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Showing metabocard for Benzenesulfinic acid (HMDB0248983)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:26:52 UTC
Update Date2021-09-26 22:59:34 UTC
HMDB IDHMDB0248983
Secondary Accession NumbersNone
Metabolite Identification
Common NameBenzenesulfinic acid
Descriptionbenzenesulfinic acid, also known as benzenesulphinate, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review a significant number of articles have been published on benzenesulfinic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzenesulfinic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzenesulfinic 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 HMDB0248983 (Benzenesulfinic acid)

  Mrv0541 02231217132D          

  9  9  0  0  1  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
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3D MOL for HMDB0248983 (Benzenesulfinic acid)

HMDB0248983
     RDKit          3D
Benzenesulfinic acid
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.5088   -0.6295   -1.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    0.6250   -1.0563 S   0  0  0  0  0  4  0  0  0  0  0  0
    3.1613    0.3013    0.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    0.2280   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212   -1.0207   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773   -1.3161   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389   -0.3295    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956    0.9435    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374    1.2447    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    0.6078    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119   -1.8018   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -2.3148   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -0.4969    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155    1.7171    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798    2.2421    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  1
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  3 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
M  END
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3D SDF for HMDB0248983 (Benzenesulfinic acid)

  Mrv0541 02231217132D          

  9  9  0  0  1  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248983

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)

> <INCHI_KEY>
JEHKKBHWRAXMCH-UHFFFAOYSA-N

> <FORMULA>
C6H6O2S

> <MOLECULAR_WEIGHT>
142.176

> <EXACT_MASS>
142.008850126

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.45518996917922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(R)-benzenesulfinic acid

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.9363703143333333

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3594613772860296

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
37.2041

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzenesulfonyl

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0248983 (Benzenesulfinic acid)

HMDB0248983
     RDKit          3D
Benzenesulfinic acid
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.5088   -0.6295   -1.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    0.6250   -1.0563 S   0  0  0  0  0  4  0  0  0  0  0  0
    3.1613    0.3013    0.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    0.2280   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212   -1.0207   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773   -1.3161   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389   -0.3295    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956    0.9435    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374    1.2447    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    0.6078    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119   -1.8018   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -2.3148   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -0.4969    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155    1.7171    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798    2.2421    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  1
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  3 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
M  END
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PDB for HMDB0248983 (Benzenesulfinic acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0248983 (Benzenesulfinic acid)

COMPND    HMDB0248983
HETATM    1  O1  UNL     1       2.509  -0.630  -1.913  1.00  0.00           O  
HETATM    2  S1  UNL     1       2.180   0.625  -1.056  1.00  0.00           S  
HETATM    3  O2  UNL     1       3.161   0.301   0.350  1.00  0.00           O  
HETATM    4  C1  UNL     1       0.531   0.228  -0.437  1.00  0.00           C  
HETATM    5  C2  UNL     1      -0.021  -1.021  -0.492  1.00  0.00           C  
HETATM    6  C3  UNL     1      -1.277  -1.316  -0.020  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.039  -0.329   0.540  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.496   0.943   0.605  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.237   1.245   0.133  1.00  0.00           C  
HETATM   10  H1  UNL     1       2.708   0.608   1.156  1.00  0.00           H  
HETATM   11  H2  UNL     1       0.612  -1.802  -0.948  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.648  -2.315  -0.094  1.00  0.00           H  
HETATM   13  H4  UNL     1      -3.047  -0.497   0.936  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.116   1.717   1.054  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.180   2.242   0.187  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   10
CONECT    4    5    5    9
CONECT    5    6   11
CONECT    6    7    7   12
CONECT    7    8   13
CONECT    8    9    9   14
CONECT    9   15
END
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SMILES for HMDB0248983 (Benzenesulfinic acid)

O[S@@](=O)C1=CC=CC=C1
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INCHI for HMDB0248983 (Benzenesulfinic acid)

InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Benzenesulphinic acidChEBI
BenzenesulfinateGenerator
BenzenesulphinateGenerator
Benzenesulfinic acidGenerator
BenzenesulphonylGenerator
BenzenesufinateMeSH
Sodium benzenesulfinateMeSH
Chemical FormulaC6H6O2S
Average Molecular Weight142.176
Monoisotopic Molecular Weight142.008850126
IUPAC Name(R)-benzenesulfinic acid
Traditional Namebenzenesulfonyl
CAS Registry NumberNot Available
SMILES
O[S@@](=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)
InChI KeyJEHKKBHWRAXMCH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Sulfinic acid
  • Sulfinic acid derivative
  • 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 ID11560
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID32404
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. 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 ]