ContaminantDB: beta-Sulfinyl pyruvate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 05:44:45 UTC

Update Date

2016-11-09 01:21:18 UTC

Accession Number

CHEM035414

Identification

Common Name

beta-Sulfinyl pyruvate

Class

Small Molecule

Description

3-Sulfinylpyruvic acid, also known as 3-sulfinylpyruvic acid or 3-sulfinylpyruvic acid, belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon. 3-Sulfinylpyruvic acid is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Sulfinylpyruvic acid exists in all living organisms, ranging from bacteria to humans. 3-Sulfinylpyruvic acid and L-glutamic acid can be biosynthesized from 3-sulfinoalanine and oxoglutaric acid; which is catalyzed by the enzyme aspartate aminotransferase, cytoplasmic. In cattle, 3-sulfinylpyruvic acid is involved in the metabolic pathway called the cysteine metabolism pathway.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Sulfinopyruvate	ChEBI
3-Sulfinylpyruvate	ChEBI
3-Sulfinopyruvic acid	Generator
3-Sulphinopyruvate	Generator
3-Sulphinopyruvic acid	Generator
3-Sulphinylpyruvate	Generator
3-Sulphinylpyruvic acid	Generator
beta-Sulfinyl pyruvate	HMDB
beta-Sulfinyl pyruvic acid	HMDB
2-oxo-3-Sulfinopropanoic acid	HMDB
beta-Sulfinyl-pyruvate	HMDB
beta-Sulfinyl-pyruvic acid	HMDB
Β-sulfinyl pyruvate	HMDB
Β-sulfinyl pyruvic acid	HMDB
Β-sulfinyl-pyruvate	HMDB
Β-sulfinyl-pyruvic acid	HMDB
3-Sulfinylpyruvic acid	Generator

Chemical Formula

C₃H₄O₅S

Average Molecular Mass

152.126 g/mol

Monoisotopic Mass

151.978 g/mol

CAS Registry Number

88947-38-0

IUPAC Name

2-oxo-3-sulfinopropanoic acid

Traditional Name

3-sulfinylpyruvate

SMILES

OC(=O)C(=O)CS(O)=O

InChI Identifier

InChI=1S/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)

InChI Key

JXYLQEMXCAAMOL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Alpha-keto acids and derivatives

Direct Parent

Alpha-keto acids and derivatives

Alternative Parents

Substituents

Alpha-keto acid
Alpha-hydroxy ketone
Sulfinic acid
Ketone
Alkanesulfinic acid
Alkanesulfinic acid or derivatives
Sulfinic acid derivative
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2-oxo monocarboxylic acid (CHEBI:1665 )
sulfur-containing carboxylic acid (CHEBI:1665 )
organosulfinic acid (CHEBI:1665 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	9.89 g/L	ALOGPS
logP	-0.2	ALOGPS
logP	-0.34	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	1.71	ChemAxon
pKa (Strongest Basic)	-9.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	26.89 m³·mol⁻¹	ChemAxon
Polarizability	11.63 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bvl-9300000000-b9d5aeadd8b7738b7353	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0ab9-9600000000-56bba3bcd18999fead91	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f89-0900000000-871c9b0796f2447470ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00li-9600000000-da362e24b25de10e7c3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-47872b5d21e6463c1ffc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1900000000-d91ad6a6d2809d9a6714	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fb9-9400000000-f213ed656a1bcd5e1554	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0w93-9400000000-7973a19a971bd544bf7e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ulc-9600000000-23622faf57828eab4fed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-9000000000-4fae7c347514ef087b68	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-9000000000-5f2edaa9051f5ab324ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-9216d677abe986964826	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-9000000000-64a44662186d1bb88d15	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-16b11026ba456f1a6f3c	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum