MiMeDB: Showing metabocard for 1-Propene, 1-(methylthio)-, (e)- (MMDBc0047634)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:35:10 UTC

Update Date

2022-09-01 01:47:26 UTC

Metabolite ID

MMDBc0047634

Metabolite Identification

Common Name

1-Propene, 1-(methylthio)-, (e)-

Description

(1E)-1-(methylthio)prop-1-ene belongs to the class of organic compounds known as thioenol ethers. Thioenol ethers are compounds containing the enol ether functional group, with the formula R3SCR2=CR1 (1E)-1-(methylthio)prop-1-ene is possibly neutral. These are compounds containing the ester derivative of thiocarboxylic acid,with the general structure R-S-R' (R,R'=alkyl,aryl).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(1E)-1-(Methylsulphanyl)prop-1-ene	Generator

Molecular Formula

C₄H₈S

Average Mass

88.171

Monoisotopic Mass

88.034670946

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C4H8S/c1-3-4-5-2/h3-4H,1-2H3/b4-3+

InChI Key

YJOGCMRDEUBRJD-ONEGZZNKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thioenol ethers. Thioenol ethers are compounds containing the enol ether functional group, with the formula R3SCR2=CR1.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Thioenol ethers

Direct Parent

Thioenol ethers

Alternative Parents

Substituents

Thioenolether
Sulfenyl compound
Hydrocarbon derivative
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

Not Available

Biospecimen Locations

Feces
Saliva

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	1	Human feces	Unknown

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
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Not Specified	Normal	HMDB	24421258
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	23454028

External Links

HMDB ID

HMDB0059843

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

637915

PDB ID

Not Available

ChEBI ID

89721

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD: Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning. J Agric Food Chem. 2009 Nov 11;57(21):10313-22. doi: 10.1021/jf902586n. [PubMed:19845354 ]

Showing metabocard for 1-Propene, 1-(methylthio)-, (e)- (MMDBc0047634)

MOL for #<Metabolite:0x00007f121c023b88>

3D MOL for #<Metabolite:0x00007f121c023b88>

3D SDF for #<Metabolite:0x00007f121c023b88>

3D-SDF for #<Metabolite:0x00007f121c023b88>

PDB for #<Metabolite:0x00007f121c023b88>

3D PDB for #<Metabolite:0x00007f121c023b88>

SMILES for #<Metabolite:0x00007f121c023b88>

INCHI for #<Metabolite:0x00007f121c023b88>

Structure for #<Metabolite:0x00007f121c023b88>

3D Structure for #<Metabolite:0x00007f121c023b88>