Showing metabocard for 2-Hydroxyethanesulfonate (BMDB0003903)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:06:31 UTC
Update Date2020-04-22 15:12:53 UTC
BMDB IDBMDB0003903
Secondary Accession Numbers
  • BMDB03903
Metabolite Identification
Common Name2-Hydroxyethanesulfonate
Description2-Hydroxyethanesulfonate, also known as isethionic acid or isethionate, 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). 2-Hydroxyethanesulfonate exists in all living organisms, ranging from bacteria to humans. Based on a literature review a small amount of articles have been published on 2-Hydroxyethanesulfonate.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Hydroxyethane-1-sulfonic acidChEBI
2-Hydroxyethanesulfonic acidChEBI
2-Hydroxyethylsulfonic acidChEBI
beta-Hydroxyethanesulfonic acidChEBI
Isethionic acidKegg
IsethionateKegg
2-Hydroxyethane-1-sulfonateGenerator
2-Hydroxyethane-1-sulphonateGenerator
2-Hydroxyethane-1-sulphonic acidGenerator
2-HydroxyethanesulphonateGenerator
2-Hydroxyethanesulphonic acidGenerator
2-HydroxyethylsulfonateGenerator
2-HydroxyethylsulphonateGenerator
2-Hydroxyethylsulphonic acidGenerator
b-HydroxyethanesulfonateGenerator
b-Hydroxyethanesulfonic acidGenerator
b-HydroxyethanesulphonateGenerator
b-Hydroxyethanesulphonic acidGenerator
beta-HydroxyethanesulfonateGenerator
beta-HydroxyethanesulphonateGenerator
beta-Hydroxyethanesulphonic acidGenerator
Β-hydroxyethanesulfonateGenerator
Β-hydroxyethanesulfonic acidGenerator
Β-hydroxyethanesulphonateGenerator
Β-hydroxyethanesulphonic acidGenerator
(2-Hydroxyethyl)sulfonateHMDB
(2-Hydroxyethyl)sulfonic acidHMDB
EthanolsulfonateHMDB
Ethanolsulfonic acidHMDB
HydroxyethylsulfonateHMDB
Hydroxyethylsulfonic acidHMDB, MeSH
Isethionic acid sodium saltHMDB
Kyselina isethionovaHMDB
Potassium 2-hydroxyethanesulfonateHMDB
Potassium isethionateHMDB
Sodium 2-hydroxyethanesulfonateHMDB
Sodium 2-hydroxyethyl sulfonateHMDB
Sodium beta-hydroxyethanesulfonateHMDB
Sodium isethionateHMDB, MeSH
Isethionate, sodiumMeSH, HMDB
Acid, isethionicMeSH, HMDB
Isethionic acid monopotassium saltMeSH, HMDB
Isethionic acid monosodium saltMeSH, HMDB
Acid, hydroxyethylsulfonicMeSH, HMDB
Isethionic acid monoammonium saltMeSH, HMDB
2-HydroxyethanesulfonateGenerator
Chemical FormulaC2H6O4S
Average Molecular Weight126.132
Monoisotopic Molecular Weight125.99867937
IUPAC Name2-hydroxyethane-1-sulfonic acid
Traditional Namesodium isethionate
CAS Registry Number107-36-8
SMILES
OCCS(O)(=O)=O
InChI Identifier
InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)
InChI KeySUMDYPCJJOFFON-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
  • Alkanesulfonic acid
  • Sulfonyl
  • Organosulfonic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organosulfur compound
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mLNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.2ALOGPS
logP-2.9ChemAxon
logS-0.09ALOGPS
pKa (Strongest Acidic)-1.4ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity22.95 m³·mol⁻¹ChemAxon
Polarizability10.43 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000y-9100000000-91c2f22c70185fb5bafeView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00dj-9300000000-7f0eccc0156cbd7e5b23View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-0900000000-b8df238a554a2725a4d6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-6900000000-c72536efb4cfd09b2759View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-001i-9000000000-61473ee5b4612e7ca273View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-001i-9000000000-d85e73096201062faad2View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-9000000000-ce44d57a4275daa8f563View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-981a5a0ee1738f6dd44bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-2bcca3d457e8f9197ddaView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0002-9300000000-620379edca41de90b8d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0900000000-f83dca3bb4164fb39fc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-054k-8900000000-111dba10014f3cc5c403View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-9300000000-5cc44eb483ce09d49510View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00e9-6900000000-c1573e4b7aa0acf67018View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0089-9600000000-894c171421adedc823bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-b8c542a1a77eb7a6a191View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-6b3e5cddcb84b830073fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-a6fb8cd4d3dc149be309View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-d1be4ea1280b92cdc8d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0059-5900000000-946a0582ff1c22137b29View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03ea-9200000000-1efad064df378bad76b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9000000000-2c4a3db8921d94d7f526View in MoNA
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0003903
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023245
KNApSAcK IDNot Available
Chemspider ID7578
KEGG Compound IDC05123
BioCyc IDCPD-3745
BiGG IDNot Available
Wikipedia LinkIsethionic_acid
METLIN ID6987
PubChem Compound7866
PDB IDNot Available
ChEBI ID1157
References
Synthesis ReferenceChen, Zhiwen; Liao, Xiangxu; Qian, Weiqiang; et al. Process for preparation of hydroxyalkanesulfonic acids for plating solutions. Faming Zhuanli Shenqing Gongkai Shuomingshu (1990), 6 pp.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available