MiMeDB: Showing metabocard for 1,5-Decanolide (MMDBc0033552)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:53:16 UTC

Update Date

2022-08-31 22:36:43 UTC

Metabolite ID

MMDBc0033552

Metabolite Identification

Common Name

1,5-Decanolide

Description

delta-Decalactone, also known as 5-decanolide or δ-amylvalerolactone, belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Thus, delta-decalactone is considered to be a fatty ester lipid molecule. delta-Decalactone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. delta-Decalactone is a sweet, apricot, and butter tasting compound. delta-Decalactone has been detected, but not quantified, in several different foods, such as coconuts, evergreen blackberries, bilberries, milk and milk products, and fats and oils. This could make delta-decalactone a potential biomarker for the consumption of these foods. A delta-lactone that is 5-valerolactone substituted by a pentyl group at position 6.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Decanolide	ChEBI
5-Hydroxydecanoic acid delta-lactone	ChEBI
6-Pentyltetrahydro-2H-pyran-2-one	ChEBI
6-Pentylvalerolactone	ChEBI
delta-Amylvalerolactone	ChEBI
delta-Decalactone	ChEBI
5-Hydroxydecanoate delta-lactone	Generator
5-Hydroxydecanoate δ-lactone	Generator
5-Hydroxydecanoic acid δ-lactone	Generator
Δ-amylvalerolactone	Generator
Δ-decalactone	Generator

Molecular Formula

C₁₀H₁₈O₂

Average Mass

170.2487

Monoisotopic Mass

170.13067982

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

705-86-2

SMILES

Not Available

InChI Identifier

InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3

InChI Key

GHBSPIPJMLAMEP-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

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

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

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

87327

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 1,5-Decanolide (MMDBc0033552)

MOL for #<Metabolite:0x0000560bdef35468>

3D MOL for #<Metabolite:0x0000560bdef35468>

3D SDF for #<Metabolite:0x0000560bdef35468>

3D-SDF for #<Metabolite:0x0000560bdef35468>

PDB for #<Metabolite:0x0000560bdef35468>

3D PDB for #<Metabolite:0x0000560bdef35468>

SMILES for #<Metabolite:0x0000560bdef35468>

INCHI for #<Metabolite:0x0000560bdef35468>

Structure for #<Metabolite:0x0000560bdef35468>

3D Structure for #<Metabolite:0x0000560bdef35468>