MiMeDB: Showing metabocard for 1,5-Dodecanolide (MMDBc0033553)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:53:18 UTC

Update Date

2024-09-29 04:00:17 UTC

Metabolite ID

MMDBc0033553

Metabolite Identification

Common Name

1,5-Dodecanolide

Description

xi-5-Dodecanolide belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Thus, XI-5-dodecanolide is considered to be a fatty ester. xi-5-Dodecanolide is a sweet, buttery, and coconut tasting compound. xi-5-Dodecanolide is found, on average, in the highest concentration within peppermints (Mentha X piperita). xi-5-Dodecanolide has also been detected, but not quantified in, a few different foods, such as blackberries (Rubus), coconuts (Cocos nucifera), and evergreen blackberries (Rubus laciniatus). This could make XI-5-dodecanolide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on xi-5-Dodecanolide.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+/-)-5-dodecanolide	HMDB
(+/-)-6-heptyltetrahydro-2H-pyran-2-one	HMDB
(+/-)-delta-heptyl-delta-valerolactone	HMDB
5-Dodecalactone	HMDB
5-Hydroxydodecanoic acid delta-lactone	HMDB
5-Hydroxydodecanoic acid lactone	HMDB
6-heptyltetrahydro-2H-Pyran-2-one	HMDB
delta-Dodecalactone	HMDB
delta-Dodecanolactone	HMDB
delta-Heptyl-delta-valerolactone	HMDB
Dodecan-5-olide	HMDB
Dodecanoic acid, 5-hydroxy-, delta-lactone	HMDB
Dodecanolide-1,5	HMDB
N-Heptyl-delta-valerolactone	HMDB
Δ-dodecalactone	Generator

Molecular Formula

C₁₂H₂₂O₂

Average Mass

198.3019

Monoisotopic Mass

198.161979948

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

35221-79-5

SMILES

Not Available

InChI Identifier

InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3

InChI Key

QRPLZGZHJABGRS-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

Lactones (LMFA07040040 )

Functional Ontology

Not Available

Physical Properties

State

Expected 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	Fruit	Rubus	FooDB	31437929
Plant	Endosperm	Cocos nucifera	FooDB	31437929
Plant	Leaves	Mentha x piperita	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

HMDB0037742

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016873

KNApSAcK ID

Not Available

Chemspider ID

12314

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12844

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 1,5-Dodecanolide (MMDBc0033553)

MOL for #<Metabolite:0x00007f46cc322750>

3D MOL for #<Metabolite:0x00007f46cc322750>

3D SDF for #<Metabolite:0x00007f46cc322750>

3D-SDF for #<Metabolite:0x00007f46cc322750>

PDB for #<Metabolite:0x00007f46cc322750>

3D PDB for #<Metabolite:0x00007f46cc322750>

SMILES for #<Metabolite:0x00007f46cc322750>

INCHI for #<Metabolite:0x00007f46cc322750>

Structure for #<Metabolite:0x00007f46cc322750>

3D Structure for #<Metabolite:0x00007f46cc322750>