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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
Thumb
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
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
PropertyValueSource
logP-1.9ALOGPS
logP-0.23ChemAxon
logS-0.73ALOGPS
pKa (Strongest Acidic)-1.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.69 m³·mol⁻¹ChemAxon
Polarizability8.59 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+129.5832859911
AllCCS[M+H-H2O]+125.33632859911
AllCCS[M+Na]+134.68232859911
AllCCS[M+NH4]+133.5432859911
AllCCS[M-H]-126.53232859911
AllCCS[M+Na-2H]-131.3232859911
AllCCS[M+HCOO]-136.57432859911
DeepCCS[M+H]+117.2930932474
DeepCCS[M-H]-114.54230932474
DeepCCS[M-2H]-151.06830932474
DeepCCS[M+Na]+125.70930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
VINYLSULFONIC ACIDOS(=O)(=O)C=C1714.2Standard polar33892256
VINYLSULFONIC ACIDOS(=O)(=O)C=C623.9Standard non polar33892256
VINYLSULFONIC ACIDOS(=O)(=O)C=C1040.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
VINYLSULFONIC ACID,1TMS,isomer #1C=CS(=O)(=O)O[Si](C)(C)C1076.4Semi standard non polar33892256
VINYLSULFONIC ACID,1TMS,isomer #1C=CS(=O)(=O)O[Si](C)(C)C1030.1Standard non polar33892256
VINYLSULFONIC ACID,1TMS,isomer #1C=CS(=O)(=O)O[Si](C)(C)C1574.1Standard polar33892256
VINYLSULFONIC ACID,1TBDMS,isomer #1C=CS(=O)(=O)O[Si](C)(C)C(C)(C)C1318.9Semi standard non polar33892256
VINYLSULFONIC ACID,1TBDMS,isomer #1C=CS(=O)(=O)O[Si](C)(C)C(C)(C)C1322.4Standard non polar33892256
VINYLSULFONIC ACID,1TBDMS,isomer #1C=CS(=O)(=O)O[Si](C)(C)C(C)(C)C1697.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Vinylsulfonic Acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9200000000-aeff60053ebcbac8e0492017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vinylsulfonic Acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinylsulfonic Acid 10V, Positive-QTOFsplash10-0a4i-3900000000-c587f766edc19db8c6432017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinylsulfonic Acid 20V, Positive-QTOFsplash10-0a4l-9700000000-a8e510b55f780b9b19d42017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinylsulfonic Acid 40V, Positive-QTOFsplash10-004l-9100000000-e76aa8f4a0132d85e11d2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinylsulfonic Acid 10V, Negative-QTOFsplash10-053r-9800000000-12d52d06dd410c913cae2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinylsulfonic Acid 20V, Negative-QTOFsplash10-001i-9200000000-cfa672988f91b5b5df672017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinylsulfonic Acid 40V, Negative-QTOFsplash10-001i-9000000000-5e333fa41ae7a8146d772017-07-26Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
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 ]