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

2022-09-01 02:28:23 UTC

MiMeDB ID

MMDBc0054300

Metabolite Identification

Common Name

7-isopropyl-4-methyloxepan-2-one

Description

7-isopropyl-4-methyloxepan-2-one is also known as 4-methyl-7-(1-methylethyl)-2-oxepanone or 4-methyl-7-isopropyl-2-oxepanone. Based on a literature review very few articles have been published on 7-isopropyl-4-methyloxepan-2-one.

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

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

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

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

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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
	Actinobacteria	1

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

7-isopropyl-4-methyloxepan-2-ones

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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:0x0000564abf632e90>

3D MOL for #<Metabolite:0x0000564abf632e90>

3D SDF for #<Metabolite:0x0000564abf632e90>

3D-SDF for #<Metabolite:0x0000564abf632e90>

PDB for #<Metabolite:0x0000564abf632e90>

3D PDB for #<Metabolite:0x0000564abf632e90>

SMILES for #<Metabolite:0x0000564abf632e90>

INCHI for #<Metabolite:0x0000564abf632e90>

Structure for #<Metabolite:0x0000564abf632e90>

3D Structure for #<Metabolite:0x0000564abf632e90>