MiMeDB: Showing metabocard for 3-(Methylsulfanyl)Propanal (MMDBc0033489)

Plant

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:50:47 UTC

Update Date

2022-08-31 22:36:25 UTC

Metabolite ID

MMDBc0033489

Metabolite Identification

Common Name

3-(Methylsulfanyl)Propanal

Description

3-(Methylthio)propanal, also known as 3-methylsulfanylpropanal or 4-thiapentanal, belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. 3-(Methylthio)propanal is a beef, cooked potato, and creamy tasting compound. 3-(Methylthio)propanal has been detected, but not quantified in, several different foods, such as burdocks (Arctium lappa), epazotes (Dysphania ambrosioides), other cereal product, brassicas, and okras (Abelmoschus esculentus). This could make 3-(methylthio)propanal a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-(Methylthio)propanal.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(Methylmercapto)propionaldehyde	ChEBI
3-(Methylthio)propionaldehyde	ChEBI
3-Methylsulfanylpropanal	ChEBI
4-Thiapentanal	ChEBI
beta-(Methylmercapto)propionaldehyde	ChEBI
beta-(Methylthio)propionaldehyde	ChEBI
Methional	ChEBI
3-Methylsulphanylpropanal	Generator
b-(Methylmercapto)propionaldehyde	Generator
Β-(methylmercapto)propionaldehyde	Generator
b-(Methylthio)propionaldehyde	Generator
Β-(methylthio)propionaldehyde	Generator
3-(Methylsulfanyl)propanal	HMDB
3-(methylthio)-1-Propanal	HMDB
3-(methylthio)-Propanal	HMDB
3-(methylthio)-Propionaldehyde	HMDB
3-(methylthio)Propanal (methional)	HMDB
3-(methylthio)Propionaldehyde (methional)	HMDB
3-(methylthio)Propionaldehyde, 8ci	HMDB
3-(Methylthiol)propanal	HMDB
3-(methythio)-Propanal	HMDB
3-methylmercapto-Propionaldehyde	HMDB
3-Methylmercaptopropyl aldehyde	HMDB
3-Methylsulfanyl-propanal	HMDB
3-Methylsulfanyl-propionaldehyde	HMDB
3-methylthio-Propionaldehyde	HMDB
3-Methylthiopropanal	HMDB
3-Methylthiopropional	HMDB
3-[methylthio]Propionaldehyde	HMDB
beta -(methylmercapto)Propionaldehyde	HMDB
beta -(methylthio)Propionaldehyde	HMDB
C4H8OS	HMDB
FEMA 2747	HMDB
Methylmercaptoaldehyde	HMDB
Methylmercaptopropionaldehyde	HMDB, MeSH
Methylmercaptopropionic aldehyde	HMDB
MMP	HMDB
3-(Methylthio)propanal	ChEBI

Molecular Formula

C₄H₈OS

Average Mass

104.171

Monoisotopic Mass

104.029585568

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

3268-49-3

SMILES

Not Available

InChI Identifier

InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3

InChI Key

CLUWOWRTHNNBBU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-hydrogen aldehydes

Alternative Parents

Substituents

Alpha-hydrogen aldehyde
Dialkylthioether
Sulfenyl compound
Thioether
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

aliphatic sulfide (CHEBI:49017 )
an organosulfur compound (CPD-7036 )

Functional Ontology

Not Available

Physical Properties

State

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

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

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
Eukaryota/Fungi	Ascomycota	2	Human feces	Unknown

Exposure Sources

Food Exposures

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
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	17314143
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	23454028

External Links

HMDB ID

HMDB0031857

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008541

KNApSAcK ID

Not Available

Chemspider ID

17597

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18635

PDB ID

Not Available

ChEBI ID

49017

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 3-(Methylsulfanyl)Propanal (MMDBc0033489)

MOL for #<Metabolite:0x0000560be0583aa8>

3D MOL for #<Metabolite:0x0000560be0583aa8>

3D SDF for #<Metabolite:0x0000560be0583aa8>

3D-SDF for #<Metabolite:0x0000560be0583aa8>

PDB for #<Metabolite:0x0000560be0583aa8>

3D PDB for #<Metabolite:0x0000560be0583aa8>

SMILES for #<Metabolite:0x0000560be0583aa8>

INCHI for #<Metabolite:0x0000560be0583aa8>

Structure for #<Metabolite:0x0000560be0583aa8>

3D Structure for #<Metabolite:0x0000560be0583aa8>