MiMeDB: Showing metabocard for 3-Methyl-2-butene thiol (MMDBc0033573)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:54:08 UTC

Update Date

2022-08-31 22:36:49 UTC

Metabolite ID

MMDBc0033573

Metabolite Identification

Common Name

3-Methyl-2-butene thiol

Description

3-Methyl-2-butene-1-thiol is found in alcoholic beverages. Substance responsible for ``sun-struck'' flavour of beer. 3-Methyl-2-butene-1-thiol is found in coffee. 3-Methyl-2-butene-1-thiol is used in food flavouring

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Methyl-2-buten-1-thiol	HMDB
3-Methyl-2-butenethiol	HMDB
3-Methyl-but-2-ene-1-thiol	HMDB
4-mercapto-2-Methyl-2-butene	HMDB
Dimethylallyl mercaptan	HMDB
FEMA 3896	HMDB
Prenyl mercaptan	HMDB
Prenylthiol	HMDB
3-Methyl-2-butene-1-thiol	MeSH

Molecular Formula

C₅H₁₀S

Average Mass

102.198

Monoisotopic Mass

102.05032101

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

5287-45-6

SMILES

Not Available

InChI Identifier

InChI=1S/C5H10S/c1-5(2)3-4-6/h3,6H,4H2,1-2H3

InChI Key

GYDPOKGOQFTYGW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thiols

Sub Class

Alkylthiols

Direct Parent

Alkylthiols

Alternative Parents

Hydrocarbon derivatives

Substituents

Alkylthiol
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

Cytoplasm
Extracellular
Membrane

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
Eukaryota/Fungi	Ascomycota	1	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

External Links

HMDB ID

HMDB0031529

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008136

KNApSAcK ID

Not Available

Chemspider ID

129292

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146586

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Ramirez-Gaona M, Marcu A, Pon A, Guo AC, Sajed T, Wishart NA, Karu N, Djoumbou Feunang Y, Arndt D, Wishart DS: YMDB 2.0: a significantly expanded version of the yeast metabolome database. Nucleic Acids Res. 2017 Jan 4;45(D1):D440-D445. doi: 10.1093/nar/gkw1058. Epub 2016 Nov 28. [PubMed:27899612 ]
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-Methyl-2-butene thiol (MMDBc0033573)

MOL for #<Metabolite:0x00007f12416c2488>

3D MOL for #<Metabolite:0x00007f12416c2488>

3D SDF for #<Metabolite:0x00007f12416c2488>

3D-SDF for #<Metabolite:0x00007f12416c2488>

PDB for #<Metabolite:0x00007f12416c2488>

3D PDB for #<Metabolite:0x00007f12416c2488>

SMILES for #<Metabolite:0x00007f12416c2488>

INCHI for #<Metabolite:0x00007f12416c2488>

Structure for #<Metabolite:0x00007f12416c2488>

3D Structure for #<Metabolite:0x00007f12416c2488>