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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:42:26 UTC

Update Date

2022-03-07 02:57:12 UTC

HMDB ID

HMDB0041780

Secondary Accession Numbers

HMDB41780

Metabolite Identification

Common Name

trans-Resveratrol 3,4'-disulfate

Description

trans-Resveratrol 3,4'-disulfate 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 trans-Resveratrol 3,4'-disulfate.

Structure

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

HMDB0041780
     RDKit          3D
trans-Resveratrol 3,4'-disulfate
 37 38  0  0  0  0  0  0  0  0999 V2000
   -6.0550   -0.6397   -2.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8515    0.2091   -1.1849 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.3631   -0.7265   -0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1326    0.9459   -1.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7888    1.2914   -0.4479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4610    1.0518   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362    1.3424   -1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059    1.0628   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477    0.4919    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759    0.1857    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    0.4084    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    0.0945    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -0.4769    1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203   -0.7594    2.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065   -1.3379    3.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249   -0.4664    1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083    0.1025    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4815    0.3848   -0.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9657   -0.8248   -1.9580 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.4424   -0.8427   -2.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2982   -0.5078   -3.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -2.3266   -1.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169    0.3789   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028    0.2030    1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091    0.4799    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4218    1.7484   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643    1.7850   -2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075    1.3025   -1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -0.2619    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422    0.8651   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065   -0.7180    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496   -2.3317    3.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7508   -0.6784    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625   -2.2451   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856    0.8245   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477   -0.2521    2.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9064    0.2374    1.7203 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
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 17 23  2  0
  9 24  1  0
 24 25  2  0
 25  6  1  0
 23 12  1  0
  4 26  1  0
  7 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 22 34  1  0
 23 35  1  0
 24 36  1  0
 25 37  1  0
M  END


  Mrv1652310101810512D          

 25 26  0  0  0  0            999 V2000
   -2.6010   -1.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -1.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0298   -1.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0298   -0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010   -0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721   -0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569    1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444    0.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -2.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    1.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2901   -3.0286    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1066   -3.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673   -3.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -4.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    2.0999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    2.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    2.0999    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
  8  9  1  0  0  0  0
 11  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
  2 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 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
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041780

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O9S2/c15-12-7-11(8-14(9-12)23-25(19,20)21)2-1-10-3-5-13(6-4-10)22-24(16,17)18/h1-9,15H,(H,16,17,18)(H,19,20,21)/b2-1+

> <INCHI_KEY>
DHYDAGFKCXRMSL-OWOJBTEDSA-N

> <FORMULA>
C14H12O9S2

> <MOLECULAR_WEIGHT>
388.37

> <EXACT_MASS>
387.992273362

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
35.58952782902455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3-hydroxy-5-[(E)-2-[4-(sulfooxy)phenyl]ethenyl]phenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
2.4517641936666665

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.8600855825399574

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4935105256868786

> <JCHEM_PKA_STRONGEST_BASIC>
-6.542670022098982

> <JCHEM_POLAR_SURFACE_AREA>
147.42999999999998

> <JCHEM_REFRACTIVITY>
87.43909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3-hydroxy-5-[(E)-2-[4-(sulfooxy)phenyl]ethenyl]phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041780
     RDKit          3D
trans-Resveratrol 3,4'-disulfate
 37 38  0  0  0  0  0  0  0  0999 V2000
   -6.0550   -0.6397   -2.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8515    0.2091   -1.1849 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.3631   -0.7265   -0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1326    0.9459   -1.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7888    1.2914   -0.4479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4610    1.0518   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362    1.3424   -1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059    1.0628   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477    0.4919    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759    0.1857    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    0.4084    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    0.0945    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -0.4769    1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203   -0.7594    2.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065   -1.3379    3.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249   -0.4664    1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083    0.1025    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4815    0.3848   -0.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9657   -0.8248   -1.9580 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.4424   -0.8427   -2.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2982   -0.5078   -3.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -2.3266   -1.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169    0.3789   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028    0.2030    1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091    0.4799    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4218    1.7484   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643    1.7850   -2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075    1.3025   -1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -0.2619    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422    0.8651   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065   -0.7180    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496   -2.3317    3.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7508   -0.6784    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625   -2.2451   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856    0.8245   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477   -0.2521    2.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9064    0.2374    1.7203 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
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 17 23  2  0
  9 24  1  0
 24 25  2  0
 25  6  1  0
 23 12  1  0
  4 26  1  0
  7 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 22 34  1  0
 23 35  1  0
 24 36  1  0
 25 37  1  0
M  END

HEADER    PROTEIN                                 10-OCT-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-18         0                                  
HETATM    1  C   UNK     0      -4.855  -2.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.189  -3.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.522  -2.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.522  -0.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.189   0.070   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.855  -0.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.521   0.070   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.188  -0.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.854   0.070   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.813   0.070   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.480  -0.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.854   1.610   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.480   2.380   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.813   1.610   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -8.856   0.070   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -6.189  -4.550   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.147   2.380   0.000  0.00  0.00           O+0
HETATM   18  S   UNK     0      -6.142  -5.653   0.000  0.00  0.00           S+0
HETATM   19  O   UNK     0      -7.666  -5.614   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.419  -5.654   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.150  -7.510   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0       3.147   3.920   0.000  0.00  0.00           S+0
HETATM   23  O   UNK     0       3.147   5.460   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.687   3.920   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.607   3.920   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   11   12                                                  
CONECT   10   11   14                                                       
CONECT   11    9   10                                                       
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   10   13   17                                                  
CONECT   15    4                                                            
CONECT   16    2   18                                                       
CONECT   17   14   22                                                       
CONECT   18   16   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   17   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0041780
HETATM    1  O1  UNL     1      -6.055  -0.640  -2.158  1.00  0.00           O  
HETATM    2  S1  UNL     1      -6.851   0.209  -1.185  1.00  0.00           S  
HETATM    3  O2  UNL     1      -7.363  -0.726  -0.112  1.00  0.00           O  
HETATM    4  O3  UNL     1      -8.133   0.946  -1.931  1.00  0.00           O  
HETATM    5  O4  UNL     1      -5.789   1.291  -0.448  1.00  0.00           O  
HETATM    6  C1  UNL     1      -4.461   1.052  -0.198  1.00  0.00           C  
HETATM    7  C2  UNL     1      -3.436   1.342  -1.069  1.00  0.00           C  
HETATM    8  C3  UNL     1      -2.106   1.063  -0.730  1.00  0.00           C  
HETATM    9  C4  UNL     1      -1.748   0.492   0.470  1.00  0.00           C  
HETATM   10  C5  UNL     1      -0.376   0.186   0.859  1.00  0.00           C  
HETATM   11  C6  UNL     1       0.692   0.408   0.131  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.064   0.095   0.537  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.392  -0.477   1.745  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.720  -0.759   2.090  1.00  0.00           C  
HETATM   15  O5  UNL     1       4.006  -1.338   3.323  1.00  0.00           O  
HETATM   16  C10 UNL     1       4.725  -0.466   1.218  1.00  0.00           C  
HETATM   17  C11 UNL     1       4.408   0.102   0.014  1.00  0.00           C  
HETATM   18  O6  UNL     1       5.482   0.385  -0.849  1.00  0.00           O  
HETATM   19  S2  UNL     1       5.966  -0.825  -1.958  1.00  0.00           S  
HETATM   20  O7  UNL     1       7.442  -0.843  -2.144  1.00  0.00           O  
HETATM   21  O8  UNL     1       5.298  -0.508  -3.264  1.00  0.00           O  
HETATM   22  O9  UNL     1       5.500  -2.327  -1.364  1.00  0.00           O  
HETATM   23  C12 UNL     1       3.117   0.379  -0.326  1.00  0.00           C  
HETATM   24  C13 UNL     1      -2.803   0.203   1.344  1.00  0.00           C  
HETATM   25  C14 UNL     1      -4.109   0.480   1.006  1.00  0.00           C  
HETATM   26  H1  UNL     1      -8.422   1.748  -1.442  1.00  0.00           H  
HETATM   27  H2  UNL     1      -3.664   1.785  -2.010  1.00  0.00           H  
HETATM   28  H3  UNL     1      -1.307   1.302  -1.439  1.00  0.00           H  
HETATM   29  H4  UNL     1      -0.232  -0.262   1.829  1.00  0.00           H  
HETATM   30  H5  UNL     1       0.542   0.865  -0.859  1.00  0.00           H  
HETATM   31  H6  UNL     1       1.607  -0.718   2.454  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.050  -2.332   3.484  1.00  0.00           H  
HETATM   33  H8  UNL     1       5.751  -0.678   1.471  1.00  0.00           H  
HETATM   34  H9  UNL     1       4.662  -2.245  -0.816  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.886   0.825  -1.273  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.548  -0.252   2.307  1.00  0.00           H  
HETATM   37  H12 UNL     1      -4.906   0.237   1.720  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   26
CONECT    5    6
CONECT    6    7    7   25
CONECT    7    8   27
CONECT    8    9    9   28
CONECT    9   10   24
CONECT   10   11   11   29
CONECT   11   12   30
CONECT   12   13   13   23
CONECT   13   14   31
CONECT   14   15   16   16
CONECT   15   32
CONECT   16   17   33
CONECT   17   18   23   23
CONECT   18   19
CONECT   19   20   20   21   21
CONECT   19   22
CONECT   22   34
CONECT   23   35
CONECT   24   25   25   36
CONECT   25   37
END

HMDB0041780
     RDKit          3D
trans-Resveratrol 3,4'-disulfate
 37 38  0  0  0  0  0  0  0  0999 V2000
   -6.0550   -0.6397   -2.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8515    0.2091   -1.1849 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.3631   -0.7265   -0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1326    0.9459   -1.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7888    1.2914   -0.4479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4610    1.0518   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362    1.3424   -1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059    1.0628   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477    0.4919    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759    0.1857    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    0.4084    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    0.0945    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -0.4769    1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203   -0.7594    2.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065   -1.3379    3.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249   -0.4664    1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083    0.1025    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4815    0.3848   -0.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9657   -0.8248   -1.9580 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.4424   -0.8427   -2.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2982   -0.5078   -3.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -2.3266   -1.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169    0.3789   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028    0.2030    1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091    0.4799    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4218    1.7484   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643    1.7850   -2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075    1.3025   -1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -0.2619    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422    0.8651   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065   -0.7180    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496   -2.3317    3.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7508   -0.6784    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625   -2.2451   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856    0.8245   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477   -0.2521    2.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9064    0.2374    1.7203 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
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 17 23  2  0
  9 24  1  0
 24 25  2  0
 25  6  1  0
 23 12  1  0
  4 26  1  0
  7 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 22 34  1  0
 23 35  1  0
 24 36  1  0
 25 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
trans-Resveratrol 3,4'-disulfuric acid	Generator
trans-Resveratrol 3,4'-disulphate	Generator
trans-Resveratrol 3,4'-disulphuric acid	Generator
{4-[(e)-2-[3-hydroxy-5-(sulfooxy)phenyl]ethenyl]phenyl}oxidanesulfonate	HMDB
{4-[(e)-2-[3-hydroxy-5-(sulphooxy)phenyl]ethenyl]phenyl}oxidanesulphonate	HMDB
{4-[(e)-2-[3-hydroxy-5-(sulphooxy)phenyl]ethenyl]phenyl}oxidanesulphonic acid	HMDB

Chemical Formula

C₁₄H₁₂O₉S₂

Average Molecular Weight

388.37

Monoisotopic Molecular Weight

387.992273362

IUPAC Name

{3-hydroxy-5-[(E)-2-[4-(sulfooxy)phenyl]ethenyl]phenyl}oxidanesulfonic acid

Traditional Name

{3-hydroxy-5-[(E)-2-[4-(sulfooxy)phenyl]ethenyl]phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C14H12O9S2/c15-12-7-11(8-14(9-12)23-25(19,20)21)2-1-10-3-5-13(6-4-10)22-24(16,17)18/h1-9,15H,(H,16,17,18)(H,19,20,21)/b2-1+

InChI Key

DHYDAGFKCXRMSL-OWOJBTEDSA-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
Styrene
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

Not Available

Blood (HMDB: HMDB0041780)
Urine (HMDB: HMDB0041780)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 18435437)

Excreta

Biofluid or Excreta

Urine (PMID: 18435437)

Cellular substructure

Extracellular (HMDB: HMDB0041780)
Cytoplasm (HMDB: HMDB0041780)

Source

Endogenous

Endogenous (HMDB: HMDB0041780)

Plant

Plant (HMDB: HMDB0041780)

Exogenous

Food

Food (HMDB: HMDB0041780)

Not Available

Nutrient (HMDB: HMDB0041780)

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	0.067 g/L	ALOGPS
logP	-0.87	ALOGPS
logP	2.45	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.43 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	87.44 m³·mol⁻¹	ChemAxon
Polarizability	35.59 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]+	192.085	30932474
DeepCCS	[M-H]-	189.727	30932474
DeepCCS	[M-2H]-	223.971	30932474
DeepCCS	[M+Na]+	199.199	30932474
AllCCS	[M+H]+	184.8	32859911
AllCCS	[M+H-H2O]+	181.8	32859911
AllCCS	[M+NH4]+	187.5	32859911
AllCCS	[M+Na]+	188.3	32859911
AllCCS	[M-H]-	176.0	32859911
AllCCS	[M+Na-2H]-	175.8	32859911
AllCCS	[M+HCOO]-	175.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
trans-Resveratrol 3,4'-disulfate	OC1=CC(OS(O)(=O)=O)=CC(\C=C\C2=CC=C(OS(O)(=O)=O)C=C2)=C1	6131.4	Standard polar	33892256
trans-Resveratrol 3,4'-disulfate	OC1=CC(OS(O)(=O)=O)=CC(\C=C\C2=CC=C(OS(O)(=O)=O)C=C2)=C1	2919.2	Standard non polar	33892256
trans-Resveratrol 3,4'-disulfate	OC1=CC(OS(O)(=O)=O)=CC(\C=C\C2=CC=C(OS(O)(=O)=O)C=C2)=C1	3652.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
trans-Resveratrol 3,4'-disulfate,1TMS,isomer #1	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O)C=C2)=CC(OS(=O)(=O)O)=C1	3558.5	Semi standard non polar	33892256
trans-Resveratrol 3,4'-disulfate,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)OC1=CC(O)=CC(/C=C/C2=CC=C(OS(=O)(=O)O)C=C2)=C1	3587.7	Semi standard non polar	33892256
trans-Resveratrol 3,4'-disulfate,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(/C=C/C2=CC(O)=CC(OS(=O)(=O)O)=C2)C=C1	3588.9	Semi standard non polar	33892256
trans-Resveratrol 3,4'-disulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)=CC(OS(=O)(=O)O)=C1	3525.9	Semi standard non polar	33892256
trans-Resveratrol 3,4'-disulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)=CC(OS(=O)(=O)O)=C1	3384.9	Standard non polar	33892256
trans-Resveratrol 3,4'-disulfate,2TMS,isomer #2	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O)C=C2)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1	3524.7	Semi standard non polar	33892256
trans-Resveratrol 3,4'-disulfate,2TMS,isomer #2	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O)C=C2)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1	3390.0	Standard non polar	33892256
trans-Resveratrol 3,4'-disulfate,2TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(/C=C/C2=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C2)C=C1	3530.4	Semi standard non polar	33892256
trans-Resveratrol 3,4'-disulfate,2TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(/C=C/C2=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C2)C=C1	3395.4	Standard non polar	33892256
trans-Resveratrol 3,4'-disulfate,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(OS(=O)(=O)O[Si](C)(C)C)=C1	3454.6	Semi standard non polar	33892256
trans-Resveratrol 3,4'-disulfate,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(OS(=O)(=O)O[Si](C)(C)C)=C1	3476.0	Standard non polar	33892256
trans-Resveratrol 3,4'-disulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O)C=C2)=CC(OS(=O)(=O)O)=C1	3851.6	Semi standard non polar	33892256
trans-Resveratrol 3,4'-disulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(O)=CC(/C=C/C2=CC=C(OS(=O)(=O)O)C=C2)=C1	3833.5	Semi standard non polar	33892256
trans-Resveratrol 3,4'-disulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(/C=C/C2=CC(O)=CC(OS(=O)(=O)O)=C2)C=C1	3839.6	Semi standard non polar	33892256
trans-Resveratrol 3,4'-disulfate,2TBDMS,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(OS(=O)(=O)O)=C1	4051.3	Semi standard non polar	33892256
trans-Resveratrol 3,4'-disulfate,2TBDMS,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(OS(=O)(=O)O)=C1	3909.0	Standard non polar	33892256
trans-Resveratrol 3,4'-disulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O)C=C2)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	4057.4	Semi standard non polar	33892256
trans-Resveratrol 3,4'-disulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(OS(=O)(=O)O)C=C2)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	3913.8	Standard non polar	33892256
trans-Resveratrol 3,4'-disulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(/C=C/C2=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2)C=C1	4012.0	Semi standard non polar	33892256
trans-Resveratrol 3,4'-disulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(/C=C/C2=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C2)C=C1	3933.8	Standard non polar	33892256
trans-Resveratrol 3,4'-disulfate,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(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	4186.0	Semi standard non polar	33892256
trans-Resveratrol 3,4'-disulfate,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(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	4272.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - trans-Resveratrol 3,4'-disulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0069000000-d38579d4cc611bb35a5c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-Resveratrol 3,4'-disulfate GC-MS (1 TMS) - 70eV, Positive	splash10-01ej-2009200000-9b4cc8c0c00c6f70c011	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-Resveratrol 3,4'-disulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-Resveratrol 3,4'-disulfate 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 - trans-Resveratrol 3,4'-disulfate 10V, Positive-QTOF	splash10-000i-0039000000-f2a4030239b4352e5041	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Resveratrol 3,4'-disulfate 20V, Positive-QTOF	splash10-0006-0195000000-fc352d72661e5355ba46	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Resveratrol 3,4'-disulfate 40V, Positive-QTOF	splash10-01t9-5950000000-18fbdad5fc916e9961cb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Resveratrol 3,4'-disulfate 10V, Negative-QTOF	splash10-000i-0009000000-d0317463e8c25c201f55	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Resveratrol 3,4'-disulfate 20V, Negative-QTOF	splash10-0a4i-0069000000-a21cd061b78b2979bd41	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Resveratrol 3,4'-disulfate 40V, Negative-QTOF	splash10-0059-3091000000-6c1f7dcd7e308ed4295a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Resveratrol 3,4'-disulfate 10V, Positive-QTOF	splash10-052r-0019000000-d77fc1ea278be934fc66	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Resveratrol 3,4'-disulfate 20V, Positive-QTOF	splash10-002f-0091000000-e48c4113b389d7d6b906	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Resveratrol 3,4'-disulfate 40V, Positive-QTOF	splash10-03g1-0690000000-e812b58f48ea60a0c525	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Resveratrol 3,4'-disulfate 10V, Negative-QTOF	splash10-000i-0009000000-4b720e962eaf33585c05	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Resveratrol 3,4'-disulfate 20V, Negative-QTOF	splash10-000i-1009000000-18423343ec7e0cca0d83	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Resveratrol 3,4'-disulfate 40V, Negative-QTOF	splash10-001i-9136000000-51b915a42e18a805c9c6	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 1003	18435437	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 1003	18435437	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

FDB029953

KNApSAcK ID

Not Available

Chemspider ID

25068570

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46855052

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 trans-Resveratrol 3,4'-disulfate (HMDB0041780)

MOL for HMDB0041780 (trans-Resveratrol 3,4'-disulfate)

3D MOL for HMDB0041780 (trans-Resveratrol 3,4'-disulfate)

3D SDF for HMDB0041780 (trans-Resveratrol 3,4'-disulfate)

3D-SDF for HMDB0041780 (trans-Resveratrol 3,4'-disulfate)

PDB for HMDB0041780 (trans-Resveratrol 3,4'-disulfate)

3D PDB for HMDB0041780 (trans-Resveratrol 3,4'-disulfate)

SMILES for HMDB0041780 (trans-Resveratrol 3,4'-disulfate)

INCHI for HMDB0041780 (trans-Resveratrol 3,4'-disulfate)

Structure for HMDB0041780 (trans-Resveratrol 3,4'-disulfate)

3D Structure for HMDB0041780 (trans-Resveratrol 3,4'-disulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra