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Showing metabocard for 4-Hydroxyphenylacetic acid sulfate (HMDB0304906)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-29 18:41:11 UTC
Update Date2022-09-22 18:34:38 UTC
HMDB IDHMDB0304906
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Hydroxyphenylacetic acid sulfate
Description4-Hydroxyphenylacetic acid sulfate, also known as sulfO 2-(4-hydroxyphenyl)acetic acid, belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. Based on a literature review a significant number of articles have been published on 4-Hydroxyphenylacetic acid sulfate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304906 (4-Hydroxyphenylacetic acid sulfate)


  Mrv1652309292120422D          

 15 15  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
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3D MOL for HMDB0304906 (4-Hydroxyphenylacetic acid sulfate)

HMDB0304906
     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
    1.5285    0.0379   -0.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5760   -0.3912    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481   -0.5676    1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649   -0.1796    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287   -1.1418   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681   -0.7719   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761    0.5044   -0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3257    0.8686   -1.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958    1.4503   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410    1.1098    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251   -0.7057    0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063   -0.5107    0.0149 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.9278   -0.6954   -1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2012   -1.5583    0.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9191    0.9906    0.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306    0.0711    2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449   -1.6417    1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539   -2.1744   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026   -1.5160   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2332    0.8030   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239    2.4746   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035    1.8498    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    1.6943    0.2067 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 10  4  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 15 23  1  0
M  END
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3D SDF for HMDB0304906 (4-Hydroxyphenylacetic acid sulfate)


  Mrv1652309292120422D          

 15 15  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304906

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O6S/c9-7-3-1-6(2-4-7)5-8(10)14-15(11,12)13/h1-4,9H,5H2,(H,11,12,13)

> <INCHI_KEY>
BVUMIHICABFWGS-UHFFFAOYSA-N

> <FORMULA>
C8H8O6S

> <MOLECULAR_WEIGHT>
232.21

> <EXACT_MASS>
232.004159152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
20.024661148329717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sulfo 2-(4-hydroxyphenyl)acetate

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
0.8321154373333334

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.496407427414905

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.113593612096973

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958557329433799

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
49.6251

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfo (4-hydroxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0304906 (4-Hydroxyphenylacetic acid sulfate)

HMDB0304906
     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
    1.5285    0.0379   -0.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5760   -0.3912    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481   -0.5676    1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649   -0.1796    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287   -1.1418   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681   -0.7719   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761    0.5044   -0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3257    0.8686   -1.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958    1.4503   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410    1.1098    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251   -0.7057    0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063   -0.5107    0.0149 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.9278   -0.6954   -1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2012   -1.5583    0.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9191    0.9906    0.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306    0.0711    2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449   -1.6417    1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539   -2.1744   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026   -1.5160   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2332    0.8030   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239    2.4746   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035    1.8498    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    1.6943    0.2067 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 10  4  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 15 23  1  0
M  END
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PDB for HMDB0304906 (4-Hydroxyphenylacetic acid sulfate)

HEADER    PROTEIN                                 29-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.000   6.160   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0      -1.334   6.930   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0      -2.667   7.700   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.104   5.596   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.564   8.264   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    3                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0304906 (4-Hydroxyphenylacetic acid sulfate)

COMPND    HMDB0304906
HETATM    1  O1  UNL     1       1.528   0.038  -0.730  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.576  -0.391   0.449  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.348  -0.568   1.297  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.865  -0.180   0.571  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.529  -1.142  -0.164  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.668  -0.772  -0.843  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.176   0.504  -0.827  1.00  0.00           C  
HETATM    8  O2  UNL     1      -4.326   0.869  -1.516  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.496   1.450  -0.086  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.341   1.110   0.613  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.825  -0.706   0.959  1.00  0.00           O  
HETATM   12  S1  UNL     1       4.206  -0.511   0.015  1.00  0.00           S  
HETATM   13  O4  UNL     1       3.928  -0.695  -1.450  1.00  0.00           O  
HETATM   14  O5  UNL     1       5.201  -1.558   0.432  1.00  0.00           O  
HETATM   15  O6  UNL     1       4.919   0.991   0.212  1.00  0.00           O  
HETATM   16  H1  UNL     1       0.531   0.071   2.208  1.00  0.00           H  
HETATM   17  H2  UNL     1       0.345  -1.642   1.586  1.00  0.00           H  
HETATM   18  H3  UNL     1      -1.154  -2.174  -0.202  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.203  -1.516  -1.426  1.00  0.00           H  
HETATM   20  H5  UNL     1      -5.233   0.803  -1.073  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.824   2.475  -0.017  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.804   1.850   1.197  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.210   1.694   0.207  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4   16   17
CONECT    4    5    5   10
CONECT    5    6   18
CONECT    6    7    7   19
CONECT    7    8    9
CONECT    8   20
CONECT    9   10   10   21
CONECT   10   22
CONECT   11   12
CONECT   12   13   13   14   14
CONECT   12   15
CONECT   15   23
END
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SMILES for HMDB0304906 (4-Hydroxyphenylacetic acid sulfate)

OC1=CC=C(CC(=O)OS(O)(=O)=O)C=C1
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INCHI for HMDB0304906 (4-Hydroxyphenylacetic acid sulfate)

InChI=1S/C8H8O6S/c9-7-3-1-6(2-4-7)5-8(10)14-15(11,12)13/h1-4,9H,5H2,(H,11,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Hydroxyphenylacetate sulfateGenerator
4-Hydroxyphenylacetate sulphateGenerator
4-Hydroxyphenylacetic acid sulfuric acidGenerator
4-Hydroxyphenylacetic acid sulphuric acidGenerator
SulfO 2-(4-hydroxyphenyl)acetic acidHMDB
SulphO 2-(4-hydroxyphenyl)acetateHMDB
SulphO 2-(4-hydroxyphenyl)acetic acidHMDB
Chemical FormulaC8H8O6S
Average Molecular Weight232.21
Monoisotopic Molecular Weight232.004159152
IUPAC Namesulfo 2-(4-hydroxyphenyl)acetate
Traditional Namesulfo (4-hydroxyphenyl)acetate
CAS Registry NumberNot Available
SMILES
OC1=CC=C(CC(=O)OS(O)(=O)=O)C=C1
InChI Identifier
InChI=1S/C8H8O6S/c9-7-3-1-6(2-4-7)5-8(10)14-15(11,12)13/h1-4,9H,5H2,(H,11,12,13)
InChI KeyBVUMIHICABFWGS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1-hydroxy-2-unsubstituted benzenoids
Direct Parent1-hydroxy-2-unsubstituted benzenoids
Alternative Parents
Substituents
  • 1-hydroxy-2-unsubstituted benzenoid
  • Sulfuric acid ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Organic sulfuric acid or derivatives
  • Carboxylic acid salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.6ALOGPS
logP0.83ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)-2.1ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.9 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity49.63 m³·mol⁻¹ChemAxon
Polarizability20.02 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+148.82532859911
AllCCS[M+H-H2O]+144.96732859911
AllCCS[M+Na]+153.44332859911
AllCCS[M+NH4]+152.41132859911
AllCCS[M-H]-143.7932859911
AllCCS[M+Na-2H]-144.21732859911
AllCCS[M+HCOO]-144.77532859911
DeepCCS[M+H]+146.36130932474
DeepCCS[M-H]-143.96530932474
DeepCCS[M-2H]-177.27730932474
DeepCCS[M+Na]+152.29230932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.6747 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.27 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1197.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid376.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid61.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid229.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid96.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid364.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid447.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)375.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid821.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid213.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1447.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid246.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid268.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate961.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA239.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water497.4 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Hydroxyphenylacetic acid sulfate,1TMS,isomer #1C[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O)C=C12013.0Semi standard non polar33892256
4-Hydroxyphenylacetic acid sulfate,1TMS,isomer #1C[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O)C=C12061.4Standard non polar33892256
4-Hydroxyphenylacetic acid sulfate,1TMS,isomer #1C[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O)C=C13139.7Standard polar33892256
4-Hydroxyphenylacetic acid sulfate,1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)OC(=O)CC1=CC=C(O)C=C12088.2Semi standard non polar33892256
4-Hydroxyphenylacetic acid sulfate,1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)OC(=O)CC1=CC=C(O)C=C12061.2Standard non polar33892256
4-Hydroxyphenylacetic acid sulfate,1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)OC(=O)CC1=CC=C(O)C=C13182.2Standard polar33892256
4-Hydroxyphenylacetic acid sulfate,2TMS,isomer #1C[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O[Si](C)(C)C)C=C12103.4Semi standard non polar33892256
4-Hydroxyphenylacetic acid sulfate,2TMS,isomer #1C[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O[Si](C)(C)C)C=C12177.3Standard non polar33892256
4-Hydroxyphenylacetic acid sulfate,2TMS,isomer #1C[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O[Si](C)(C)C)C=C12755.9Standard polar33892256
4-Hydroxyphenylacetic acid sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O)C=C12278.8Semi standard non polar33892256
4-Hydroxyphenylacetic acid sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O)C=C12338.9Standard non polar33892256
4-Hydroxyphenylacetic acid sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O)C=C13208.1Standard polar33892256
4-Hydroxyphenylacetic acid sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)CC1=CC=C(O)C=C12316.4Semi standard non polar33892256
4-Hydroxyphenylacetic acid sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)CC1=CC=C(O)C=C12340.3Standard non polar33892256
4-Hydroxyphenylacetic acid sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)CC1=CC=C(O)C=C13165.1Standard polar33892256
4-Hydroxyphenylacetic acid sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12574.8Semi standard non polar33892256
4-Hydroxyphenylacetic acid sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12715.2Standard non polar33892256
4-Hydroxyphenylacetic acid sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12864.7Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129846758
PDB IDNot Available
ChEBI ID149607
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Correia MSP, Jain A, Alotaibi W, Young Tie Yang P, Rodriguez-Mateos A, Globisch D: Comparative dietary sulfated metabolome analysis reveals unknown metabolic interactions of the gut microbiome and the human host. Free Radic Biol Med. 2020 Nov 20;160:745-754. doi: 10.1016/j.freeradbiomed.2020.09.006. Epub 2020 Sep 11. [PubMed:32927015 ]