Showing metabocard for Methyl-4-hydroxybenzoate sulfate (MMDBc0000713)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:53:20 UTC
Update Date2024-04-30 19:33:35 UTC
Metabolite IDMMDBc0000713
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. Methyl-4-hydroxybenzoate sulfate has been identified in the human placenta (PMID: 32033212 ).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f92348ed050>


  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
Download

3D MOL for #<Metabolite:0x00007f92348ed050>

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 #<Metabolite:0x00007f92348ed050>


  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>
MMDBc0000713

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00007f92348ed050>

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 #<Metabolite:0x00007f92348ed050>

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 #<Metabolite:0x00007f92348ed050>

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 #<Metabolite:0x00007f92348ed050>

COC(=O)C1=CC=C(OS(O)(=O)=O)C=C1
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INCHI for #<Metabolite:0x00007f92348ed050>

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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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
Molecular FormulaC8H8O6S
Average Mass232.21
Monoisotopic Mass232.004159152
IUPAC Name[4-(methoxycarbonyl)phenyl]oxidanesulfonic acid
Traditional Name[4-(methoxycarbonyl)phenyl]oxidanesulfonic acid
CAS Registry NumberNot Available
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