MiMeDB: Showing metabocard for 3-Methylthiophene (MMDBc0047654)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:36:08 UTC

Update Date

2022-09-01 01:47:32 UTC

Metabolite ID

MMDBc0047654

Metabolite Identification

Common Name

3-Methylthiophene

Description

3-Methylthiophene is found in coffee and coffee products. 3-Methylthiophene is a maillard product, present in roast coffee aroma.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Methyl-thiophene	HMDB
3-Thiotolene	HMDB
b-Thiotolene	HMDB
beta-Methylthiophene	HMDB
Methyl-3-thiophene	HMDB
P3MT	HMDB, MeSH
Poly(3-methylthiophene)	HMDB, MeSH
Thiophene, 3-methyl-, homopolymer	HMDB

Molecular Formula

C₅H₆S

Average Mass

98.166

Monoisotopic Mass

98.019020882

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3

InChI Key

QENGPZGAWFQWCZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Heteroaromatic compound
Thiophene
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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

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	1	Human feces	Unknown

Exposure Sources

Food Exposures

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	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	19167006
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	24811995

External Links

HMDB ID

HMDB0033119

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011119

KNApSAcK ID

Not Available

Chemspider ID

21111820

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

3-Methylthiophene

METLIN ID

Not Available

PubChem Compound

12024

PDB ID

Not Available

ChEBI ID

Not Available

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 ]
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-Methylthiophene (MMDBc0047654)

MOL for #<Metabolite:0x0000560be1aa6e58>

3D MOL for #<Metabolite:0x0000560be1aa6e58>

3D SDF for #<Metabolite:0x0000560be1aa6e58>

3D-SDF for #<Metabolite:0x0000560be1aa6e58>

PDB for #<Metabolite:0x0000560be1aa6e58>

3D PDB for #<Metabolite:0x0000560be1aa6e58>

SMILES for #<Metabolite:0x0000560be1aa6e58>

INCHI for #<Metabolite:0x0000560be1aa6e58>

Structure for #<Metabolite:0x0000560be1aa6e58>

3D Structure for #<Metabolite:0x0000560be1aa6e58>