MiMeDB: Showing metabocard for delta-Octalactone (MMDBc0033621)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:56:15 UTC

Update Date

2022-08-31 22:37:08 UTC

MiMeDB ID

MMDBc0033621

Metabolite Identification

Common Name

delta-Octalactone

Description

xi-Tetrahydro-6-propyl-2H-pyran-2-one belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. xi-Tetrahydro-6-propyl-2H-pyran-2-one is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, XI-tetrahydro-6-propyl-2H-pyran-2-one is considered to be a fatty ester lipid molecule. xi-Tetrahydro-6-propyl-2H-pyran-2-one has been detected, but not quantified, in fats and oils and fruits. This could make XI-tetrahydro-6-propyl-2H-pyran-2-one a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₁₄O₂

Average Molecular Weight

142.1956

Monoisotopic Molecular Weight

142.099379692

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

698-76-0

SMILES

Not Available

InChI Identifier

InChI=1S/C8H14O2/c1-2-4-7-5-3-6-8(9)10-7/h7H,2-6H2,1H3

InChI Key

FYTRVXSHONWYNE-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

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

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

Loscos N, Hernandez-Orte P, Cacho J, Ferreira V: Release and formation of varietal aroma compounds during alcoholic fermentation from nonfloral grape odorless flavor precursors fractions. J Agric Food Chem. 2007 Aug 8;55(16):6674-84. doi: 10.1021/jf0702343. Epub 2007 Jul 7. [PubMed:17616208 ]
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 delta-Octalactone (MMDBc0033621)

MOL for #<Metabolite:0x000055b76a7d7108>

3D MOL for #<Metabolite:0x000055b76a7d7108>

3D SDF for #<Metabolite:0x000055b76a7d7108>

3D-SDF for #<Metabolite:0x000055b76a7d7108>

PDB for #<Metabolite:0x000055b76a7d7108>

3D PDB for #<Metabolite:0x000055b76a7d7108>

SMILES for #<Metabolite:0x000055b76a7d7108>

INCHI for #<Metabolite:0x000055b76a7d7108>

Structure for #<Metabolite:0x000055b76a7d7108>

3D Structure for #<Metabolite:0x000055b76a7d7108>