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Showing metabocard for Methyl-4-hydroxybenzoate sulfate (HMDB0168668)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-10-09 06:31:30 UTC
Update Date2022-09-22 18:34:31 UTC
HMDB IDHMDB0168668
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethyl-4-hydroxybenzoate sulfate
DescriptionMethyl-4-hydroxybenzoate sulfate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review very few articles have been published on Methyl-4-hydroxybenzoate sulfate.
Structure
Data?1573749951
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0168668 (Methyl-4-hydroxybenzoate sulfate)


  Mrv1652311141917322D          

 15 15  0  0  0  0            999 V2000
    9.6973   -4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4116   -5.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1263   -4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1263   -4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4116   -3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973   -4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9828   -5.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8407   -3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5552   -4.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2695   -3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8407   -2.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6807   -4.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8557   -4.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2684   -4.8919    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5538   -5.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  8 11  2  0  0  0  0
 14 13  2  0  0  0  0
 14 12  2  0  0  0  0
 15 14  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
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3D MOL for HMDB0168668 (Methyl-4-hydroxybenzoate sulfate)

HMDB0168668
     RDKit          3D
Methyl-4-hydroxybenzoate sulfate
 23 23  0  0  0  0  0  0  0  0999 V2000
   -4.6792    0.5651    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2726    0.3462    0.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350   -0.0968   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489   -0.3047   -1.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943   -0.3239   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4193   -0.0983    0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9463   -0.2996    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821   -0.7407   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568   -0.9458    0.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762    0.3715   -0.2793 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.5340    0.1973   -1.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110    1.6607   -0.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3880    0.3638    0.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012   -0.9652   -1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.7647   -1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9534    0.9236   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146    1.3366    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228   -0.3498    0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9808    0.2521    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4707   -0.1186    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140    1.2499    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -1.3170   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859   -0.9416   -2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  8 14  1  0
 14 15  2  0
 15  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  6 19  1  0
  7 20  1  0
 13 21  1  0
 14 22  1  0
 15 23  1  0
M  END
Download

3D SDF for HMDB0168668 (Methyl-4-hydroxybenzoate sulfate)


  Mrv1652311141917322D          

 15 15  0  0  0  0            999 V2000
    9.6973   -4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4116   -5.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1263   -4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1263   -4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4116   -3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973   -4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9828   -5.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8407   -3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5552   -4.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2695   -3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8407   -2.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6807   -4.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8557   -4.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2684   -4.8919    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5538   -5.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  8 11  2  0  0  0  0
 14 13  2  0  0  0  0
 14 12  2  0  0  0  0
 15 14  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0168668

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O6S/c1-13-8(9)6-2-4-7(5-3-6)14-15(10,11)12/h2-5H,1H3,(H,10,11,12)

> <INCHI_KEY>
IBEAHXYYSZWGED-UHFFFAOYSA-N

> <FORMULA>
C8H8O6S

> <MOLECULAR_WEIGHT>
232.21

> <EXACT_MASS>
232.004159152

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
20.50227901643526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(methoxycarbonyl)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
1.1978441120000003

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.425983588212449

> <JCHEM_PKA_STRONGEST_BASIC>
-6.880656864062879

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
50.05600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(methoxycarbonyl)phenyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0168668 (Methyl-4-hydroxybenzoate sulfate)

HMDB0168668
     RDKit          3D
Methyl-4-hydroxybenzoate sulfate
 23 23  0  0  0  0  0  0  0  0999 V2000
   -4.6792    0.5651    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2726    0.3462    0.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350   -0.0968   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489   -0.3047   -1.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943   -0.3239   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4193   -0.0983    0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9463   -0.2996    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821   -0.7407   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568   -0.9458    0.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762    0.3715   -0.2793 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.5340    0.1973   -1.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110    1.6607   -0.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3880    0.3638    0.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012   -0.9652   -1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.7647   -1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9534    0.9236   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146    1.3366    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228   -0.3498    0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9808    0.2521    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4707   -0.1186    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140    1.2499    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -1.3170   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859   -0.9416   -2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  8 14  1  0
 14 15  2  0
 15  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  6 19  1  0
  7 20  1  0
 13 21  1  0
 14 22  1  0
 15 23  1  0
M  END
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PDB for HMDB0168668 (Methyl-4-hydroxybenzoate sulfate)

HEADER    PROTEIN                                 14-NOV-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-NOV-19         0                                  
HETATM    1  C   UNK     0      18.102  -9.132   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.435  -9.902   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.769  -9.132   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.769  -7.592   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.435  -6.822   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.102  -7.592   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      16.768  -9.902   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      22.103  -6.822   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      23.436  -7.592   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      24.770  -6.822   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      22.103  -5.282   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      16.204  -7.798   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      14.664  -7.798   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0      15.434  -9.132   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0      14.100  -9.902   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    1   14                                                       
CONECT    8    4    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8                                                            
CONECT   12   14                                                            
CONECT   13   14                                                            
CONECT   14   13   12   15    7                                             
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0168668 (Methyl-4-hydroxybenzoate sulfate)

COMPND    HMDB0168668
HETATM    1  C1  UNL     1      -4.679   0.565   0.654  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.273   0.346   0.740  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.535  -0.097  -0.344  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.149  -0.305  -1.426  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.094  -0.324  -0.266  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.419  -0.098   0.914  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.946  -0.300   1.036  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.682  -0.741  -0.042  1.00  0.00           C  
HETATM    9  O3  UNL     1       3.057  -0.946   0.073  1.00  0.00           O  
HETATM   10  S1  UNL     1       4.076   0.372  -0.279  1.00  0.00           S  
HETATM   11  O4  UNL     1       4.534   0.197  -1.711  1.00  0.00           O  
HETATM   12  O5  UNL     1       3.311   1.661  -0.174  1.00  0.00           O  
HETATM   13  O6  UNL     1       5.388   0.364   0.764  1.00  0.00           O  
HETATM   14  C7  UNL     1       1.001  -0.965  -1.221  1.00  0.00           C  
HETATM   15  C8  UNL     1      -0.357  -0.765  -1.342  1.00  0.00           C  
HETATM   16  H1  UNL     1      -4.953   0.924  -0.350  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.915   1.337   1.414  1.00  0.00           H  
HETATM   18  H3  UNL     1      -5.223  -0.350   0.933  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.981   0.252   1.784  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.471  -0.119   1.972  1.00  0.00           H  
HETATM   21  H6  UNL     1       5.414   1.250   1.222  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.584  -1.317  -2.084  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.886  -0.942  -2.266  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   15
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9   14
CONECT    9   10
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   21
CONECT   14   15   15   22
CONECT   15   23
END
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SMILES for HMDB0168668 (Methyl-4-hydroxybenzoate sulfate)

COC(=O)C1=CC=C(OS(O)(=O)=O)C=C1
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INCHI for HMDB0168668 (Methyl-4-hydroxybenzoate sulfate)

InChI=1S/C8H8O6S/c1-13-8(9)6-2-4-7(5-3-6)14-15(10,11)12/h2-5H,1H3,(H,10,11,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Methyl-4-hydroxybenzoate sulphateGenerator
Methyl-4-hydroxybenzoic acid sulfuric acidGenerator
Methyl-4-hydroxybenzoic acid sulphuric acidGenerator
Methyl-4-hydroxybenzoate O-sulphateHMDB
Methyl-4-hydroxybenzoic acid O-sulfuric acidHMDB
Methyl-4-hydroxybenzoic acid O-sulphuric acidHMDB
Methyl-4-hydroxybenzoate O-sulfateHMDB
Methyl-4-hydroxybenzoate monosulfateHMDB
Methyl-4-hydroxybenzoate monosulphateHMDB
Methyl-4-hydroxybenzoate sulfateChEBI
Chemical FormulaC8H8O6S
Average Molecular Weight232.21
Monoisotopic Molecular Weight232.004159152
IUPAC Name[4-(methoxycarbonyl)phenyl]oxidanesulfonic acid
Traditional Name[4-(methoxycarbonyl)phenyl]oxidanesulfonic acid
CAS Registry Number1679347-90-0
SMILES
COC(=O)C1=CC=C(OS(O)(=O)=O)C=C1
InChI Identifier
InChI=1S/C8H8O6S/c1-13-8(9)6-2-4-7(5-3-6)14-15(10,11)12/h2-5H,1H3,(H,10,11,12)
InChI KeyIBEAHXYYSZWGED-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassArylsulfates
Direct ParentPhenylsulfates
Alternative Parents
Substituents
  • Phenylsulfate
  • Benzoate ester
  • Benzoic acid or derivatives
  • Phenoxy compound
  • Benzoyl
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Benzenoid
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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-0.87ALOGPS
logP1.2ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area89.9 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.06 m³·mol⁻¹ChemAxon
Polarizability20.5 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
DeepCCS[M+H]+150.75930932474
DeepCCS[M-H]-148.40130932474
DeepCCS[M-2H]-181.40630932474
DeepCCS[M+Na]+156.85230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl-4-hydroxybenzoate sulfateCOC(=O)C1=CC=C(OS(O)(=O)=O)C=C13353.2Standard polar33892256
Methyl-4-hydroxybenzoate sulfateCOC(=O)C1=CC=C(OS(O)(=O)=O)C=C11692.7Standard non polar33892256
Methyl-4-hydroxybenzoate sulfateCOC(=O)C1=CC=C(OS(O)(=O)=O)C=C11882.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methyl-4-hydroxybenzoate sulfate,1TMS,isomer #1COC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C11893.7Semi standard non polar33892256
Methyl-4-hydroxybenzoate sulfate,1TMS,isomer #1COC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C11954.5Standard non polar33892256
Methyl-4-hydroxybenzoate sulfate,1TMS,isomer #1COC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C12856.2Standard polar33892256
Methyl-4-hydroxybenzoate sulfate,1TBDMS,isomer #1COC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12141.9Semi standard non polar33892256
Methyl-4-hydroxybenzoate sulfate,1TBDMS,isomer #1COC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12202.9Standard non polar33892256
Methyl-4-hydroxybenzoate sulfate,1TBDMS,isomer #1COC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12875.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl-4-hydroxybenzoate sulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fk9-1930000000-401c506c7519c693af472018-04-09Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl-4-hydroxybenzoate sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl-4-hydroxybenzoate sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-4-hydroxybenzoate sulfate 10V, Positive-QTOFsplash10-001i-0190000000-8e321815bff163cde8612018-04-05Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-4-hydroxybenzoate sulfate 20V, Positive-QTOFsplash10-0v5i-0950000000-43095bd999805e1fc4472018-04-05Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-4-hydroxybenzoate sulfate 40V, Positive-QTOFsplash10-03di-9200000000-fd769026893cf6d5d5732018-04-05Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-4-hydroxybenzoate sulfate 10V, Negative-QTOFsplash10-001i-0190000000-4ec0a852dd72d915daff2018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-4-hydroxybenzoate sulfate 20V, Negative-QTOFsplash10-0ue9-1930000000-192075ef1a79c1145d7f2018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-4-hydroxybenzoate sulfate 40V, Negative-QTOFsplash10-0006-9500000000-970683c30416c92721e12018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-4-hydroxybenzoate sulfate 10V, Positive-QTOFsplash10-001i-0090000000-193cd0674ea59f18c3bc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-4-hydroxybenzoate sulfate 20V, Positive-QTOFsplash10-0159-0290000000-767b7c34559d7c1524862021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-4-hydroxybenzoate sulfate 40V, Positive-QTOFsplash10-0a4r-4900000000-9672e1023949c25e1d9d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-4-hydroxybenzoate sulfate 10V, Negative-QTOFsplash10-001i-0390000000-0ddc1482b02eaa27bfa72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-4-hydroxybenzoate sulfate 20V, Negative-QTOFsplash10-0089-1790000000-d28140e207fd7c0621f32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-4-hydroxybenzoate sulfate 40V, Negative-QTOFsplash10-00dj-9700000000-0cd5dabf90d122b31d9b2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Placenta
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 ID58170412
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122164837
PDB IDNot Available
ChEBI ID133532
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. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]