Showing Compound 3-sulfopyruvate (FDB030464)

Record Information

Version

1.0

Creation date

2015-05-07 19:18:50 UTC

Update date

2019-11-26 03:21:45 UTC

Primary ID

FDB030464

Secondary Accession Numbers

FDB023289

Chemical Information

FooDB Name

3-sulfopyruvate

Description

Sulfopyruvate, also known as 2-carboxy-2-oxoethanesulfonic acid or beta-sulfopyruvic acid, belongs to alpha-keto acids and derivatives class of compounds. Those are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon. Sulfopyruvate is soluble (in water) and an extremely strong acidic compound (based on its pKa). Sulfopyruvate can be found in a number of food items such as french plantain, sago palm, sweet cherry, and ostrich fern, which makes sulfopyruvate a potential biomarker for the consumption of these food products. Sulfopyruvate exists in all living organisms, ranging from bacteria to humans.

CAS Number

98022-26-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Carboxy-2-oxoethanesulfonic acid	ChEBI
3-Sulfopyruvate	ChEBI
beta-Sulfopyruvic acid	ChEBI
SULFopyruvATE	ChEBI
2-Carboxy-2-oxoethanesulfonate	Generator
2-Carboxy-2-oxoethanesulphonate	Generator
2-Carboxy-2-oxoethanesulphonic acid	Generator
3-Sulphopyruvate	Generator
3-Sulphopyruvic acid	Generator
b-Sulfopyruvate	Generator
b-Sulfopyruvic acid	Generator
b-Sulphopyruvate	Generator
b-Sulphopyruvic acid	Generator
beta-Sulfopyruvate	Generator
beta-Sulphopyruvate	Generator
beta-Sulphopyruvic acid	Generator
Β-sulfopyruvate	Generator
Β-sulfopyruvic acid	Generator
Β-sulphopyruvate	Generator
Β-sulphopyruvic acid	Generator
Sulfopyruvic acid	Generator
Sulphopyruvate	Generator
Sulphopyruvic acid	Generator
2-oxo-3-SulfO-propanoate	HMDB
2-oxo-3-SulfO-propanoic acid	HMDB
2-oxo-3-Sulfopropanoate	HMDB
2-oxo-3-Sulfopropanoic acid	HMDB
3-Sulfonatopyruvate	HMDB

Predicted Properties

Property	Value	Source
Water Solubility	12.9 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-0.74	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	108.74 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	28.33 m³·mol⁻¹	ChemAxon
Polarizability	12.46 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

C3H4O6S

IUPAC name

2-oxo-3-sulfopropanoic acid

InChI Identifier

InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)

InChI Key

BUTHMSUEBYPMKJ-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

168.125

Monoisotopic Molecular Weight

167.97285855

Classification

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
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Ketone
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

carboxyalkanesulfonic acid (CHEBI:16894 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant:

Animal

Role

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
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

Type	Description	Splash Key	View
Predicted GC-MS	3-Sulfopyruvic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006x-9300000000-8fb65d208d027ce47187	Spectrum
Predicted GC-MS	3-Sulfopyruvic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dl-9310000000-852dd197381758581de3	Spectrum
Predicted GC-MS	3-Sulfopyruvic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-094511841526eb040890	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0g4i-2900000000-77b615b663328d3fe524	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9500000000-bf672301532b1817de74	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-4e67b7b2992779903679	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-3900000000-9801b0e1faeb0f73a93b	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-7900000000-7a1af7df664000361846	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-5900000000-8c6e190717a212c1f83b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9100000000-762dfd631fed0cc2e666	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-9000000000-440cd593424b9672a3c7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-62e3604ba5cc3505465b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0089-9600000000-fad73b53a872db46f577	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-ff8f9426210041ec9988	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 3-sulfopyruvate (FDB030464)

Structure for FDB030464 (3-sulfopyruvate)