Showing metabocard for Hydrogen sulfite (BMDB0001033)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:40:09 UTC
Update Date2020-06-04 20:48:39 UTC
BMDB IDBMDB0001033
Secondary Accession Numbers
  • BMDB01033
Metabolite Identification
Common NameHydrogen sulfite
DescriptionSulfite, also known as sulphurous acid or [so(OH)2], belongs to the class of inorganic compounds known as non-metal sulfites. These are inorganic non-metallic compounds containing a sulfite as its largest oxoanion. Sulfite is a moderately acidic compound (based on its pKa). Sulfite exists in all living species, ranging from bacteria to humans. In cattle, sulfite is involved in the metabolic pathway called the cysteine metabolism pathway. Sulfite is a potentially toxic compound.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
[SO(OH)2]ChEBI
Acide sulfureuxChEBI
Acido sulfurosoChEBI
H2SO3ChEBI
S(O)(OH)2ChEBI
Schweflige saeureChEBI
Sulphurous acidChEBI
Sulfurous acidKegg
Acide sulphureuxGenerator
Acido sulphurosoGenerator
SulphiteGenerator
Sulfur dioxide solutionHMDB
Sulfuric(IV) acid (H2SO3)HMDB
Hydrogen sulfiteHMDB
SulfiteChEBI
Chemical FormulaH2O3S
Average Molecular Weight82.079
Monoisotopic Molecular Weight81.97246462
IUPAC Namesulfurous acid
Traditional Namesulfurous acid
CAS Registry Number7782-99-2
SMILES
OS(O)=O
InChI Identifier
InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)
InChI KeyLSNNMFCWUKXFEE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as non-metal sulfites. These are inorganic non-metallic compounds containing a sulfite as its largest oxoanion.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
Sub ClassNon-metal sulfites
Direct ParentNon-metal sulfites
Alternative Parents
Substituents
  • Non-metal sulfite
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Ontology
StatusDetected and Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.2ChemAxon
pKa (Strongest Acidic)1.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity12.33 m³·mol⁻¹ChemAxon
Polarizability5.76 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, Positivesplash10-001i-9000000000-6e01fa26fbebd72ad6acView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-0ue9-9000000000-f7ae469c0c0eb80e5bb9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-001i-9300000000-8bbaba610a5e9ef617feView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0udi-9300000000-460847a9238bf81b4b9cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-0d5af2beca96b50eac8aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-42884a642ace9e213e65View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01q9-9000000000-5357c61e80aaefe2133cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-a7737b78e8d12bda4559View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-1920e0308a2b8b74a3f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-1920e0308a2b8b74a3f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-a6fb8cd4d3dc149be309View 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-a6fb8cd4d3dc149be309View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-95d8eaf2b829c52ced6cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-2c4a3db8921d94d7f526View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9000000000-2c4a3db8921d94d7f526View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Brain
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified50 uMNot SpecifiedBothNormal details
BrainExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0000240
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013391
KNApSAcK IDC00019662
Chemspider ID1069
KEGG Compound IDC00094
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSulfite
METLIN IDNot Available
PubChem Compound1100
PDB IDNot Available
ChEBI ID48854
References
Synthesis ReferenceWilkinson, Peter M.; Doldersum, Bert; Cramers, Peter H. M. R.; Van Dierendonck, Laurent L. The kinetics of uncatalyzed sodium sulfite oxidation. Chemical Engineering Science (1993), 48(5), 933-41.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available