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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-08 19:28:03 UTC

Update Date

2022-03-07 03:18:18 UTC

HMDB ID

HMDB0240502

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dihydroresveratrol 4'-sulfate

Description

Dihydroresveratrol 4'-sulfate 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 Dihydroresveratrol 4'-sulfate.

Structure

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

HMDB0240502
     RDKit          3D
Dihydroresveratrol 4'-sulfate
 35 36  0  0  0  0  0  0  0  0999 V2000
    5.5636    0.3897   -1.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1879    0.6618   -0.4604 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.4086   -0.2341   -0.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6642    2.2442   -0.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1371    0.2340    0.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561    0.1505    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387    1.2477    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011    1.1146    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -0.0607   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215   -0.0589   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719   -0.4081    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032   -0.3518    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534    0.7878    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7726    0.7831    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5322    1.9484    0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3458   -0.3657   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5766   -1.5122   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1476   -2.6506   -1.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2842   -1.4957   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -1.1467   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -1.0263    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5113    2.4117    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    2.1748    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055    2.0307    0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508   -0.7276   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183    0.9565   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853    0.3579    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164   -1.4055    1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952    1.6836    0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143    2.5693   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3710   -0.3735   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365   -3.5346   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009   -2.4009   -0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968   -2.0844   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047   -1.9087   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
  9 20  1  0
 20 21  2  0
 21  6  1  0
 19 12  1  0
  4 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 15 30  1  0
 16 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
M  END


  Mrv1652310081921282D          

 21 22  0  0  0  0            999 V2000
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    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   -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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    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   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240502

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(CCC2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O6S/c15-12-7-11(8-13(16)9-12)2-1-10-3-5-14(6-4-10)20-21(17,18)19/h3-9,15-16H,1-2H2,(H,17,18,19)

> <INCHI_KEY>
VPKVLRCNQRSXLW-UHFFFAOYSA-N

> <FORMULA>
C14H14O6S

> <MOLECULAR_WEIGHT>
310.32

> <EXACT_MASS>
310.051109345

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
30.22711347719317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{4-[2-(3,5-dihydroxyphenyl)ethyl]phenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
3.1235991966666665

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.351002857741543

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9636022275131317

> <JCHEM_PKA_STRONGEST_BASIC>
-5.665352406007995

> <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

> <JCHEM_REFRACTIVITY>
76.3307

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[2-(3,5-dihydroxyphenyl)ethyl]phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240502
     RDKit          3D
Dihydroresveratrol 4'-sulfate
 35 36  0  0  0  0  0  0  0  0999 V2000
    5.5636    0.3897   -1.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1879    0.6618   -0.4604 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.4086   -0.2341   -0.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6642    2.2442   -0.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1371    0.2340    0.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561    0.1505    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387    1.2477    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011    1.1146    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -0.0607   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215   -0.0589   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719   -0.4081    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032   -0.3518    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534    0.7878    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7726    0.7831    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5322    1.9484    0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3458   -0.3657   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5766   -1.5122   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1476   -2.6506   -1.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2842   -1.4957   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -1.1467   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -1.0263    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5113    2.4117    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    2.1748    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055    2.0307    0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508   -0.7276   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183    0.9565   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853    0.3579    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164   -1.4055    1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952    1.6836    0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143    2.5693   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3710   -0.3735   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365   -3.5346   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009   -2.4009   -0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968   -2.0844   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047   -1.9087   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
  9 20  1  0
 20 21  2  0
 21  6  1  0
 19 12  1  0
  4 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 15 30  1  0
 16 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
M  END

HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-19         0                                  
HETATM    1  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.564  -0.976   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.104  -3.644   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   21  S   UNK     0      -1.334  -2.310   0.000  0.00  0.00           S+0
CONECT    1    2   10                                                       
CONECT    2    1   11                                                       
CONECT    3    5   10                                                       
CONECT    4    6   10                                                       
CONECT    5    3   14                                                       
CONECT    6    4   14                                                       
CONECT    7   11   12                                                       
CONECT    8   11   13                                                       
CONECT    9   12   13                                                       
CONECT   10    1    3    4                                                  
CONECT   11    2    7    8                                                  
CONECT   12    7    9   15                                                  
CONECT   13    8    9   16                                                  
CONECT   14    5    6   20                                                  
CONECT   15   12                                                            
CONECT   16   13                                                            
CONECT   17   21                                                            
CONECT   18   21                                                            
CONECT   19   21                                                            
CONECT   20   14   21                                                       
CONECT   21   17   18   19   20                                             
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0240502
HETATM    1  O1  UNL     1       5.564   0.390  -1.811  1.00  0.00           O  
HETATM    2  S1  UNL     1       6.188   0.662  -0.460  1.00  0.00           S  
HETATM    3  O2  UNL     1       7.409  -0.234  -0.375  1.00  0.00           O  
HETATM    4  O3  UNL     1       6.664   2.244  -0.417  1.00  0.00           O  
HETATM    5  O4  UNL     1       5.137   0.234   0.779  1.00  0.00           O  
HETATM    6  C1  UNL     1       3.756   0.151   0.505  1.00  0.00           C  
HETATM    7  C2  UNL     1       2.939   1.248   0.654  1.00  0.00           C  
HETATM    8  C3  UNL     1       1.601   1.115   0.374  1.00  0.00           C  
HETATM    9  C4  UNL     1       1.015  -0.061  -0.052  1.00  0.00           C  
HETATM   10  C5  UNL     1      -0.421  -0.059  -0.313  1.00  0.00           C  
HETATM   11  C6  UNL     1      -1.272  -0.408   0.874  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.703  -0.352   0.403  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.453   0.788   0.464  1.00  0.00           C  
HETATM   14  C9  UNL     1      -4.773   0.783   0.014  1.00  0.00           C  
HETATM   15  O5  UNL     1      -5.532   1.948   0.079  1.00  0.00           O  
HETATM   16  C10 UNL     1      -5.346  -0.366  -0.498  1.00  0.00           C  
HETATM   17  C11 UNL     1      -4.577  -1.512  -0.554  1.00  0.00           C  
HETATM   18  O6  UNL     1      -5.148  -2.651  -1.063  1.00  0.00           O  
HETATM   19  C12 UNL     1      -3.284  -1.496  -0.111  1.00  0.00           C  
HETATM   20  C13 UNL     1       1.841  -1.147  -0.196  1.00  0.00           C  
HETATM   21  C14 UNL     1       3.184  -1.026   0.081  1.00  0.00           C  
HETATM   22  H1  UNL     1       7.511   2.412   0.058  1.00  0.00           H  
HETATM   23  H2  UNL     1       3.382   2.175   0.986  1.00  0.00           H  
HETATM   24  H3  UNL     1       1.005   2.031   0.514  1.00  0.00           H  
HETATM   25  H4  UNL     1      -0.651  -0.728  -1.182  1.00  0.00           H  
HETATM   26  H5  UNL     1      -0.718   0.957  -0.649  1.00  0.00           H  
HETATM   27  H6  UNL     1      -1.185   0.358   1.668  1.00  0.00           H  
HETATM   28  H7  UNL     1      -1.116  -1.406   1.274  1.00  0.00           H  
HETATM   29  H8  UNL     1      -2.995   1.684   0.867  1.00  0.00           H  
HETATM   30  H9  UNL     1      -5.514   2.569  -0.712  1.00  0.00           H  
HETATM   31  H10 UNL     1      -6.371  -0.373  -0.849  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.636  -3.535  -1.134  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.701  -2.401  -0.163  1.00  0.00           H  
HETATM   34  H13 UNL     1       1.397  -2.084  -0.532  1.00  0.00           H  
HETATM   35  H14 UNL     1       3.805  -1.909  -0.046  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   22
CONECT    5    6
CONECT    6    7    7   21
CONECT    7    8   23
CONECT    8    9    9   24
CONECT    9   10   20
CONECT   10   11   25   26
CONECT   11   12   27   28
CONECT   12   13   13   19
CONECT   13   14   29
CONECT   14   15   16   16
CONECT   15   30
CONECT   16   17   31
CONECT   17   18   19   19
CONECT   18   32
CONECT   19   33
CONECT   20   21   21   34
CONECT   21   35
END

HMDB0240502
     RDKit          3D
Dihydroresveratrol 4'-sulfate
 35 36  0  0  0  0  0  0  0  0999 V2000
    5.5636    0.3897   -1.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1879    0.6618   -0.4604 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.4086   -0.2341   -0.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6642    2.2442   -0.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1371    0.2340    0.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561    0.1505    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387    1.2477    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011    1.1146    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -0.0607   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215   -0.0589   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719   -0.4081    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032   -0.3518    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534    0.7878    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7726    0.7831    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5322    1.9484    0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3458   -0.3657   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5766   -1.5122   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1476   -2.6506   -1.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2842   -1.4957   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -1.1467   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -1.0263    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5113    2.4117    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    2.1748    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055    2.0307    0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508   -0.7276   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183    0.9565   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853    0.3579    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164   -1.4055    1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952    1.6836    0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143    2.5693   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3710   -0.3735   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365   -3.5346   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009   -2.4009   -0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968   -2.0844   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047   -1.9087   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
  9 20  1  0
 20 21  2  0
 21  6  1  0
 19 12  1  0
  4 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 15 30  1  0
 16 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dihydroresveratrol 4'-sulfuric acid	Generator
Dihydroresveratrol 4'-sulphate	Generator
Dihydroresveratrol 4'-sulphuric acid	Generator

Chemical Formula

C₁₄H₁₄O₆S

Average Molecular Weight

310.32

Monoisotopic Molecular Weight

310.051109345

IUPAC Name

{4-[2-(3,5-dihydroxyphenyl)ethyl]phenyl}oxidanesulfonic acid

Traditional Name

{4-[2-(3,5-dihydroxyphenyl)ethyl]phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC1=CC(CCC2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1

InChI Identifier

InChI=1S/C14H14O6S/c15-12-7-11(8-13(16)9-12)2-1-10-3-5-14(6-4-10)20-21(17,18)19/h3-9,15-16H,1-2H2,(H,17,18,19)

InChI Key

VPKVLRCNQRSXLW-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
Phenylsulfate
Arylsulfate
Phenoxy compound
Resorcinol
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Benzenoid
Organic sulfuric acid or derivatives
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240502)

Food

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0240502)

Fruit

Grapes (HMDB: HMDB0240502)

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	0.56	ALOGPS
logP	3.12	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	76.33 m³·mol⁻¹	ChemAxon
Polarizability	30.23 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]+	174.124	30932474
DeepCCS	[M-H]-	171.766	30932474
DeepCCS	[M-2H]-	204.652	30932474
DeepCCS	[M+Na]+	180.217	30932474
AllCCS	[M+H]+	169.5	32859911
AllCCS	[M+H-H2O]+	166.4	32859911
AllCCS	[M+NH4]+	172.4	32859911
AllCCS	[M+Na]+	173.2	32859911
AllCCS	[M-H]-	165.5	32859911
AllCCS	[M+Na-2H]-	165.2	32859911
AllCCS	[M+HCOO]-	165.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.61 minutes	32390414
Predicted by Siyang on May 30, 2022	12.5629 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.54 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1548.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	308.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	148.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	178.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	198.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	547.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	452.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	116.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1025.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	449.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1412.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	299.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	331.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	343.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	139.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	73.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydroresveratrol 4'-sulfate	OC1=CC(CCC2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1	5059.3	Standard polar	33892256
Dihydroresveratrol 4'-sulfate	OC1=CC(CCC2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1	2658.0	Standard non polar	33892256
Dihydroresveratrol 4'-sulfate	OC1=CC(CCC2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1	2987.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydroresveratrol 4'-sulfate,1TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=CC(CCC2=CC=C(OS(=O)(=O)O)C=C2)=C1	2914.5	Semi standard non polar	33892256
Dihydroresveratrol 4'-sulfate,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCC2=CC(O)=CC(O)=C2)C=C1	2964.5	Semi standard non polar	33892256
Dihydroresveratrol 4'-sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC(CCC2=CC=C(OS(=O)(=O)O)C=C2)=CC(O[Si](C)(C)C)=C1	2835.5	Semi standard non polar	33892256
Dihydroresveratrol 4'-sulfate,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC(CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)=C1	2889.6	Semi standard non polar	33892256
Dihydroresveratrol 4'-sulfate,3TMS,isomer #1	C[Si](C)(C)OC1=CC(CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C1	2832.3	Semi standard non polar	33892256
Dihydroresveratrol 4'-sulfate,3TMS,isomer #1	C[Si](C)(C)OC1=CC(CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C1	2798.1	Standard non polar	33892256
Dihydroresveratrol 4'-sulfate,3TMS,isomer #1	C[Si](C)(C)OC1=CC(CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C1	3300.8	Standard polar	33892256
Dihydroresveratrol 4'-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CCC2=CC=C(OS(=O)(=O)O)C=C2)=C1	3187.0	Semi standard non polar	33892256
Dihydroresveratrol 4'-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCC2=CC(O)=CC(O)=C2)C=C1	3237.9	Semi standard non polar	33892256
Dihydroresveratrol 4'-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(CCC2=CC=C(OS(=O)(=O)O)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	3415.3	Semi standard non polar	33892256
Dihydroresveratrol 4'-sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)=C1	3383.2	Semi standard non polar	33892256
Dihydroresveratrol 4'-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	3581.9	Semi standard non polar	33892256
Dihydroresveratrol 4'-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	3551.6	Standard non polar	33892256
Dihydroresveratrol 4'-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	3459.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroresveratrol 4'-sulfate 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 - Dihydroresveratrol 4'-sulfate 10V, Negative-QTOF	splash10-0a4i-0009000000-ebb00da73111873fdda7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroresveratrol 4'-sulfate 20V, Negative-QTOF	splash10-0a4i-0019000000-15b75397af5e73559fa4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroresveratrol 4'-sulfate 40V, Negative-QTOF	splash10-00dj-9760000000-584d9c376676c482bcb6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroresveratrol 4'-sulfate 10V, Positive-QTOF	splash10-03di-0019000000-72156321a9e49a4f3879	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroresveratrol 4'-sulfate 20V, Positive-QTOF	splash10-01ox-2693000000-c276540969af6f70c9ba	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroresveratrol 4'-sulfate 40V, Positive-QTOF	splash10-0kk9-1920000000-d76f794c16511343348c	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

FDB093692

KNApSAcK ID

Not Available

Chemspider ID

58978076

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122185058

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for Dihydroresveratrol 4'-sulfate (HMDB0240502)

MOL for HMDB0240502 (Dihydroresveratrol 4'-sulfate)

3D MOL for HMDB0240502 (Dihydroresveratrol 4'-sulfate)

3D SDF for HMDB0240502 (Dihydroresveratrol 4'-sulfate)

3D-SDF for HMDB0240502 (Dihydroresveratrol 4'-sulfate)

PDB for HMDB0240502 (Dihydroresveratrol 4'-sulfate)

3D PDB for HMDB0240502 (Dihydroresveratrol 4'-sulfate)

SMILES for HMDB0240502 (Dihydroresveratrol 4'-sulfate)

INCHI for HMDB0240502 (Dihydroresveratrol 4'-sulfate)

Structure for HMDB0240502 (Dihydroresveratrol 4'-sulfate)

3D Structure for HMDB0240502 (Dihydroresveratrol 4'-sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra