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Showing metabocard for Benzenesulfonic acid (HMDB0248986)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:27:03 UTC
Update Date2021-09-26 22:59:34 UTC
HMDB IDHMDB0248986
Secondary Accession NumbersNone
Metabolite Identification
Common NameBenzenesulfonic acid
Descriptionbenzenesulfonic acid, also known as benzenesulphonate or besylic acid, belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring. Based on a literature review very few articles have been published on benzenesulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzenesulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzenesulfonic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0248986 (Benzenesulfonic acid)

  Mrv0541 05041401022D          

 10 10  0  0  0  0            999 V2000
    0.7145   -0.4125    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
   -0.0000    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    2.8875    0.0000 O   0  0  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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  2  0  0  0  0
M  END
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3D MOL for HMDB0248986 (Benzenesulfonic acid)

HMDB0248986
     RDKit          3D
Benzenesulfonic acid
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.3736   -1.8840    0.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1155   -0.4520    0.3370 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.6398    0.4456    1.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.1542   -1.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -0.1646    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    1.0975    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    1.3119    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3639    0.3094   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219   -0.9380   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630   -1.1629   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844    0.7916   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453    1.8937    0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298    2.2859    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4248    0.5039   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645   -1.7397   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274   -2.1439   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  4 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
M  END
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3D SDF for HMDB0248986 (Benzenesulfonic acid)

  Mrv0541 05041401022D          

 10 10  0  0  0  0            999 V2000
    0.7145   -0.4125    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
   -0.0000    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    2.8875    0.0000 O   0  0  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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248986

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)

> <INCHI_KEY>
SRSXLGNVWSONIS-UHFFFAOYSA-N

> <FORMULA>
C6H6O3S

> <MOLECULAR_WEIGHT>
158.175

> <EXACT_MASS>
158.003764748

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.207127309537174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzenesulfonic acid

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
1.1541525326666666

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.36042031470027

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
36.6805

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0248986 (Benzenesulfonic acid)

HMDB0248986
     RDKit          3D
Benzenesulfonic acid
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.3736   -1.8840    0.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1155   -0.4520    0.3370 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.6398    0.4456    1.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.1542   -1.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -0.1646    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    1.0975    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    1.3119    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3639    0.3094   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219   -0.9380   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630   -1.1629   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844    0.7916   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453    1.8937    0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298    2.2859    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4248    0.5039   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645   -1.7397   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274   -2.1439   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  4 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
M  END
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PDB for HMDB0248986 (Benzenesulfonic acid)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   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       0.000   0.000   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   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5   10                                                  
CONECT    7   10                                                            
CONECT    8   10                                                            
CONECT    9   10                                                            
CONECT   10    6    7    8    9                                             
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0248986 (Benzenesulfonic acid)

COMPND    HMDB0248986
HETATM    1  O1  UNL     1       2.374  -1.884   0.733  1.00  0.00           O  
HETATM    2  S1  UNL     1       2.115  -0.452   0.337  1.00  0.00           S  
HETATM    3  O2  UNL     1       2.640   0.446   1.418  1.00  0.00           O  
HETATM    4  O3  UNL     1       2.872  -0.154  -1.139  1.00  0.00           O  
HETATM    5  C1  UNL     1       0.400  -0.165   0.155  1.00  0.00           C  
HETATM    6  C2  UNL     1      -0.138   1.097   0.393  1.00  0.00           C  
HETATM    7  C3  UNL     1      -1.496   1.312   0.245  1.00  0.00           C  
HETATM    8  C4  UNL     1      -2.364   0.309  -0.136  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.822  -0.938  -0.370  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.463  -1.163  -0.225  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.184   0.792  -1.211  1.00  0.00           H  
HETATM   12  H2  UNL     1       0.545   1.894   0.695  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.930   2.286   0.427  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.425   0.504  -0.245  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.465  -1.740  -0.668  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.027  -2.144  -0.408  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   11
CONECT    5    6    6   10
CONECT    6    7   12
CONECT    7    8    8   13
CONECT    8    9   14
CONECT    9   10   10   15
CONECT   10   16
END
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SMILES for HMDB0248986 (Benzenesulfonic acid)

OS(=O)(=O)C1=CC=CC=C1
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INCHI for HMDB0248986 (Benzenesulfonic acid)

InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC6H6O3S
Average Molecular Weight158.175
Monoisotopic Molecular Weight158.003764748
IUPAC Namebenzenesulfonic acid
Traditional Namebenzenesulfonic acid
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)
InChI KeySRSXLGNVWSONIS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonic acids and derivatives
Direct ParentBenzenesulfonic acids and derivatives
Alternative Parents
Substituents
  • Benzenesulfonate
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID7093
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBenzenesulfonic acid
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID64455
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1221841
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]