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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 03:37:57 UTC

Update Date

2022-03-07 02:57:10 UTC

HMDB ID

HMDB0041714

Secondary Accession Numbers

HMDB41714

Metabolite Identification

Common Name

cis-Resveratrol 4'-sulfate

Description

cis-Resveratrol 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 cis-Resveratrol 4'-sulfate.

Structure

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

HMDB0041714
     RDKit          3D
cis-Resveratrol 4'-sulfate
 33 34  0  0  0  0  0  0  0  0999 V2000
    6.1594    2.6757    0.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976    1.8933   -0.3032 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.6282    2.6937   -1.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622    0.4460   -0.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7903    1.6822    0.7410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888    0.7554    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -0.4972    1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448   -1.4147    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620   -1.1755    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970   -2.2635   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753   -2.2823   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567   -1.1716    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216   -0.0329    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282    1.0117    0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094    2.1413    1.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1630    0.9297    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3437   -0.1987   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5017   -0.2723   -1.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4324   -1.2265   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425    0.0799   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530    1.0492   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765   -0.1256   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8085   -0.7899    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567   -2.4042    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3776   -3.2930   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705   -3.2997   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876    0.0531    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759    2.8911    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779    1.7403    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4318    0.0888   -2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464   -2.0858   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013    0.3651   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    2.0369   -0.5692 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  2  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
 11 26  1  0
 13 27  1  0
 15 28  1  0
 16 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
 21 33  1  0
M  END


  Mrv0541 02271201282D          

 21 22  0  0  0  0            999 V2000
   -5.7018    0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7018   -0.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4163   -0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1307   -0.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1307    0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4163    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4163    1.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7018    2.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8452   -0.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -0.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873    1.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729    0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584    1.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729    2.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    0.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294    0.8840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    1.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169    0.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419    1.5985    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
  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  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
  8 11  1  0  0  0  0
 15 11  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
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041714

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O6S/c15-12-7-11(8-13(16)9-12)2-1-10-3-5-14(6-4-10)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/b2-1-

> <INCHI_KEY>
KOTTWDFKZULRPN-UPHRSURJSA-N

> <FORMULA>
C14H12O6S

> <MOLECULAR_WEIGHT>
308.306

> <EXACT_MASS>
308.035458806

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.99335452455039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
2.9270775399999995

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.157354540033946

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1090043031469756

> <JCHEM_PKA_STRONGEST_BASIC>
-5.678025730951874

> <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

> <JCHEM_REFRACTIVITY>
77.44729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041714
     RDKit          3D
cis-Resveratrol 4'-sulfate
 33 34  0  0  0  0  0  0  0  0999 V2000
    6.1594    2.6757    0.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976    1.8933   -0.3032 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.6282    2.6937   -1.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622    0.4460   -0.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7903    1.6822    0.7410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888    0.7554    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -0.4972    1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448   -1.4147    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620   -1.1755    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970   -2.2635   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753   -2.2823   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567   -1.1716    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216   -0.0329    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282    1.0117    0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094    2.1413    1.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1630    0.9297    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3437   -0.1987   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5017   -0.2723   -1.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4324   -1.2265   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425    0.0799   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530    1.0492   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765   -0.1256   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8085   -0.7899    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567   -2.4042    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3776   -3.2930   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705   -3.2997   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876    0.0531    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759    2.8911    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779    1.7403    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4318    0.0888   -2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464   -2.0858   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013    0.3651   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    2.0369   -0.5692 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  2  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
 11 26  1  0
 13 27  1  0
 15 28  1  0
 16 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
 21 33  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     -10.643   0.880   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.643  -0.660   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.977  -1.430   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.311  -0.660   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.311   0.880   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.977   1.650   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.977   3.190   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.643   3.960   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -14.644  -1.430   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -9.310  -1.430   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -9.310   3.190   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.976   0.880   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.642   1.650   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.642   3.190   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.976   3.960   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.310   1.650   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.309   0.880   0.000  0.00  0.00           O+0
HETATM   18  S   UNK     0      -3.975   1.650   0.000  0.00  0.00           S+0
HETATM   19  O   UNK     0      -2.641   2.420   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.205   0.316   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.745   2.984   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7   11                                                       
CONECT    9    4                                                            
CONECT   10    2                                                            
CONECT   11    8   15   16                                                  
CONECT   12   13   16                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   11   14                                                       
CONECT   16   11   12                                                       
CONECT   17   13   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0041714
HETATM    1  O1  UNL     1       6.159   2.676   0.407  1.00  0.00           O  
HETATM    2  S1  UNL     1       5.098   1.893  -0.303  1.00  0.00           S  
HETATM    3  O2  UNL     1       4.628   2.694  -1.479  1.00  0.00           O  
HETATM    4  O3  UNL     1       5.762   0.446  -0.817  1.00  0.00           O  
HETATM    5  O4  UNL     1       3.790   1.682   0.741  1.00  0.00           O  
HETATM    6  C1  UNL     1       2.789   0.755   0.556  1.00  0.00           C  
HETATM    7  C2  UNL     1       2.933  -0.497   1.092  1.00  0.00           C  
HETATM    8  C3  UNL     1       1.945  -1.415   0.912  1.00  0.00           C  
HETATM    9  C4  UNL     1       0.762  -1.176   0.206  1.00  0.00           C  
HETATM   10  C5  UNL     1      -0.097  -2.263  -0.030  1.00  0.00           C  
HETATM   11  C6  UNL     1      -1.375  -2.282  -0.110  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.257  -1.172   0.056  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.122  -0.033   0.783  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.028   1.012   0.787  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.809   2.141   1.561  1.00  0.00           O  
HETATM   16  C10 UNL     1      -4.163   0.930   0.014  1.00  0.00           C  
HETATM   17  C11 UNL     1      -4.344  -0.199  -0.735  1.00  0.00           C  
HETATM   18  O6  UNL     1      -5.502  -0.272  -1.517  1.00  0.00           O  
HETATM   19  C12 UNL     1      -3.432  -1.226  -0.727  1.00  0.00           C  
HETATM   20  C13 UNL     1       0.642   0.080  -0.320  1.00  0.00           C  
HETATM   21  C14 UNL     1       1.653   1.049  -0.147  1.00  0.00           C  
HETATM   22  H1  UNL     1       5.977  -0.126  -0.047  1.00  0.00           H  
HETATM   23  H2  UNL     1       3.809  -0.790   1.658  1.00  0.00           H  
HETATM   24  H3  UNL     1       2.057  -2.404   1.335  1.00  0.00           H  
HETATM   25  H4  UNL     1       0.378  -3.293  -0.178  1.00  0.00           H  
HETATM   26  H5  UNL     1      -1.871  -3.300  -0.332  1.00  0.00           H  
HETATM   27  H6  UNL     1      -1.288   0.053   1.439  1.00  0.00           H  
HETATM   28  H7  UNL     1      -3.476   2.891   1.553  1.00  0.00           H  
HETATM   29  H8  UNL     1      -4.878   1.740   0.009  1.00  0.00           H  
HETATM   30  H9  UNL     1      -5.432   0.089  -2.452  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.646  -2.086  -1.346  1.00  0.00           H  
HETATM   32  H11 UNL     1      -0.201   0.365  -0.929  1.00  0.00           H  
HETATM   33  H12 UNL     1       1.539   2.037  -0.569  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   11   25
CONECT   11   12   26
CONECT   12   13   13   19
CONECT   13   14   27
CONECT   14   15   16   16
CONECT   15   28
CONECT   16   17   29
CONECT   17   18   19   19
CONECT   18   30
CONECT   19   31
CONECT   20   21   21   32
CONECT   21   33
END

HMDB0041714
     RDKit          3D
cis-Resveratrol 4'-sulfate
 33 34  0  0  0  0  0  0  0  0999 V2000
    6.1594    2.6757    0.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976    1.8933   -0.3032 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.6282    2.6937   -1.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622    0.4460   -0.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7903    1.6822    0.7410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888    0.7554    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -0.4972    1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448   -1.4147    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620   -1.1755    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970   -2.2635   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753   -2.2823   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567   -1.1716    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216   -0.0329    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282    1.0117    0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094    2.1413    1.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1630    0.9297    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3437   -0.1987   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5017   -0.2723   -1.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4324   -1.2265   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425    0.0799   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530    1.0492   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765   -0.1256   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8085   -0.7899    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567   -2.4042    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3776   -3.2930   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705   -3.2997   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876    0.0531    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759    2.8911    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779    1.7403    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4318    0.0888   -2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464   -2.0858   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013    0.3651   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    2.0369   -0.5692 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  2  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
 11 26  1  0
 13 27  1  0
 15 28  1  0
 16 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
 21 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
cis-Resveratrol 4'-sulfuric acid	Generator
cis-Resveratrol 4'-sulphate	Generator
cis-Resveratrol 4'-sulphuric acid	Generator
{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}oxidanesulfonate	HMDB
{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}oxidanesulphonate	HMDB
{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}oxidanesulphonic acid	HMDB

Chemical Formula

C₁₄H₁₂O₆S

Average Molecular Weight

308.306

Monoisotopic Molecular Weight

308.035458806

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC1=CC(\C=C/C2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1

InChI Identifier

InChI=1S/C14H12O6S/c15-12-7-11(8-13(16)9-12)2-1-10-3-5-14(6-4-10)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/b2-1-

InChI Key

KOTTWDFKZULRPN-UPHRSURJSA-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
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Organic sulfuric acid or derivatives
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (HMDB: HMDB0041714)

Excreta

Biofluid or Excreta

Urine (PMID: 17170057)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Cellular substructure

Extracellular (HMDB: HMDB0041714)
Cytoplasm (HMDB: HMDB0041714)

Source

Endogenous

Endogenous (HMDB: HMDB0041714)

Plant

Plant (HMDB: HMDB0041714)

Exogenous

Food

Food (HMDB: HMDB0041714)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0041714)

Fruit

Grapes (HMDB: HMDB0041714)

Not Available

Nutrient (HMDB: HMDB0041714)

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	0.13 g/L	ALOGPS
logP	0.65	ALOGPS
logP	2.93	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-2.1	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	4	ChemAxon
Refractivity	77.45 m³·mol⁻¹	ChemAxon
Polarizability	28.99 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]+	174.558	30932474
DeepCCS	[M-H]-	172.163	30932474
DeepCCS	[M-2H]-	206.127	30932474
DeepCCS	[M+Na]+	181.723	30932474
AllCCS	[M+H]+	169.3	32859911
AllCCS	[M+H-H2O]+	165.7	32859911
AllCCS	[M+NH4]+	172.6	32859911
AllCCS	[M+Na]+	173.5	32859911
AllCCS	[M-H]-	164.4	32859911
AllCCS	[M+Na-2H]-	164.0	32859911
AllCCS	[M+HCOO]-	163.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
cis-Resveratrol 4'-sulfate	OC1=CC(\C=C/C2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1	5382.6	Standard polar	33892256
cis-Resveratrol 4'-sulfate	OC1=CC(\C=C/C2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1	2667.5	Standard non polar	33892256
cis-Resveratrol 4'-sulfate	OC1=CC(\C=C/C2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1	3206.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
cis-Resveratrol 4'-sulfate,1TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OS(=O)(=O)O)C=C2)=C1	3094.0	Semi standard non polar	33892256
cis-Resveratrol 4'-sulfate,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(/C=C\C2=CC(O)=CC(O)=C2)C=C1	3122.4	Semi standard non polar	33892256
cis-Resveratrol 4'-sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OS(=O)(=O)O)C=C2)=CC(O[Si](C)(C)C)=C1	3058.8	Semi standard non polar	33892256
cis-Resveratrol 4'-sulfate,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)=C1	3071.7	Semi standard non polar	33892256
cis-Resveratrol 4'-sulfate,3TMS,isomer #1	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C1	3056.6	Semi standard non polar	33892256
cis-Resveratrol 4'-sulfate,3TMS,isomer #1	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C1	3046.5	Standard non polar	33892256
cis-Resveratrol 4'-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OS(=O)(=O)O)C=C2)=C1	3387.4	Semi standard non polar	33892256
cis-Resveratrol 4'-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(/C=C\C2=CC(O)=CC(O)=C2)C=C1	3379.0	Semi standard non polar	33892256
cis-Resveratrol 4'-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OS(=O)(=O)O)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	3647.7	Semi standard non polar	33892256
cis-Resveratrol 4'-sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)=C1	3572.0	Semi standard non polar	33892256
cis-Resveratrol 4'-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=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	3798.6	Semi standard non polar	33892256
cis-Resveratrol 4'-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=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	3807.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Resveratrol 4'-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0591000000-a3e240c4db1beff2736f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Resveratrol 4'-sulfate GC-MS (2 TMS) - 70eV, Positive	splash10-00di-6009400000-e650440a9f010a2fe251	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Resveratrol 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 - cis-Resveratrol 4'-sulfate 10V, Positive-QTOF	splash10-0a4i-0129000000-1df5826c673ce3bc762d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Resveratrol 4'-sulfate 20V, Positive-QTOF	splash10-06vl-0391000000-4237938c77636500221d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Resveratrol 4'-sulfate 40V, Positive-QTOF	splash10-03kj-4910000000-1ce17af93980065572cc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Resveratrol 4'-sulfate 10V, Negative-QTOF	splash10-0a4i-0019000000-db2083edcf874f6c5c37	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Resveratrol 4'-sulfate 20V, Negative-QTOF	splash10-056r-0093000000-cbd81cff6fdf06faf980	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Resveratrol 4'-sulfate 40V, Negative-QTOF	splash10-057j-3690000000-54de6125e6797baaca5a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Resveratrol 4'-sulfate 10V, Positive-QTOF	splash10-0a4i-0009000000-67937b4a5be1e07937ce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Resveratrol 4'-sulfate 20V, Positive-QTOF	splash10-054o-0192000000-19787d5e3640cd18e218	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Resveratrol 4'-sulfate 40V, Positive-QTOF	splash10-005a-0920000000-cbb7751c6cb913216149	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Resveratrol 4'-sulfate 10V, Negative-QTOF	splash10-0a4i-0009000000-7d00b2c608a324ecaddf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Resveratrol 4'-sulfate 20V, Negative-QTOF	splash10-0a4i-0009000000-3629bb025c442fa080cf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Resveratrol 4'-sulfate 40V, Negative-QTOF	splash10-0ab9-5879000000-f0821b98e41a63cf2b15	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 998	17170057	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

FDB029880

KNApSAcK ID

Not Available

Chemspider ID

30777611

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

97107241

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

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 cis-Resveratrol 4'-sulfate (HMDB0041714)

MOL for HMDB0041714 (cis-Resveratrol 4'-sulfate)

3D MOL for HMDB0041714 (cis-Resveratrol 4'-sulfate)

3D SDF for HMDB0041714 (cis-Resveratrol 4'-sulfate)

3D-SDF for HMDB0041714 (cis-Resveratrol 4'-sulfate)

PDB for HMDB0041714 (cis-Resveratrol 4'-sulfate)

3D PDB for HMDB0041714 (cis-Resveratrol 4'-sulfate)

SMILES for HMDB0041714 (cis-Resveratrol 4'-sulfate)

INCHI for HMDB0041714 (cis-Resveratrol 4'-sulfate)

Structure for HMDB0041714 (cis-Resveratrol 4'-sulfate)

3D Structure for HMDB0041714 (cis-Resveratrol 4'-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra