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

2024-09-29 04:18:34 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
5-Hydroxydecanoate delta-lactone	Generator
5-Hydroxydecanoate δ-lactone	Generator
5-Hydroxydecanoic acid δ-lactone	Generator
Δ-amylvalerolactone	Generator
Δ-decalactone	Generator
(+/-)-5-decanolide	HMDB
(+/-)-6-pentyltetrahydro-2H-pyran-2-one	HMDB
(+/-)-delta-pentyl-delta-valerolactone	HMDB
5-Amyl-5-hydroxypentanoic acid lactone	HMDB
5-Decalactone	HMDB
5-Decanolide (laquo deltaraquo -decalactone)	HMDB
5-Hydroxydecanoic acid lactone	HMDB
5-Hydroxydecanoic acid laquo deltaraquo -lactone	HMDB
5-Hydroxydecanoic lactone	HMDB
5-Pentyl-5-pentanolide	HMDB
Amyl-delta-valerolactone	HMDB
Amyl-laquo deltaraquo -valerolactone	HMDB
D-Decalactone	HMDB
Decan-5-olide	HMDB
Decanoic acid, 5-hydroxy-, laquo deltaraquo -lactone	HMDB
Decanolide-1,5	HMDB
delta-Decanolactone	HMDB
delta-Pentyl-delta-valerolactone	HMDB
FEMA 2361	HMDB
laquo deltaraquo -Amylvalerolactone	HMDB
laquo deltaraquo -Decalactone	HMDB
laquo deltaraquo -Decanolactone	HMDB
laquo deltaraquo -Decanolide	HMDB
LT laquo deltaraquo GT -Decalactone	HMDB
tetrahydro-6-Pentyl-2H-pyran-2-one	HMDB
delta-Decalactone	ChEBI
5-Pentyl-δ-valerolactone	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

Description

Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Delta valerolactones

Direct Parent

Delta valerolactones

Alternative Parents

Substituents

Delta_valerolactone
Delta valerolactone
Oxane
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

delta-lactone (CHEBI:87327 )
Lactones (LMFA07040028 )

Functional Ontology

Not Available

Physical Properties

State

Solid

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

Not Available

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

Source Type	Source Sub-type	Species	Data Source	Reference
Plant	Juice	Rubus	FooDB	31437929
Plant	Endosperm	Cocos nucifera	FooDB	31437929
Plant	Fruit juice	Vaccinium myrtillus	FooDB	31437929
Plant	Fruit	Vaccinium myrtillus	FooDB	31437929
Plant	Fruit	Rubus	FooDB	31437929

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0037116

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016109

KNApSAcK ID

C00023985

Chemspider ID

12282

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Δ-Decalactone

METLIN ID

Not Available

PubChem Compound

12810

PDB ID

Not Available

ChEBI ID

87327

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 1,5-Decanolide (MMDBc0033552)

MOL for #<Metabolite:0x00007f46d84f9f18>

3D MOL for #<Metabolite:0x00007f46d84f9f18>

3D SDF for #<Metabolite:0x00007f46d84f9f18>

3D-SDF for #<Metabolite:0x00007f46d84f9f18>

PDB for #<Metabolite:0x00007f46d84f9f18>

3D PDB for #<Metabolite:0x00007f46d84f9f18>

SMILES for #<Metabolite:0x00007f46d84f9f18>

INCHI for #<Metabolite:0x00007f46d84f9f18>

Structure for #<Metabolite:0x00007f46d84f9f18>

3D Structure for #<Metabolite:0x00007f46d84f9f18>