Showing metabocard for 4-(hydroxymethyl)benzenesulfonic acid (MMDBc0055460)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 19:52:35 UTC
Update Date2025-10-07 16:09:08 UTC
Metabolite IDMMDBc0055460
Metabolite Identification
Common Name4-(hydroxymethyl)benzenesulfonic acid
Description4-(hydroxymethyl)benzenesulfonic acid is a sulfonic acid derivative belonging to the class of aromatic compounds. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its biological significance and potential applications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f2e52a7a2b0>


  Mrv1652306172221522D          

 12 12  0  0  0  0            999 V2000
    1.4289   -0.0000    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
    1.4289    0.8250    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   -0.4125    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
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  2  0  0  0  0
M  CHG  1   9  -1
M  END
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3D MOL for #<Metabolite:0x00007f2e52a7a2b0>

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3D SDF for #<Metabolite:0x00007f2e52a7a2b0>

  Mrv1652306172221522D          

 12 12  0  0  0  0            999 V2000
    1.4289   -0.0000    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
    1.4289    0.8250    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   -0.4125    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
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  2  0  0  0  0
M  CHG  1   9  -1
M  END
> <DATABASE_ID>
MMDBc0055460

> <DATABASE_NAME>
MIME

> <SMILES>
OCC1=CC=C(C=C1)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)/p-1

> <INCHI_KEY>
VVQVMHASNBSOOC-UHFFFAOYSA-M

> <FORMULA>
C7H7O4S

> <MOLECULAR_WEIGHT>
187.19

> <EXACT_MASS>
187.007053459

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
17.04760006656386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(hydroxymethyl)benzene-1-sulfonate

> <JCHEM_LOGP>
-1.6553420395085106

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.920770637199546

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3083535569590845

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9049682941266166

> <JCHEM_POLAR_SURFACE_AREA>
77.42999999999999

> <JCHEM_REFRACTIVITY>
42.374700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-(hydroxymethyl)benzenesulfonate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f2e52a7a2b0>
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PDB for #<Metabolite:0x00007f2e52a7a2b0>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.206   3.850   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
CONECT    1    3    6                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    7                                                       
CONECT    5    6    8                                                       
CONECT    6    1    2    5                                                  
CONECT    7    3    4   12                                                  
CONECT    8    5                                                            
CONECT    9   12                                                            
CONECT   10   12                                                            
CONECT   11   12                                                            
CONECT   12    7    9   10   11                                             
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for #<Metabolite:0x00007f2e52a7a2b0>
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SMILES for #<Metabolite:0x00007f2e52a7a2b0>
OCC1=CC=C(C=C1)S([O-])(=O)=O
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INCHI for #<Metabolite:0x00007f2e52a7a2b0>
InChI=1S/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)/p-1
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Synonyms
ValueSource
4-(Hydroxymethyl)benzenesulfonic acidGenerator
4-(Hydroxymethyl)benzenesulphonateGenerator
4-(Hydroxymethyl)benzenesulphonic acidGenerator
Molecular FormulaC7H7O4S
Average Mass187.19
Monoisotopic Mass187.007053459
IUPAC Name4-(hydroxymethyl)benzene-1-sulfonate
Traditional Name4-(hydroxymethyl)benzenesulfonate
CAS Registry NumberNot Available
SMILES
OCC1=CC=C(C=C1)S([O-])(=O)=O
InChI Identifier
InChI=1S/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)/p-1
InChI KeyVVQVMHASNBSOOC-UHFFFAOYSA-M