Record Information
Version2.0
Creation Date2015-09-08 17:50:26 -0600
Update Date2015-09-14 16:46:13 -0600
Secondary Accession Numbers
  • ECMDB24254
Identification
Name: ethanesulfonate
DescriptionEthanesulfonate is a member of the chemical class known as Depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually -amino and -hydroxy acids), commonly but not necessarily regularly alternating. It is also called Coenzyme M. Coenzyme M is a coenzyme required for methyl-transfer reactions in the metabolism of methanogens. The coenzyme is an anion with the formula HSCH2CH2SO_3. It is named 2-mercaptoethanesulfonate and abbreviated HS
Structure
Thumb
Synonyms:
  • Ethanesulfonic acid
  • Ethanesulphonate
  • Ethanesulphonic acid
Chemical Formula:C2H5O3S
Weight:Average: 109.12
Monoisotopic: 108.996488775
InChI Key:CCIVGXIOQKPBKL-UHFFFAOYSA-M
InChI:InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/p-1
CAS number:Not Available
IUPAC Name:ethanesulfonate
Traditional IUPAC Name:ethanesulfonate
SMILES:CCS([O-])(=O)=O
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
  • Alkanesulfonic acid
  • Sulfonyl
  • Organosulfonic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
State:Not Available
Charge:-1
Melting point:Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility93.8 g/LALOGPS
logP-0.51ALOGPS
logP-0.45ChemAxon
logS-0.13ALOGPS
pKa (Strongest Acidic)-1.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.2 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.28 m³·mol⁻¹ChemAxon
Polarizability9.09 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Cytoplasm
Reactions:
SMPDB Pathways:
sulfur metabolism (ethanesulfonate)PW000925 ThumbThumb?image type=greyscaleThumb?image type=simple
KEGG Pathways:Not Available
EcoCyc Pathways:Not Available
Concentrations
Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-3900000000-46f98440f201b8d53232View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dj-8900000000-62ffa03222b5feb3cae8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-d5ce6a71ef9e4646ea58View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a59-8900000000-6b72ab6761fc4385db87View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a59-8900000000-c0fa29b31a898340d75eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9600000000-70dc41cad1d494efb7e6View in MoNA
References
References:Not Available
Synthesis Reference:Not Available
Material Safety Data Sheet (MSDS)Not Available
External Links:
ResourceLink
CHEBI ID61909
HMDB IDNot Available
Pubchem Compound ID3717105
Kegg IDNot Available
ChemSpider IDNot Available
Wikipedia IDEthanesulfonic acid
BioCyc IDNot Available

Enzymes

General function:
Involved in alkanesulfonate monooxygenase activity
Specific function:
Involved in desulfonation of aliphatic sulfonates. Catalyzes the conversion of pentanesulfonic acid to sulfite and pentaldehyde and is able to desulfonate a wide range of sulfonated substrates including C-2 to C-10 unsubstituted linear alkanesulfonates, substituted ethanesulfonic acids and sulfonated buffers
Gene Name:
ssuD
Uniprot ID:
P80645
Molecular weight:
41736
Reactions
An alkanesufonate (R-CH(2)-SO(3)H) + FMNH(2) + O(2) = an aldehyde (R-CHO) + FMN + sulfite + H(2)O.
General function:
Involved in transporter activity
Specific function:
Part of a binding-protein-dependent transport system for aliphatic sulfonates. Probably responsible for the translocation of the substrate across the membrane
Gene Name:
ssuC
Uniprot ID:
P75851
Molecular weight:
28925
General function:
Involved in sulfur compound metabolic process
Specific function:
Part of a binding-protein-dependent transport system for aliphatic sulfonates. Putative binding protein
Gene Name:
ssuA
Uniprot ID:
P75853
Molecular weight:
34557
General function:
Involved in nucleotide binding
Specific function:
Part of the ABC transporter complex SsuABC involved in aliphatic sulfonates import. Responsible for energy coupling to the transport system (Probable)
Gene Name:
ssuB
Uniprot ID:
P0AAI1
Molecular weight:
27738

Transporters

General function:
Involved in transporter activity
Specific function:
Part of a binding-protein-dependent transport system for aliphatic sulfonates. Probably responsible for the translocation of the substrate across the membrane
Gene Name:
ssuC
Uniprot ID:
P75851
Molecular weight:
28925
General function:
Involved in sulfur compound metabolic process
Specific function:
Part of a binding-protein-dependent transport system for aliphatic sulfonates. Putative binding protein
Gene Name:
ssuA
Uniprot ID:
P75853
Molecular weight:
34557
General function:
Involved in nucleotide binding
Specific function:
Part of the ABC transporter complex SsuABC involved in aliphatic sulfonates import. Responsible for energy coupling to the transport system (Probable)
Gene Name:
ssuB
Uniprot ID:
P0AAI1
Molecular weight:
27738