MiMeDB: Showing metabocard for 2-(methylsulfanyl)acetaldehyde (MMDBc0054153)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 22:56:17 UTC

Update Date

2022-09-01 02:27:31 UTC

Metabolite ID

MMDBc0054153

Metabolite Identification

Common Name

2-(methylsulfanyl)acetaldehyde

Description

(Methylthio)acetaldehyde, also known as 2-[methylthio]ethanal or methylmercapto acetaldehyde, belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups (Methylthio)acetaldehyde is a garlic, mustard, and nutty tasting compound. Based on a literature review very few articles have been published on (Methylthio)acetaldehyde.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Methylmercapto)acetaldehyde	ChEBI
2-(Methylsulfanyl)acetaldehyde	ChEBI
2-(Methylthio)acetaldehyde	ChEBI
2-[Methylthio]ethanal	ChEBI
2-Methylthioacetaldehyde	ChEBI
Methylmercapto acetaldehyde	ChEBI
Methylthioethanal	ChEBI
2-(Methylsulphanyl)acetaldehyde	Generator
2-Methylsulfanylacetaldehyde	HMDB
FEMA 3206	HMDB
Methylthioacetaldehyde	HMDB
(Methylsulphanyl)acetaldehyde	Generator

Molecular Formula

C₃H₆OS

Average Mass

90.144

Monoisotopic Mass

90.013935504

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C3H6OS/c1-5-3-2-4/h2H,3H2,1H3

InChI Key

NCNSBFDGXBKAKB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Dialkylthioethers

Direct Parent

Dialkylthioethers

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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	2	Human

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0031718

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008381

KNApSAcK ID

Not Available

Chemspider ID

9063092

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10887828

PDB ID

Not Available

ChEBI ID

141184

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

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 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for 2-(methylsulfanyl)acetaldehyde (MMDBc0054153)

MOL for #<Metabolite:0x00007f1240c501d0>

3D MOL for #<Metabolite:0x00007f1240c501d0>

3D SDF for #<Metabolite:0x00007f1240c501d0>

3D-SDF for #<Metabolite:0x00007f1240c501d0>

PDB for #<Metabolite:0x00007f1240c501d0>

3D PDB for #<Metabolite:0x00007f1240c501d0>

SMILES for #<Metabolite:0x00007f1240c501d0>

INCHI for #<Metabolite:0x00007f1240c501d0>

Structure for #<Metabolite:0x00007f1240c501d0>

3D Structure for #<Metabolite:0x00007f1240c501d0>