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Showing metabocard for Vinylsulfonic Acid (HMDB0259830)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 22:45:55 UTC
Update Date2022-11-23 22:29:21 UTC
HMDB IDHMDB0259830
Secondary Accession NumbersNone
Metabolite Identification
Common NameVinylsulfonic Acid
DescriptionVinylsulfonic acid, also known as vinylsulfonate, belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). Based on a literature review very few articles have been published on Vinylsulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Vinylsulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Vinylsulfonic 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 HMDB0259830 (Vinylsulfonic Acid)

  Mrv0541 02231217372D          

  6  5  0  0  0  0            999 V2000
    1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
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3D MOL for HMDB0259830 (Vinylsulfonic Acid)

HMDB0259830
     RDKit          3D
VINYLSULFONIC ACID
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.7519   -0.1535   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100   -0.4265   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190    0.5341    0.2238 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.3976    1.2978   -0.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531    1.4435    1.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -0.5276    0.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746   -0.7416   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025    0.6468    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -1.2219   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984   -0.8511   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  6 10  1  0
M  END
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3D SDF for HMDB0259830 (Vinylsulfonic Acid)

  Mrv0541 02231217372D          

  6  5  0  0  0  0            999 V2000
    1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259830

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O3S/c1-2-6(3,4)5/h2H,1H2,(H,3,4,5)

> <INCHI_KEY>
NLVXSWCKKBEXTG-UHFFFAOYSA-N

> <FORMULA>
C2H4O3S

> <MOLECULAR_WEIGHT>
108.116

> <EXACT_MASS>
107.988114684

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.593584502777505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethenesulfonic acid

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-0.22802569666666664

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3254602941712088

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
20.688499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vinylsulphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0259830 (Vinylsulfonic Acid)

HMDB0259830
     RDKit          3D
VINYLSULFONIC ACID
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.7519   -0.1535   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100   -0.4265   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190    0.5341    0.2238 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.3976    1.2978   -0.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531    1.4435    1.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -0.5276    0.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746   -0.7416   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025    0.6468    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -1.2219   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984   -0.8511   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  6 10  1  0
M  END
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PDB for HMDB0259830 (Vinylsulfonic 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       3.080  -2.667   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0       2.310  -1.334   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       3.644  -0.564   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.976  -2.104   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.540   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
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0259830 (Vinylsulfonic Acid)

COMPND    HMDB0259830
HETATM    1  C1  UNL     1      -1.752  -0.153  -0.046  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.510  -0.427  -0.411  1.00  0.00           C  
HETATM    3  S1  UNL     1       0.819   0.534   0.224  1.00  0.00           S  
HETATM    4  O1  UNL     1       1.398   1.298  -0.923  1.00  0.00           O  
HETATM    5  O2  UNL     1       0.353   1.443   1.322  1.00  0.00           O  
HETATM    6  O3  UNL     1       2.016  -0.528   0.763  1.00  0.00           O  
HETATM    7  H1  UNL     1      -2.575  -0.742  -0.433  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.003   0.647   0.638  1.00  0.00           H  
HETATM    9  H3  UNL     1      -0.245  -1.222  -1.092  1.00  0.00           H  
HETATM   10  H4  UNL     1       2.498  -0.851  -0.042  1.00  0.00           H  
CONECT    1    2    2    7    8
CONECT    2    3    9
CONECT    3    4    4    5    5
CONECT    3    6
CONECT    6   10
END
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SMILES for HMDB0259830 (Vinylsulfonic Acid)

OS(=O)(=O)C=C
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INCHI for HMDB0259830 (Vinylsulfonic Acid)

InChI=1S/C2H4O3S/c1-2-6(3,4)5/h2H,1H2,(H,3,4,5)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
VinylsulfonateGenerator
VinylsulphonateGenerator
Vinylsulphonic acidGenerator
Ethylenesulfonic acidMeSH
Ethylenesulfonic acid, sodium saltMeSH
EthenesulfonateGenerator
EthenesulphonateGenerator
Ethenesulphonic acidGenerator
Chemical FormulaC2H4O3S
Average Molecular Weight108.116
Monoisotopic Molecular Weight107.988114684
IUPAC Nameethenesulfonic acid
Traditional Namevinylsulphonic acid
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)C=C
InChI Identifier
InChI=1S/C2H4O3S/c1-2-6(3,4)5/h2H,1H2,(H,3,4,5)
InChI KeyNLVXSWCKKBEXTG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfonic acids and derivatives
Sub ClassOrganosulfonic acids and derivatives
Direct ParentOrganosulfonic acids
Alternative Parents
Substituents
  • Sulfonyl
  • Organosulfonic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 IDDB04359
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID56254
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkVinylsulfonic acid
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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 ]