Showing Compound Sulfite (FDB021915)

Record Information

Version

1.0

Creation date

2011-09-21 00:05:05 UTC

Update date

2019-11-26 03:21:00 UTC

Primary ID

FDB021915

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Sulfite

Description

Endogenous sulfite is generated as a consequence of the body's normal processing of sulfur-containing amino acids. Sulfites occur as a consequence of fermentation and also occur naturally in a number of foods and beverages. As food additives, sulfiting agents were first used in 1664 and approved in the United States as long ago as the 1800s. Sulfite sensitivity occurs most often in asthmatic adults--predominantly women; it is uncommonly reported in preschool children. Adverse reactions to sulfites in nonasthmatics are extremely rare. Asthmatics who are steroid-dependent or who have a higher degree of airway hyperreactivity may be at greater risk of experiencing a reaction to sulfite-containing foods. Sulfite sensitivity reactions vary widely, ranging from no reaction to severe. The majority of reactions are mild. These manifestations may include dermatologic, respiratory, or gastrointestinal signs and symptoms. The precise mechanisms of the sensitivity responses have not been completely elucidated. Inhalation of sulfur dioxide (SO2) generated in the stomach following ingestion of sulfite-containing foods or beverages, a deficiency in a mitochondrial enzyme, and an IgE-mediated immune response have all been implicated. Exogenously supplied sulfite is detoxified by the enzyme sulfite oxidase. Sulfite oxidase (EC 1.8.3.1) is 1 of 3 enzymes in humans that requires molybdenum as a cofactor. Sulfite oxidase deficiency is a rare autosomal inherited disease with severe neurological symptoms such as untreatable seizures, attenuated growth of the brain and mental retardation. It results from defects in the enzyme sulfite oxidase, which is responsible for the oxidation of sulfite to sulfate. This reaction is the final step in the degradation of sulfur containing metabolites including the amino acids cysteine and methionine. is a neurometabolic disease that results in severe developmental delay and premature death. The term isolated sulfite oxidase deficiency is used to define the deficiency caused by mutations in the sulfite oxidase gene. This differentiates it from another version of sulfite oxidase deficiency that is due to defects in the Moco biosynthetic pathway. Isolated sulfite oxidase deficiency is a rare but devastating neurologic disease that usually presents in early infancy with seizures and alterations in muscle tone. (PMID: 16234925, 16140720, 8586770) [HMDB]. Sulfite is found in many foods, some of which are sunflower, grapefruit/pummelo hybrid, passion fruit, and kelp.

CAS Number

14265-45-3

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
[SO3](2-)	ChEBI
SO3	ChEBI
SO3(2-)	ChEBI
SULFite ion	ChEBI
Sulphite	ChEBI
Sulphite ion	Generator
Bisulfite	HMDB
Sulfite dianion	HMDB
Sulfite ions	HMDB
Sulfonate	HMDB
Sulfur trioxide	HMDB
Sulfuric anhydride	HMDB
Trioxosulfate(2-)	HMDB
Trioxosulfate(IV)	HMDB
Trioxosulphate(2-)	HMDB
Trioxosulphate(IV)	HMDB
Sulfite ion	hmdb
trioxosulfate(2-)	hmdb
trioxosulfate(IV)	hmdb

Predicted Properties

Property	Value	Source
logP	-1.2	ChemAxon
pKa (Strongest Acidic)	1.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.19 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	10.08 m³·mol⁻¹	ChemAxon
Polarizability	5.1 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

O3S

IUPAC name

sulfite

InChI Identifier

InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2

InChI Key

LSNNMFCWUKXFEE-UHFFFAOYSA-L

Isomeric SMILES

[O-]S([O-])=O

Average Molecular Weight

80.063

Monoisotopic Molecular Weight

79.956814556

Classification

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.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Non-metal oxoanionic compounds

Sub Class

Non-metal sulfites

Direct Parent

Non-metal sulfites

Alternative Parents

Inorganic oxides

Substituents

Non-metal sulfite
Inorganic oxide

Molecular Framework

Not Available

External Descriptors

divalent inorganic anion (CHEBI:17359 )
sulfur oxoanion (CHEBI:17359 )
sulfur oxide (CHEBI:17359 )
an anion (SO3 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0ue9-9000000000-f7ae469c0c0eb80e5bb9	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-001i-9300000000-8bbaba610a5e9ef617fe	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0udi-9300000000-460847a9238bf81b4b9c	2012-07-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-00964e8f6bc1a5257631	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-c84c921f03ec7359187a	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-139dd640305d1c4babc0	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01t9-9000000000-5bc537552d03a98d9546	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-678c6cf8cdf5213f1161	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9000000000-18ebe9ff12d737bae589	2016-09-12	View Spectrum