MiMeDB: Showing metabocard for 3-Methyl-4-octanolide (MMDBc0033574)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:54:12 UTC

Update Date

2025-01-16 03:42:45 UTC

Metabolite ID

MMDBc0033574

Metabolite Identification

Common Name

3-Methyl-4-octanolide

Description

Quercuslactone b is found in alcoholic beverages. Quercuslactone b is present in aged spirit

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Molecular Formula

C₉H₁₆O₂

Average Mass

156.2221

Monoisotopic Mass

156.1150298

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

39212-23-2

SMILES

Not Available

InChI Identifier

InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3

InChI Key

WNVCMFHPRIBNCW-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

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

Metabolic Reactions

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; Human saliva	Unknown

Exposure Sources

Other Exposures

Source Type	Activity	Data Source	Reference
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

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-4-octanolide (MMDBc0033574)

MOL for #<Metabolite:0x00007fca688eff00>

3D MOL for #<Metabolite:0x00007fca688eff00>

3D SDF for #<Metabolite:0x00007fca688eff00>

3D-SDF for #<Metabolite:0x00007fca688eff00>

PDB for #<Metabolite:0x00007fca688eff00>

3D PDB for #<Metabolite:0x00007fca688eff00>

SMILES for #<Metabolite:0x00007fca688eff00>

INCHI for #<Metabolite:0x00007fca688eff00>

Structure for #<Metabolite:0x00007fca688eff00>

3D Structure for #<Metabolite:0x00007fca688eff00>