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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-08 15:24:50 UTC

Update Date

2022-03-07 03:18:16 UTC

HMDB ID

HMDB0240454

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate

Description

4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate, also known as 4-hydroxy-5-[3-hydroxy-4-(sulfooxy)phenyl]pentanoate, belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail. Based on a literature review very few articles have been published on 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate.

Structure

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

HMDB0240454
     RDKit          3D
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate
 34 34  0  0  0  0  0  0  0  0999 V2000
   -5.2825   -0.7005   -0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013    0.2194   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3737    0.4722    1.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490    0.9971   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674    0.1965   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830   -0.2045    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680   -0.9731    1.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560   -1.0506    0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751   -0.4311    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -0.6023   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654   -0.0469   -1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    0.6930   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620    1.2203   -1.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292    0.3636   -1.2495 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.0465   -0.9795   -1.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961    1.1316   -2.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8967    0.1941    0.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    0.8690    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804    1.6206    1.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2492    0.3114    1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1183    1.2867    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8120    1.3647   -1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298    1.9308   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872   -0.7682   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    0.7114   -1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676    0.6942    1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543   -1.8050    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691   -1.3953    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -1.9891    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -1.1666   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992   -0.1980   -2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9164   -0.7732    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318    1.7410    2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281    0.4637    2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  2  0
 20  9  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 17 32  1  0
 19 33  1  0
 20 34  1  0
M  END


  Mrv1652310081917242D          

 20 20  0  0  0  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 19 10  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  2  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240454

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
GSTPJGFSDIEVSY-UHFFFAOYSA-N

> <FORMULA>
C11H14O8S

> <MOLECULAR_WEIGHT>
306.29

> <EXACT_MASS>
306.040938585

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
28.0701389149719

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-5-[3-hydroxy-4-(sulfooxy)phenyl]pentanoic acid

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-0.8117229263250724

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8246706394247494

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1285166540148817

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7535900520552916

> <JCHEM_POLAR_SURFACE_AREA>
141.35999999999999

> <JCHEM_REFRACTIVITY>
66.7917

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-5-[3-hydroxy-4-(sulfooxy)phenyl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240454
     RDKit          3D
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate
 34 34  0  0  0  0  0  0  0  0999 V2000
   -5.2825   -0.7005   -0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013    0.2194   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3737    0.4722    1.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490    0.9971   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674    0.1965   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830   -0.2045    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680   -0.9731    1.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560   -1.0506    0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751   -0.4311    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -0.6023   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654   -0.0469   -1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    0.6930   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620    1.2203   -1.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292    0.3636   -1.2495 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.0465   -0.9795   -1.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961    1.1316   -2.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8967    0.1941    0.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    0.8690    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804    1.6206    1.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2492    0.3114    1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1183    1.2867    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8120    1.3647   -1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298    1.9308   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872   -0.7682   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    0.7114   -1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676    0.6942    1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543   -1.8050    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691   -1.3953    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -1.9891    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -1.1666   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992   -0.1980   -2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9164   -0.7732    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318    1.7410    2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281    0.4637    2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  2  0
 20  9  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 17 32  1  0
 19 33  1  0
 20 34  1  0
M  END

HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-19         0                                  
HETATM    1  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -5.335   7.700   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -4.001   5.390   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.208  11.550   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.128  11.550   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668  10.010   0.000  0.00  0.00           O+0
HETATM   20  S   UNK     0       6.668  11.550   0.000  0.00  0.00           S+0
CONECT    1    3    7                                                       
CONECT    2    4    8                                                       
CONECT    3    1   10                                                       
CONECT    4    2   11                                                       
CONECT    5    7    8                                                       
CONECT    6    7    9                                                       
CONECT    7    1    5    6                                                  
CONECT    8    2    5   12                                                  
CONECT    9    6   10   13                                                  
CONECT   10    3    9   19                                                  
CONECT   11    4   14   15                                                  
CONECT   12    8                                                            
CONECT   13    9                                                            
CONECT   14   11                                                            
CONECT   15   11                                                            
CONECT   16   20                                                            
CONECT   17   20                                                            
CONECT   18   20                                                            
CONECT   19   10   20                                                       
CONECT   20   16   17   18   19                                             
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0240454
HETATM    1  O1  UNL     1      -5.282  -0.700  -0.843  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.801   0.219  -0.142  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.374   0.472   1.093  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.649   0.997  -0.652  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.367   0.196  -0.616  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.083  -0.204   0.815  1.00  0.00           C  
HETATM    7  O3  UNL     1      -3.168  -0.973   1.243  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.856  -1.051   0.928  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.375  -0.431   0.462  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.709  -0.602  -0.875  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.865  -0.047  -1.398  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.722   0.693  -0.614  1.00  0.00           C  
HETATM   13  O4  UNL     1       3.862   1.220  -1.203  1.00  0.00           O  
HETATM   14  S1  UNL     1       5.329   0.364  -1.250  1.00  0.00           S  
HETATM   15  O5  UNL     1       5.046  -0.979  -1.889  1.00  0.00           O  
HETATM   16  O6  UNL     1       6.296   1.132  -2.115  1.00  0.00           O  
HETATM   17  O7  UNL     1       5.897   0.194   0.303  1.00  0.00           O  
HETATM   18  C10 UNL     1       2.403   0.869   0.708  1.00  0.00           C  
HETATM   19  O8  UNL     1       3.280   1.621   1.490  1.00  0.00           O  
HETATM   20  C11 UNL     1       1.249   0.311   1.218  1.00  0.00           C  
HETATM   21  H1  UNL     1      -5.118   1.287   1.638  1.00  0.00           H  
HETATM   22  H2  UNL     1      -3.812   1.365  -1.699  1.00  0.00           H  
HETATM   23  H3  UNL     1      -3.530   1.931  -0.037  1.00  0.00           H  
HETATM   24  H4  UNL     1      -2.587  -0.768  -1.161  1.00  0.00           H  
HETATM   25  H5  UNL     1      -1.529   0.711  -1.082  1.00  0.00           H  
HETATM   26  H6  UNL     1      -2.068   0.694   1.459  1.00  0.00           H  
HETATM   27  H7  UNL     1      -3.154  -1.805   0.700  1.00  0.00           H  
HETATM   28  H8  UNL     1      -0.769  -1.395   1.979  1.00  0.00           H  
HETATM   29  H9  UNL     1      -1.061  -1.989   0.333  1.00  0.00           H  
HETATM   30  H10 UNL     1       0.099  -1.167  -1.566  1.00  0.00           H  
HETATM   31  H11 UNL     1       2.099  -0.198  -2.442  1.00  0.00           H  
HETATM   32  H12 UNL     1       5.916  -0.773   0.510  1.00  0.00           H  
HETATM   33  H13 UNL     1       3.032   1.741   2.463  1.00  0.00           H  
HETATM   34  H14 UNL     1       1.028   0.464   2.242  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7    8   26
CONECT    7   27
CONECT    8    9   28   29
CONECT    9   10   10   20
CONECT   10   11   30
CONECT   11   12   12   31
CONECT   12   13   18
CONECT   13   14
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   17   32
CONECT   18   19   20   20
CONECT   19   33
CONECT   20   34
END

HMDB0240454
     RDKit          3D
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate
 34 34  0  0  0  0  0  0  0  0999 V2000
   -5.2825   -0.7005   -0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013    0.2194   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3737    0.4722    1.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490    0.9971   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674    0.1965   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830   -0.2045    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680   -0.9731    1.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560   -1.0506    0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751   -0.4311    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -0.6023   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654   -0.0469   -1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    0.6930   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620    1.2203   -1.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292    0.3636   -1.2495 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.0465   -0.9795   -1.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961    1.1316   -2.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8967    0.1941    0.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    0.8690    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804    1.6206    1.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2492    0.3114    1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1183    1.2867    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8120    1.3647   -1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298    1.9308   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872   -0.7682   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    0.7114   -1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676    0.6942    1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543   -1.8050    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691   -1.3953    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -1.9891    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -1.1666   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992   -0.1980   -2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9164   -0.7732    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318    1.7410    2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281    0.4637    2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  2  0
 20  9  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 17 32  1  0
 19 33  1  0
 20 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valerate 4'-sulfate	Generator
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valerate 4'-sulphate	Generator
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfuric acid	Generator
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulphuric acid	Generator
4-Hydroxy-5-[3-hydroxy-4-(sulfooxy)phenyl]pentanoate	HMDB
4-Hydroxy-5-[3-hydroxy-4-(sulphooxy)phenyl]pentanoate	HMDB
4-Hydroxy-5-[3-hydroxy-4-(sulphooxy)phenyl]pentanoic acid	HMDB

Chemical Formula

C₁₁H₁₄O₈S

Average Molecular Weight

306.29

Monoisotopic Molecular Weight

306.040938585

IUPAC Name

4-hydroxy-5-[3-hydroxy-4-(sulfooxy)phenyl]pentanoic acid

Traditional Name

4-hydroxy-5-[3-hydroxy-4-(sulfooxy)phenyl]pentanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

GSTPJGFSDIEVSY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Sulfated fatty acids

Alternative Parents

Substituents

Sulfated fatty acid
Phenylsulfate
Arylsulfate
Medium-chain hydroxy acid
Phenoxy compound
Medium-chain fatty acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Hydroxy fatty acid
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240454)

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0240454)

Tea

Tea products (HMDB: HMDB0240454)

Nut

Nuts (HMDB: HMDB0240454)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0240454)

Fruit

Berries (HMDB: HMDB0240454)

Pome

Apple (HMDB: HMDB0240454)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.85	ALOGPS
logP	-0.81	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	66.79 m³·mol⁻¹	ChemAxon
Polarizability	28.07 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
DeepCCS	[M+H]+	168.245	30932474
DeepCCS	[M-H]-	165.887	30932474
DeepCCS	[M-2H]-	198.773	30932474
DeepCCS	[M+Na]+	174.338	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	4.16 minutes	32390414
Predicted by Siyang on May 30, 2022	10.2949 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.11 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1191.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	228.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	100.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	73.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	316.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	357.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	247.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	701.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	312.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1143.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	217.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	219.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	462.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	211.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	314.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate	OC(CCC(O)=O)CC1=CC(O)=C(OS(O)(=O)=O)C=C1	4784.3	Standard polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate	OC(CCC(O)=O)CC1=CC(O)=C(OS(O)(=O)=O)C=C1	2260.7	Standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate	OC(CCC(O)=O)CC1=CC(O)=C(OS(O)(=O)=O)C=C1	2672.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,1TMS,isomer #1	C[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(OS(=O)(=O)O)C(O)=C1	2675.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,1TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OS(=O)(=O)O)C(O)=C1	2632.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,1TMS,isomer #3	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)O)=CC=C1OS(=O)(=O)O	2662.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,1TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CC(O)CCC(=O)O)C=C1O	2698.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OS(=O)(=O)O)C(O)=C1)O[Si](C)(C)C	2604.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,2TMS,isomer #2	C[Si](C)(C)OC1=CC(CC(CCC(=O)O)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O	2648.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,2TMS,isomer #3	C[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C1	2666.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,2TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C1	2627.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,2TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C1	2615.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,2TMS,isomer #6	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)O)=CC=C1OS(=O)(=O)O[Si](C)(C)C	2679.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	2595.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C1)O[Si](C)(C)C	2603.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,3TMS,isomer #3	C[Si](C)(C)OC1=CC(CC(CCC(=O)O)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C	2652.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2623.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	2645.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	2867.1	Standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	3149.5	Standard polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(OS(=O)(=O)O)C(O)=C1	2950.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OS(=O)(=O)O)C(O)=C1	2935.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)O)=CC=C1OS(=O)(=O)O	2947.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CC(O)CCC(=O)O)C=C1O	2935.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(OS(=O)(=O)O)C(O)=C1)O[Si](C)(C)C(C)(C)C	3154.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O	3175.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C1	3170.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1	3144.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C1	3128.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)O)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3162.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3344.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C1)O[Si](C)(C)C(C)(C)C	3318.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3367.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3326.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3514.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3862.7	Standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3370.6	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-(3',4'-dihydroxyphenyl)-valeric acid 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 - 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate 10V, Negative-QTOF	splash10-0a4i-0069000000-a89a768b43ee48d21900	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate 20V, Negative-QTOF	splash10-05mo-1090000000-9b0a97d2acd9b572c70c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate 40V, Negative-QTOF	splash10-0002-9160000000-91bdef1d046bf98bb6ab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate 10V, Positive-QTOF	splash10-0a4r-0091000000-3d3dfdc8fc6bf54409ec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate 20V, Positive-QTOF	splash10-0avi-0690000000-186d446781d0f16b2259	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate 40V, Positive-QTOF	splash10-052r-1900000000-e6148deb0f10d59c9c66	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093636

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

156960872

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate (HMDB0240454)

MOL for HMDB0240454 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate)

3D MOL for HMDB0240454 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate)

3D SDF for HMDB0240454 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate)

3D-SDF for HMDB0240454 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate)

PDB for HMDB0240454 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate)

3D PDB for HMDB0240454 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate)

SMILES for HMDB0240454 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate)

INCHI for HMDB0240454 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate)

Structure for HMDB0240454 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate)

3D Structure for HMDB0240454 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid 4'-sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra