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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-04-09 21:17:26 UTC

Update Date

2021-09-14 15:25:43 UTC

HMDB ID

HMDB0059978

Secondary Accession Numbers

HMDB59978

Metabolite Identification

Common Name

4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate

Description

4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate is an extremely weak basic (essentially neutral) compound (based on its pKa). These are fatty acids in which the chain bears an hydroxyl group.

Structure

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

HMDB0059979
     RDKit          3D
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate III
 34 34  0  0  0  0  0  0  0  0999 V2000
    2.5347    0.1154   -1.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964   -0.4647   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984   -0.4747    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019    0.2928    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832    0.2091    1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258    0.7888    2.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891    1.0058    1.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1488    0.5436    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725   -0.4300    1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923   -0.9051    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0278   -0.4098   -0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587   -0.8954   -1.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1062    0.5623   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785    1.0990   -2.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726    1.0407   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0996   -1.1255   -0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280   -1.2133   -1.7886 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.3790   -1.9531   -1.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.0530   -2.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905    0.2783   -2.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    0.0527    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -1.5108    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691   -0.0654   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519    1.3835    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766   -0.8447    2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678    1.5239    2.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173    1.0047    2.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043    2.0670    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648   -0.8302    2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7185   -1.6693    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133   -0.5624   -2.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736    0.8562   -3.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574    1.8004   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9805    0.7834   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  2 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 15  8  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  9 29  1  0
 10 30  1  0
 12 31  1  0
 14 32  1  0
 15 33  1  0
 20 34  1  0
M  END


  Mrv1652304062013112D          

 20 20  0  0  0  0            999 V2000
   -0.2062    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7786   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9220   -1.4437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9220   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7189   -1.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1355   -0.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059978

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CCC(=O)OS(O)(=O)=O)CC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O8S/c12-8(2-4-11(15)19-20(16,17)18)5-7-1-3-9(13)10(14)6-7/h1,3,6,8,12-14H,2,4-5H2,(H,16,17,18)

> <INCHI_KEY>
VVUTYASUIRQDDR-UHFFFAOYSA-N

> <FORMULA>
C11H14O8S

> <MOLECULAR_WEIGHT>
306.289

> <EXACT_MASS>
306.040938114

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
28.41192776350498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sulfo 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoate

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-1.3717131208749356

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.43971845937221

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.993265654731161

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7389412784929306

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
67.0785

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfo 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059979
     RDKit          3D
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate III
 34 34  0  0  0  0  0  0  0  0999 V2000
    2.5347    0.1154   -1.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964   -0.4647   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984   -0.4747    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019    0.2928    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832    0.2091    1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258    0.7888    2.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891    1.0058    1.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1488    0.5436    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725   -0.4300    1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923   -0.9051    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0278   -0.4098   -0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587   -0.8954   -1.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1062    0.5623   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785    1.0990   -2.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726    1.0407   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0996   -1.1255   -0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280   -1.2133   -1.7886 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.3790   -1.9531   -1.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.0530   -2.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905    0.2783   -2.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    0.0527    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -1.5108    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691   -0.0654   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519    1.3835    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766   -0.8447    2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678    1.5239    2.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173    1.0047    2.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043    2.0670    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648   -0.8302    2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7185   -1.6693    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133   -0.5624   -2.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736    0.8562   -3.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574    1.8004   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9805    0.7834   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  2 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 15  8  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  9 29  1  0
 10 30  1  0
 12 31  1  0
 14 32  1  0
 15 33  1  0
 20 34  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0      -0.385   0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.719  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.719  -1.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.385  -2.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.949  -1.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.949  -0.385   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.385   1.925   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.282   0.385   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.052  -2.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.386  -1.925   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.720  -2.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.053  -1.925   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.387  -2.695   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.386  -0.385   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -9.721  -1.925   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -8.387  -4.235   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0     -11.054  -2.695   0.000  0.00  0.00           S+0
HETATM   18  O   UNK     0     -11.054  -4.235   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0     -12.542  -3.094   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -11.453  -1.207   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    8                                                  
CONECT    7    1                                                            
CONECT    8    6                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   15   16                                                  
CONECT   14   10                                                            
CONECT   15   13   17                                                       
CONECT   16   13                                                            
CONECT   17   15   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0059978
HETATM    1  O1  UNL     1       2.670   1.051   0.025  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.966   0.048  -0.654  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.006  -1.068  -0.754  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.739  -0.789   0.037  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.170  -1.998  -0.137  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.558  -3.096   0.377  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.413  -1.885   0.702  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.237  -0.714   0.391  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.236  -0.772  -0.557  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.028   0.319  -0.868  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.823   1.527  -0.210  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.643   2.616  -0.548  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.830   1.602   0.739  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.605   2.785   1.408  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.040   0.486   1.040  1.00  0.00           C  
HETATM   16  O5  UNL     1       4.181  -0.002  -1.298  1.00  0.00           O  
HETATM   17  S1  UNL     1       5.286   1.312  -1.168  1.00  0.00           S  
HETATM   18  O6  UNL     1       6.532   0.987  -1.939  1.00  0.00           O  
HETATM   19  O7  UNL     1       4.657   2.574  -1.660  1.00  0.00           O  
HETATM   20  O8  UNL     1       5.763   1.513   0.446  1.00  0.00           O  
HETATM   21  H1  UNL     1       1.704  -1.259  -1.826  1.00  0.00           H  
HETATM   22  H2  UNL     1       2.487  -2.008  -0.418  1.00  0.00           H  
HETATM   23  H3  UNL     1       1.023  -0.770   1.112  1.00  0.00           H  
HETATM   24  H4  UNL     1       0.272   0.131  -0.319  1.00  0.00           H  
HETATM   25  H5  UNL     1      -0.363  -2.228  -1.193  1.00  0.00           H  
HETATM   26  H6  UNL     1       1.215  -2.795   1.037  1.00  0.00           H  
HETATM   27  H7  UNL     1      -1.072  -1.852   1.770  1.00  0.00           H  
HETATM   28  H8  UNL     1      -1.967  -2.836   0.598  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.424  -1.689  -1.087  1.00  0.00           H  
HETATM   30  H10 UNL     1      -4.808   0.287  -1.603  1.00  0.00           H  
HETATM   31  H11 UNL     1      -4.539   3.516  -0.103  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.079   3.645   1.301  1.00  0.00           H  
HETATM   33  H13 UNL     1      -1.282   0.629   1.798  1.00  0.00           H  
HETATM   34  H14 UNL     1       5.501   0.731   0.996  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6    7   25
CONECT    6   26
CONECT    7    8   27   28
CONECT    8    9    9   15
CONECT    9   10   29
CONECT   10   11   11   30
CONECT   11   12   13
CONECT   12   31
CONECT   13   14   15   15
CONECT   14   32
CONECT   15   33
CONECT   16   17
CONECT   17   18   18   19   19
CONECT   17   20
CONECT   20   34
END

HMDB0059979
     RDKit          3D
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate III
 34 34  0  0  0  0  0  0  0  0999 V2000
    2.5347    0.1154   -1.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964   -0.4647   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984   -0.4747    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019    0.2928    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832    0.2091    1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258    0.7888    2.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891    1.0058    1.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1488    0.5436    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725   -0.4300    1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923   -0.9051    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0278   -0.4098   -0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587   -0.8954   -1.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1062    0.5623   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785    1.0990   -2.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726    1.0407   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0996   -1.1255   -0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280   -1.2133   -1.7886 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.3790   -1.9531   -1.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.0530   -2.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905    0.2783   -2.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    0.0527    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -1.5108    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691   -0.0654   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519    1.3835    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766   -0.8447    2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678    1.5239    2.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173    1.0047    2.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043    2.0670    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648   -0.8302    2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7185   -1.6693    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133   -0.5624   -2.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736    0.8562   -3.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574    1.8004   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9805    0.7834   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  2 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 15  8  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  9 29  1  0
 10 30  1  0
 12 31  1  0
 14 32  1  0
 15 33  1  0
 20 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Hydroxy-5-(dihydroxyphenyl)-valerate-O-sulfate	Generator
4-Hydroxy-5-(dihydroxyphenyl)-valerate-O-sulphate	Generator
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulfuric acid	Generator
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphuric acid	Generator
SulfO 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoic acid	Generator
SulphO 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoate	Generator
SulphO 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoic acid	Generator

Chemical Formula

C₁₁H₁₄O₈S

Average Molecular Weight

306.289

Monoisotopic Molecular Weight

306.040938114

IUPAC Name

sulfo 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoate

Traditional Name

sulfo 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoate

CAS Registry Number

Not Available

SMILES

OC(CCC(=O)OS(O)(=O)=O)CC1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C11H14O8S/c12-8(2-4-11(15)19-20(16,17)18)5-7-1-3-9(13)10(14)6-7/h1,3,6,8,12-14H,2,4-5H2,(H,16,17,18)

InChI Key

VVUTYASUIRQDDR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Sulfuric acid ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Carboxylic acid salt
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organooxygen compound
Organic salt
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 22827565)

Source

Endogenous

Endogenous (HMDB: HMDB0059978)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

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
Water Solubility	1.45 g/L	ALOGPS
logP	-0.5	ALOGPS
logP	-1.4	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	67.08 m³·mol⁻¹	ChemAxon
Polarizability	28.41 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	169.53	31661259
DarkChem	[M-H]-	163.714	31661259
DeepCCS	[M+H]+	166.487	30932474
DeepCCS	[M-H]-	164.13	30932474
DeepCCS	[M-2H]-	197.015	30932474
DeepCCS	[M+Na]+	172.581	30932474
AllCCS	[M+H]+	166.7	32859911
AllCCS	[M+H-H2O]+	163.4	32859911
AllCCS	[M+NH4]+	169.6	32859911
AllCCS	[M+Na]+	170.5	32859911
AllCCS	[M-H]-	163.1	32859911
AllCCS	[M+Na-2H]-	163.3	32859911
AllCCS	[M+HCOO]-	163.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate	OC(CCC(=O)OS(O)(=O)=O)CC1=CC(O)=C(O)C=C1	4845.8	Standard polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate	OC(CCC(=O)OS(O)(=O)=O)CC1=CC(O)=C(O)C=C1	2054.6	Standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate	OC(CCC(=O)OS(O)(=O)=O)CC1=CC(O)=C(O)C=C1	2672.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,1TMS,isomer #1	C[Si](C)(C)OC(CCC(=O)OS(=O)(=O)O)CC1=CC=C(O)C(O)=C1	2616.2	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,1TMS,isomer #1	C[Si](C)(C)OC(CCC(=O)OS(=O)(=O)O)CC1=CC=C(O)C(O)=C1	2616.2	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,1TMS,isomer #2	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OS(=O)(=O)O)=CC=C1O	2595.3	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,1TMS,isomer #2	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OS(=O)(=O)O)=CC=C1O	2595.3	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OS(=O)(=O)O)C=C1O	2614.3	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OS(=O)(=O)O)C=C1O	2614.3	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,1TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)OC(=O)CCC(O)CC1=CC=C(O)C(O)=C1	2712.7	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,1TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)OC(=O)CCC(O)CC1=CC=C(O)C(O)=C1	2712.7	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OS(=O)(=O)O)O[Si](C)(C)C)C=C1O	2592.6	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OS(=O)(=O)O)O[Si](C)(C)C)C=C1O	2592.6	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,2TMS,isomer #2	C[Si](C)(C)OC1=CC(CC(CCC(=O)OS(=O)(=O)O)O[Si](C)(C)C)=CC=C1O	2566.9	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,2TMS,isomer #2	C[Si](C)(C)OC1=CC(CC(CCC(=O)OS(=O)(=O)O)O[Si](C)(C)C)=CC=C1O	2566.9	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,2TMS,isomer #3	C[Si](C)(C)OC(CCC(=O)OS(=O)(=O)O[Si](C)(C)C)CC1=CC=C(O)C(O)=C1	2622.2	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,2TMS,isomer #3	C[Si](C)(C)OC(CCC(=O)OS(=O)(=O)O[Si](C)(C)C)CC1=CC=C(O)C(O)=C1	2622.2	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OS(=O)(=O)O)C=C1O[Si](C)(C)C	2569.0	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OS(=O)(=O)O)C=C1O[Si](C)(C)C	2569.0	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,2TMS,isomer #5	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OS(=O)(=O)O[Si](C)(C)C)=CC=C1O	2617.1	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,2TMS,isomer #5	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OS(=O)(=O)O[Si](C)(C)C)=CC=C1O	2617.1	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OS(=O)(=O)O[Si](C)(C)C)C=C1O	2641.6	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OS(=O)(=O)O[Si](C)(C)C)C=C1O	2641.6	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OS(=O)(=O)O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	2578.5	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OS(=O)(=O)O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	2578.5	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)C=C1O	2638.4	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)C=C1O	2638.4	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,3TMS,isomer #3	C[Si](C)(C)OC1=CC(CC(CCC(=O)OS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	2609.6	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,3TMS,isomer #3	C[Si](C)(C)OC1=CC(CC(CCC(=O)OS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	2609.6	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OS(=O)(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	2635.7	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OS(=O)(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	2635.7	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)C=C1O[Si](C)(C)C	2655.5	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)C=C1O[Si](C)(C)C	2960.5	Standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)C=C1O[Si](C)(C)C	3178.5	Standard polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCC(=O)OS(=O)(=O)O)CC1=CC=C(O)C(O)=C1	2890.4	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCC(=O)OS(=O)(=O)O)CC1=CC=C(O)C(O)=C1	2890.4	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OS(=O)(=O)O)=CC=C1O	2875.2	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OS(=O)(=O)O)=CC=C1O	2875.2	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OS(=O)(=O)O)C=C1O	2898.3	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OS(=O)(=O)O)C=C1O	2898.3	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)CCC(O)CC1=CC=C(O)C(O)=C1	2955.2	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)CCC(O)CC1=CC=C(O)C(O)=C1	2955.2	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)C=C1O	3130.1	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)C=C1O	3130.1	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)OS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)=CC=C1O	3097.5	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)OS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)=CC=C1O	3097.5	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC1=CC=C(O)C(O)=C1	3083.3	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC1=CC=C(O)C(O)=C1	3083.3	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OS(=O)(=O)O)C=C1O[Si](C)(C)C(C)(C)C	3096.1	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OS(=O)(=O)O)C=C1O[Si](C)(C)C(C)(C)C	3096.1	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	3094.3	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	3094.3	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1O	3139.7	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1O	3139.7	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3333.0	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3333.0	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1O	3353.2	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1O	3353.2	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	3303.2	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	3303.2	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3333.7	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3333.7	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3551.7	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3972.4	Standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3408.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0910000000-101d5f1e95bc5a201487	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-5222690000-523f6098c027e35593e8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate 10V, Positive-QTOF	splash10-059i-0391000000-2be55a1e053edfdc12b5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate 20V, Positive-QTOF	splash10-05a5-4940000000-b49ec0549704993fc1f0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate 40V, Positive-QTOF	splash10-08mi-3900000000-bef5f90973333d7ec2a9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate 10V, Negative-QTOF	splash10-0a4i-1149000000-7a2bc350dd9944f6c9a8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate 20V, Negative-QTOF	splash10-0a4i-3592000000-70d5a1de71b8be7745b3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate 40V, Negative-QTOF	splash10-001i-9310000000-f2a480b021feb0054b48	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate 10V, Positive-QTOF	splash10-0a4i-0489000000-4fdf9ed48e8ec9d6b0ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate 20V, Positive-QTOF	splash10-05fr-1910000000-11e347480cd667d1e454	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate 40V, Positive-QTOF	splash10-0abc-2910000000-eec2ea6503d288e4c210	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate 10V, Negative-QTOF	splash10-0a4i-0029000000-94a34a484f506ba39368	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate 20V, Negative-QTOF	splash10-0002-9100000000-c1be62bd60af0b6b95ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate 40V, Negative-QTOF	splash10-006t-8900000000-4b2e641da67980c19eaf	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
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, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
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, 1000 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, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22827565	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769796

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

van der Hooft JJ, de Vos RC, Mihaleva V, Bino RJ, Ridder L, de Roo N, Jacobs DM, van Duynhoven JP, Vervoort J: Structural elucidation and quantification of phenolic conjugates present in human urine after tea intake. Anal Chem. 2012 Aug 21;84(16):7263-71. doi: 10.1021/ac3017339. Epub 2012 Aug 2. [PubMed:22827565 ]

Showing metabocard for 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate (HMDB0059978)

MOL for HMDB0059978 (4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate)

3D MOL for HMDB0059978 (4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate)

3D SDF for HMDB0059978 (4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate)

3D-SDF for HMDB0059978 (4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate)

PDB for HMDB0059978 (4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate)

3D PDB for HMDB0059978 (4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate)

SMILES for HMDB0059978 (4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate)

INCHI for HMDB0059978 (4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate)

Structure for HMDB0059978 (4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate)

3D Structure for HMDB0059978 (4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra