CONECT    3    4   18
CONECT    4    5    5   19
CONECT    5    6   15
CONECT    6    7    7   20
CONECT    7    8   21
CONECT    8    9    9   14
CONECT    9   10   22
CONECT   10   11   11   23
CONECT   11   12   13
CONECT   12   24
CONECT   13   14   14   25
CONECT   14   26
CONECT   15   16   16   27
CONECT   16   28
END

HMDB0246603
     RDKit          3D
4,4'-Dihydroxystilbene
 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0364    0.0987   -0.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0616   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409    0.3039   -1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515    0.2595   -1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683   -0.0222    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305   -0.0819    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505    0.1322   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801    0.0780   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142   -0.2105    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989   -0.2654    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6336   -0.0218   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0094   -0.0692    0.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1128    0.2693   -1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524    0.3155   -1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441   -0.2627    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035   -0.2271    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6050   -0.7008   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898    0.5277   -2.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605    0.4560   -1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911   -0.3142    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309    0.3738   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375   -0.4142    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188   -0.4938    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6548    0.1015   -0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7765    0.4648   -2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3993    0.5520   -2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227   -0.4909    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593   -0.4199    1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  5 15  1  0
 15 16  2  0
 16  2  1  0
 14  8  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,4'-(1,2-Ethenediyl)bisphenol	ChEBI
4,4'-Dihydroxystilbene	ChEBI
4,4'-Ethene-1,2-diyldiphenol	ChEBI
p,P'-dihydroxystilbene	ChEBI
4,4'-Dihydroxy-trans-stilbene	MeSH
4,4'-Stilbenediol	MeSH

Chemical Formula

C₁₄H₁₂O₂

Average Molecular Weight

212.248

Monoisotopic Molecular Weight

212.083729626

IUPAC Name

4-[2-(4-hydroxyphenyl)ethenyl]phenol

Traditional Name

4,4'-dihydroxystilbene

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=CC2=CC=C(O)C=C2)C=C1

InChI Identifier

InChI=1S/C14H12O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,15-16H

InChI Key

XLAIWHIOIFKLEO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

stilbenol (CHEBI:34368 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	3.3	ALOGPS
logP	3.71	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.2	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	65.47 m³·mol⁻¹	ChemAxon
Polarizability	23.63 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
DeepCCS	[M+H]+	150.589	30932474
DeepCCS	[M-H]-	148.193	30932474
DeepCCS	[M-2H]-	181.361	30932474
DeepCCS	[M+Na]+	156.602	30932474
AllCCS	[M+H]+	149.7	32859911
AllCCS	[M+H-H2O]+	145.8	32859911
AllCCS	[M+NH4]+	153.4	32859911
AllCCS	[M+Na]+	154.5	32859911
AllCCS	[M-H]-	151.6	32859911
AllCCS	[M+Na-2H]-	151.4	32859911
AllCCS	[M+HCOO]-	151.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,4'-Dihydroxystilbene	OC1=CC=C(C=CC2=CC=C(O)C=C2)C=C1	4141.1	Standard polar	33892256
4,4'-Dihydroxystilbene	OC1=CC=C(C=CC2=CC=C(O)C=C2)C=C1	2214.6	Standard non polar	33892256
4,4'-Dihydroxystilbene	OC1=CC=C(C=CC2=CC=C(O)C=C2)C=C1	2472.5	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 - 4,4'-Dihydroxystilbene GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-1970000000-a5125d8bd47c59c19308	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,4'-Dihydroxystilbene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,4'-Dihydroxystilbene GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,4'-Dihydroxystilbene GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,4'-Dihydroxystilbene GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,4'-Dihydroxystilbene GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - 4,4'-Dihydroxystilbene 10V, Positive-QTOF	splash10-03di-0090000000-e777283fc69fde99b182	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxystilbene 20V, Positive-QTOF	splash10-03di-0390000000-4ae73738fe9ca3bcc805	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxystilbene 40V, Positive-QTOF	splash10-0ar3-6900000000-fed756c54b8b20989fd4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxystilbene 10V, Negative-QTOF	splash10-03di-0090000000-3436b87f373d7fbcaf9c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxystilbene 20V, Negative-QTOF	splash10-03di-0290000000-dc6448ba08421329a748	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxystilbene 40V, Negative-QTOF	splash10-0ldi-0900000000-29f072c47d4e87b7565e	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

C00036010

Chemspider ID

83799

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92830

PDB ID

Not Available

ChEBI ID

34368

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 4,4'-Dihydroxystilbene (HMDB0246603)

MOL for HMDB0246603 (4,4'-Dihydroxystilbene)

3D MOL for HMDB0246603 (4,4'-Dihydroxystilbene)

3D SDF for HMDB0246603 (4,4'-Dihydroxystilbene)

3D-SDF for HMDB0246603 (4,4'-Dihydroxystilbene)

PDB for HMDB0246603 (4,4'-Dihydroxystilbene)

3D PDB for HMDB0246603 (4,4'-Dihydroxystilbene)

SMILES for HMDB0246603 (4,4'-Dihydroxystilbene)

INCHI for HMDB0246603 (4,4'-Dihydroxystilbene)

Structure for HMDB0246603 (4,4'-Dihydroxystilbene)

3D Structure for HMDB0246603 (4,4'-Dihydroxystilbene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra