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
2-Methyl-ethyl ester(.+-.)-butanoic acid	HMDB
2-Methyl-ethyl ester(.+/-.)-butanoic acid	HMDB
Butyric acid, 2-methyl-, ethyl ester (8ci)	HMDB
Ethyl 2-methyl butyrate	HMDB
Ethyl alpha -methylbutyrate	HMDB
FEMA 2443	HMDB
Ethyl 2-methyl-butanoic 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

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010506 )

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

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
Food			FooDB	31437929
Food			FooDB	31437929
Plant	Fruit	Rubus	FooDB	31437929
Plant	Juice	Rubus	FooDB	31437929
Plant	Fruit	Vaccinium angustifolium	FooDB	31437929
Plant	Fruit	Vaccinium myrtillus	FooDB	31437929
Plant	Essence	Malus pumila	FooDB	31437929
Plant	Fruit	Prunus avium	FooDB	31437929
Plant	Fruit	Opuntia	FooDB	31437929
Plant	Fruit	Pyrus pyrifolia	FooDB	31437929
Plant	Fruit	Rubus	FooDB	31437929
Plant	Petiole	Cucumis melo	FooDB	31437929
Plant	Fruit	Ficus carica	FooDB	31437929
Plant	Essential oil	Mentha spicata	FooDB	31437929
Plant	Fruit	Rubus	FooDB	31437929

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

HMDB0033745

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011877

KNApSAcK ID

C00030220

Chemspider ID

22453

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24020

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:0x00007f46e0269958>

3D MOL for #<Metabolite:0x00007f46e0269958>

3D SDF for #<Metabolite:0x00007f46e0269958>

3D-SDF for #<Metabolite:0x00007f46e0269958>

PDB for #<Metabolite:0x00007f46e0269958>

3D PDB for #<Metabolite:0x00007f46e0269958>

SMILES for #<Metabolite:0x00007f46e0269958>

INCHI for #<Metabolite:0x00007f46e0269958>

Structure for #<Metabolite:0x00007f46e0269958>

3D Structure for #<Metabolite:0x00007f46e0269958>