MiMeDB: Showing metabocard for 7-isopropyl-4-methyloxepan-2-one (MMDBc0054300)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:05:29 UTC

Update Date

2024-10-09 17:52:11 UTC

Metabolite ID

MMDBc0054300

Metabolite Identification

Common Name

7-isopropyl-4-methyloxepan-2-one

Description

Menthone lactone belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. Menthone lactone is a brown, maple syrup, and sugar tasting compound. Based on a literature review very few articles have been published on Menthone lactone.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Methyl-7-(1-methylethyl)-2-oxepanone	ChEBI
4-Methyl-7-(1-methylethyl)oxepan-2-one	ChEBI
4-Methyl-7-isopropyl-2-oxepanone	ChEBI
6-Hydroxy-3,7-dimethylcaprylic acid epsilon-lactone	ChEBI
6-Hydroxy-3,7-dimethyloctanoic acid lactone	ChEBI
6-Hydroxy-3,7-dimethylcaprylate epsilon-lactone	Generator
6-Hydroxy-3,7-dimethyloctanoate lactone	Generator
(4R-trans)-4-Methyl-7-(1-methylethyl)-2-oxepanone	HMDB
(4R-trans)-7-Isopropyl-4-methyloxepan-2-one	HMDB
3,7-Dimethyl-6-octanolide	HMDB
3-Methyl-6-isopropyl-6-hexanolide	HMDB
4-Methyl-7-(1-methylethyl)-(4R,7S)-2-oxepanone	HMDB
4-Methyl-7-(propan-2-yl)oxepan-2-one	HMDB
7-Isopropyl-4-methyloxepan-2-one	HMDB
FEMA 3355	HMDB

Molecular Formula

C₁₀H₁₈O₂

Average Mass

170.2487

Monoisotopic Mass

170.13067982

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3

InChI Key

GGAXPLCKKANQED-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Not Available

Direct Parent

Lactones

Alternative Parents

Substituents

Caprolactone
Oxepane
Lactone
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

epsilon-lactone (CHEBI:50243 )
Menthane monoterpenoids (C18066 )
a 7-isopropyl-4-methyloxepan-2-one (CPD-10108 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Extracellular
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
Bacteria	Actinobacteria	1	Human

Exposure Sources

Source Type	Activity	Data Source	Reference
Cosmetics	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

HMDB0040330

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

7-isopropyl-4-methyloxepan-2-ones

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62349

PDB ID

Not Available

ChEBI ID

50243

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]
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 7-isopropyl-4-methyloxepan-2-one (MMDBc0054300)

MOL for #<Metabolite:0x00007fdaec4846c0>

3D MOL for #<Metabolite:0x00007fdaec4846c0>

3D SDF for #<Metabolite:0x00007fdaec4846c0>

3D-SDF for #<Metabolite:0x00007fdaec4846c0>

PDB for #<Metabolite:0x00007fdaec4846c0>

3D PDB for #<Metabolite:0x00007fdaec4846c0>

SMILES for #<Metabolite:0x00007fdaec4846c0>

INCHI for #<Metabolite:0x00007fdaec4846c0>

Structure for #<Metabolite:0x00007fdaec4846c0>

3D Structure for #<Metabolite:0x00007fdaec4846c0>