Showing metabocard for 4-sulfobenzoic acid (MMDBc0055540)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:58:27 UTC
Update Date2022-08-12 20:09:24 UTC
Metabolite IDMMDBc0055540
Metabolite Identification
Common Name4-sulfobenzoic acid
Description4-Sulfobenzoate belongs to the class of organic compounds known as 4-sulfobenzoic acids. These are sulfobenzoic acid carrying the sulfonyl group at the 4-position of the benzene group. Based on a literature review a significant number of articles have been published on 4-Sulfobenzoate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fa4ea66f710>


  Mrv1652306172221582D          

 13 13  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   -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
    0.7145   -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  5  0  0  0  0  0  0  0  0  0  0
    1.4289   -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
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  2  0  0  0  0
M  CHG  2   8  -1  10  -1
M  END
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3D MOL for #<Metabolite:0x00007fa4ea66f710>

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3D SDF for #<Metabolite:0x00007fa4ea66f710>

  Mrv1652306172221582D          

 13 13  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   -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
    0.7145   -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  5  0  0  0  0  0  0  0  0  0  0
    1.4289   -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
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  2  0  0  0  0
M  CHG  2   8  -1  10  -1
M  END
> <DATABASE_ID>
MMDBc0055540

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)/p-2

> <INCHI_KEY>
HWAQOZGATRIYQG-UHFFFAOYSA-L

> <FORMULA>
C7H4O5S

> <MOLECULAR_WEIGHT>
200.17

> <EXACT_MASS>
199.979041563

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
16.67589079793391

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-sulfobenzoate

> <JCHEM_LOGP>
0.8117354406666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9272837764689355

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6848699043189717

> <JCHEM_POLAR_SURFACE_AREA>
97.32999999999998

> <JCHEM_REFRACTIVITY>
53.65210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-sulphobenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fa4ea66f710>
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PDB for #<Metabolite:0x00007fa4ea66f710>
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  -0.770   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  -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-1
HETATM    9  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.206   3.850   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
CONECT    1    3    5                                                       
CONECT    2    4    5                                                       
CONECT    3    1    6                                                       
CONECT    4    2    6                                                       
CONECT    5    1    2    7                                                  
CONECT    6    3    4   13                                                  
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10   13                                                            
CONECT   11   13                                                            
CONECT   12   13                                                            
CONECT   13    6   10   11   12                                             
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for #<Metabolite:0x00007fa4ea66f710>
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SMILES for #<Metabolite:0x00007fa4ea66f710>
[O-]C(=O)C1=CC=C(C=C1)S([O-])(=O)=O
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INCHI for #<Metabolite:0x00007fa4ea66f710>
InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)/p-2
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Synonyms
ValueSource
4-SulphonatobenzoateChEBI
(-)O3S-C6H4-COO(-)ChEBI
4-SulfonatobenzoateGenerator
4-Sulfonatobenzoic acidGenerator
4-Sulphonatobenzoic acidGenerator
4-Sulfobenzoic acidGenerator
4-SulphobenzoateGenerator
4-Sulphobenzoic acidGenerator
Molecular FormulaC7H4O5S
Average Mass200.17
Monoisotopic Mass199.979041563
IUPAC Name4-sulfobenzoate
Traditional Name4-sulphobenzoate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)C1=CC=C(C=C1)S([O-])(=O)=O
InChI Identifier
InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)/p-2
InChI KeyHWAQOZGATRIYQG-UHFFFAOYSA-L