MiMeDB: Showing metabocard for Sulfoacetaldehyde (MMDBc0048263)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 21:54:59 UTC

Update Date

2022-09-01 02:14:31 UTC

Metabolite ID

MMDBc0048263

Metabolite Identification

Common Name

Sulfoacetaldehyde

Description

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Sulfoacetaldehyde	ChEBI
2-Sulphoacetaldehyde	Generator
Sulphoacetaldehyde	Generator

Molecular Formula

C₂H₄O₄S

Average Mass

124.11

Monoisotopic Mass

123.983029783

IUPAC Name

2-oxoethane-1-sulfonic acid

Traditional Name

sulfoacetaldehyde

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)CC=O

InChI Identifier

InChI=1S/C2H4O4S/c3-1-2-7(4,5)6/h1H,2H2,(H,4,5,6)

InChI Key

JTJIXCMSHWPJJE-UHFFFAOYSA-N

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
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organosulfonic acid (CHEBI:17717 )
alpha-CH2-containing aldehyde (CHEBI:17717 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	44.5 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-1.2	ChemAxon
logS	-0.45	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.44 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	22.06 m³·mol⁻¹	ChemAxon
Polarizability	9.45 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1900000000-30ff6688765963020e51	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0007-9300000000-5fe444a7d5bd0ec11f2c	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-9000000000-7b03e90b0736acd9e864	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9300000000-0c2f295d2efe7c848aba	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-008c-9200000000-803ca1f32e2f9fef80f8	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9100000000-fb9ee672d19470b299c4	2019-02-23	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0008479	Taurine	L-Alanine	Not Available		VMH	30371894
MMDBr0008480	Sulfoacetaldehyde	Acetyl phosphate	Not Available		VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	12	Human feces; Human ; Human subgingival plaque	Metabolic reconstruction
Archaea/Archaea	Euryarchaeota	4
Bacteria	Firmicutes	1

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00000763

Chemspider ID

Not Available

KEGG Compound ID

C00593

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

160226

PDB ID

Not Available

ChEBI ID

17717

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Sulfoacetaldehyde (MMDBc0048263)

MOL for #<Metabolite:0x00007fdaf38a8cb8>

3D MOL for #<Metabolite:0x00007fdaf38a8cb8>

3D SDF for #<Metabolite:0x00007fdaf38a8cb8>

3D-SDF for #<Metabolite:0x00007fdaf38a8cb8>

PDB for #<Metabolite:0x00007fdaf38a8cb8>

3D PDB for #<Metabolite:0x00007fdaf38a8cb8>

SMILES for #<Metabolite:0x00007fdaf38a8cb8>

INCHI for #<Metabolite:0x00007fdaf38a8cb8>

Structure for #<Metabolite:0x00007fdaf38a8cb8>

3D Structure for #<Metabolite:0x00007fdaf38a8cb8>