ECMDB: Sulfoacetate (ECMDB21358) (M2MDB001755)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References Enzymes (4)Transporters (7)XML

Proteins (8)

Record Information

Version

2.0

Creation Date

2012-07-30 14:55:27 -0600

Update Date

2015-06-03 17:21:13 -0600

Secondary Accession Numbers

ECMDB21358

Identification

Name:

Sulfoacetate

Description

Sulfoacetate is a member of the chemical class known as Sulfonic Acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R = H). Sulfoacetate is invovled in Taurine and hypotaurine metabolism. (KEGG)

Structure

MOL SDF PDB SMILES InChI

Synonyms:

2-Sulfoacetate
2-Sulfoacetic acid
2-Sulphoacetate
2-Sulphoacetic acid
Sulfoacetate
Sulfoacetic acid
Sulfoethanoate
Sulfoethanoic acid
Sulphoacetate
Sulphoacetic acid
Sulphoethanoate
Sulphoethanoic acid

Chemical Formula:

C₂H₄O₅S

Weight:

Average: 140.115
Monoisotopic: 139.977943928

InChI Key:

AGGIJOLULBJGTQ-UHFFFAOYSA-N

InChI:

InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)

CAS number:

123-43-3

IUPAC Name:

2-sulfoacetic acid

Traditional IUPAC Name:

sulfoacetic acid

SMILES:

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

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).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Organosulfonic acids

Alternative Parents

Substituents

Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

carboxyalkanesulfonic acid (CHEBI:50519 )

Physical Properties

State:

Solid

Charge:

-2

Melting point:

85 °C

Experimental Properties:

Property	Value	Source

Predicted Properties

Property	Value	Source
Water Solubility	33 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-1	ChemAxon
logS	-0.63	ALOGPS
pKa (Strongest Acidic)	-1.8	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	2	ChemAxon
Refractivity	22.99 m³·mol⁻¹	ChemAxon
Polarizability	10.32 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations:

Cytoplasm

Reactions:

Adenosine triphosphate + Water + Sulfoacetate > ADP + Hydrogen ion + Phosphate + Sulfoacetate
Adenosine triphosphate + Water + Sulfoacetate > ADP + Hydrogen ion + Phosphate + Sulfoacetate
FMNH + Oxygen + Sulfoacetate > Flavin Mononucleotide + Glyoxylic acid + Hydrogen ion + Water + Sulfite

SMPDB Pathways:

Not Available

KEGG Pathways:

Not Available

EcoCyc Pathways:

Not Available

Concentrations

Not Available

Spectra

Spectra:

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0536-9100000000-412805e86cc096098b5d	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dl-0900000000-bc587f8b1757af83f457	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dm-8900000000-677bbf88a941db25b2dc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-d135f974178d93b387d1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-2900000000-e1d515515fcb79bcf577	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000f-9400000000-86c4e59c8896587e66ef	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fu-9800000000-4c6341042fc29335a0ce	View in MoNA
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer

References

References:

Not Available

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CHEBI ID	50519
HMDB ID	HMDB0258590
Pubchem Compound ID	31257
Kegg ID	C14179
ChemSpider ID	28997
Wikipedia ID	Not Available
BioCyc ID	CPD-10246
EcoCyc ID	CPD-10246
Ligand Expo	SAT

Enzymes

Protein Details

1. Alkanesulfonate monooxygenase

General function:: Involved in alkanesulfonate monooxygenase activity
Specific function:: Involved in desulfonation of aliphatic sulfonates. Catalyzes the conversion of pentanesulfonic acid to sulfite and pentaldehyde and is able to desulfonate a wide range of sulfonated substrates including C-2 to C-10 unsubstituted linear alkanesulfonates, substituted ethanesulfonic acids and sulfonated buffers
Gene Name:: ssuD
Uniprot ID:: P80645
Molecular weight:: 41736

Reactions

An alkanesufonate (R-CH(2)-SO(3)H) + FMNH(2) + O(2) = an aldehyde (R-CHO) + FMN + sulfite + H(2)O.

Protein Details

2. Putative aliphatic sulfonates transport permease protein ssuC

General function:: Involved in transporter activity
Specific function:: Part of a binding-protein-dependent transport system for aliphatic sulfonates. Probably responsible for the translocation of the substrate across the membrane
Gene Name:: ssuC
Uniprot ID:: P75851
Molecular weight:: 28925

Protein Details

3. Putative aliphatic sulfonates-binding protein

General function:: Involved in sulfur compound metabolic process
Specific function:: Part of a binding-protein-dependent transport system for aliphatic sulfonates. Putative binding protein
Gene Name:: ssuA
Uniprot ID:: P75853
Molecular weight:: 34557

Protein Details

4. Aliphatic sulfonates import ATP-binding protein SsuB

General function:: Involved in nucleotide binding
Specific function:: Part of the ABC transporter complex SsuABC involved in aliphatic sulfonates import. Responsible for energy coupling to the transport system (Probable)
Gene Name:: ssuB
Uniprot ID:: P0AAI1
Molecular weight:: 27738

Transporters

Protein Details

1. Putative aliphatic sulfonates transport permease protein ssuC

General function:: Involved in transporter activity
Specific function:: Part of a binding-protein-dependent transport system for aliphatic sulfonates. Probably responsible for the translocation of the substrate across the membrane
Gene Name:: ssuC
Uniprot ID:: P75851
Molecular weight:: 28925

Protein Details

2. Putative aliphatic sulfonates-binding protein

General function:: Involved in sulfur compound metabolic process
Specific function:: Part of a binding-protein-dependent transport system for aliphatic sulfonates. Putative binding protein
Gene Name:: ssuA
Uniprot ID:: P75853
Molecular weight:: 34557

Protein Details

3. Outer membrane protein N

General function:: Involved in transporter activity
Specific function:: Non-specific porin
Gene Name:: ompN
Uniprot ID:: P77747
Molecular weight:: 41220

Protein Details

4. Outer membrane pore protein E

General function:: Involved in transporter activity
Specific function:: Uptake of inorganic phosphate, phosphorylated compounds, and some other negatively charged solutes
Gene Name:: phoE
Uniprot ID:: P02932
Molecular weight:: 38922

Protein Details

5. Outer membrane protein F

General function:: Involved in transporter activity
Specific function:: OmpF is a porin that forms passive diffusion pores which allow small molecular weight hydrophilic materials across the outer membrane. It is also a receptor for the bacteriophage T2
Gene Name:: ompF
Uniprot ID:: P02931
Molecular weight:: 39333

Protein Details

6. Aliphatic sulfonates import ATP-binding protein SsuB

General function:: Involved in nucleotide binding
Specific function:: Part of the ABC transporter complex SsuABC involved in aliphatic sulfonates import. Responsible for energy coupling to the transport system (Probable)
Gene Name:: ssuB
Uniprot ID:: P0AAI1
Molecular weight:: 27738

Protein Details

7. Outer membrane protein C

General function:: Involved in transporter activity
Specific function:: Forms passive diffusion pores which allow small molecular weight hydrophilic materials across the outer membrane
Gene Name:: ompC
Uniprot ID:: P06996
Molecular weight:: 40368

Sulfoacetate (ECMDB21358) (M2MDB001755)

Structure for #<Compound:0xa5844770>

Enzymes

Reactions

Transporters