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 MiMeDB 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 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
Chemical Formula C5 H6 S Average Molecular Weight 98.166 Monoisotopic Molecular Weight 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 Not Available Biological Properties Cellular Locations Biospecimen Locations Tissue Locations Not Available Associated OMIM IDs 114500 (Colorectal cancer)610247 (Eosinophilic esophagitis)Human Proteins and Enzymes Proteins Human Pathways Pathways Metabolic Reactions Not Available
Health Effects and Bioactivity Health Outcome/Bioactivity Metabolite Response/Effect Related Health Condition Evidence Type Measured in Matrix Data Source Reference
Microbial Sources Kingdom Phylum Total species Hosts and Body Sites Microbial Links Fungi Ascomycota 1 Human Feces Unknown
Exposure Sources Source Type Source Sub-type Species Data Source Reference Details Food Coffee Coffea arabica FooDB 31437929 detailsFood Coffee Coffea canephora FooDB 31437929 detailsPlant Fruit Psidium guajava FooDB 31437929 details
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 detailsHuman Feces Detected but not Quantified Adult (>18 years old) Both Normal HMDB 19167006 detailsHuman Feces Detected but not Quantified Adult (>18 years old) Both Normal HMDB 24811995 details
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 References Synthesis Reference 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..
