MiMeDB: Showing metabocard for Ethyl 2-methyl butanoate (MMDBc0033402)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:47:05 UTC

Update Date

2024-09-29 03:32:30 UTC

Metabolite ID

MMDBc0033402

Metabolite Identification

Common Name

Ethyl 2-methyl butanoate

Description

Ethyl 2-methylbutyrate is found in bilberry. Ethyl 2-methylbutyrate is found in many fruits, e.g.raw and cooked apple, apricot, orange, grapefruit. Ethyl 2-methylbutyrate is a flavouring agent. Ethyl 2-methylbutyrate is used in fruit flavouring.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methylbutanoic acid ethyl ester	ChEBI
Butanoic acid, 2-methyl-, ethyl ester	ChEBI
Butyric acid, 2-methyl-, ethyl ester	ChEBI
Ethyl 2-methylbutanoate	ChEBI
Ethyl alpha-methylbutyrate	ChEBI
2-Methylbutanoate ethyl ester	Generator
Butanoate, 2-methyl-, ethyl ester	Generator
Butyrate, 2-methyl-, ethyl ester	Generator
Ethyl 2-methylbutanoic acid	Generator
Ethyl a-methylbutyrate	Generator
Ethyl a-methylbutyric acid	Generator
Ethyl alpha-methylbutyric acid	Generator
Ethyl α-methylbutyrate	Generator
Ethyl α-methylbutyric acid	Generator
Ethyl 2-methylbutyric acid	Generator

Molecular Formula

C₇H₁₄O₂

Average Mass

130.1849

Monoisotopic Mass

130.099379692

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

7452-79-1

SMILES

Not Available

InChI Identifier

InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3

InChI Key

HCRBXQFHJMCTLF-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Feces

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
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Food Exposures

Other Exposures

Source Type	Activity	Data Source	Reference
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	17314143
Human Feces	Detected but not Quantified	Newborn (0-30 days old)	Both	Normal	HMDB	21386183
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	23454028

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

88452

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
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..
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Ethyl 2-methyl butanoate (MMDBc0033402)

MOL for #<Metabolite:0x00007fc9dcb95e58>

3D MOL for #<Metabolite:0x00007fc9dcb95e58>

3D SDF for #<Metabolite:0x00007fc9dcb95e58>

3D-SDF for #<Metabolite:0x00007fc9dcb95e58>

PDB for #<Metabolite:0x00007fc9dcb95e58>

3D PDB for #<Metabolite:0x00007fc9dcb95e58>

SMILES for #<Metabolite:0x00007fc9dcb95e58>

INCHI for #<Metabolite:0x00007fc9dcb95e58>

Structure for #<Metabolite:0x00007fc9dcb95e58>

3D Structure for #<Metabolite:0x00007fc9dcb95e58>