MiMeDB: Showing metabocard for Ethyl butanoate (MMDBc0033431)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:48:18 UTC

Update Date

2022-08-31 22:36:02 UTC

Metabolite ID

MMDBc0033431

Metabolite Identification

Common Name

Ethyl butanoate

Description

Ethyl butyrate, also known as ethyl butanoate, or butyric ether, is an ester with the chemical formula CH3CH2CH2COOCH2CH3, with one oxygen having a double bond. It is soluble in propylene glycol, paraffin oil and kerosene. Ethyl butyrate is present in many fruits e.g. apple, apricot, banana, plum, tangerine etc. Ethyl butyrate is a flavouring ingredient and it can be synthesized by reacting ethanol and butyric acid. This is a condensation reaction, meaning water is produced in the reaction as a byproduct.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Molecular Formula

C₆H₁₂O₂

Average Mass

116.1583

Monoisotopic Mass

116.083729628

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

105-54-4

SMILES

Not Available

InChI Identifier

InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3

InChI Key

OBNCKNCVKJNDBV-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted Properties

Not Available

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Evidence Type	Host and Biospecimen	Data Source	Reference
Crohn's disease	Association	Human Feces	HMDB	23867873
Irritable bowel syndrome	Association	Human Feces	HMDB	23867873
Ulcerative colitis	Association	Human Feces	HMDB	23867873

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Unknown

Exposure Sources

Food Exposures

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Min	Max	Age	Sex	Health Condition	Data Source	Reference
Human	Detected and Quantified	0.000396	0.000034	0.00324	Not Specified	Not Specified	Crohns disease	HMDB	23867873
Human	Detected and Quantified	0.0000086	0	0.000362	Not Specified	Not Specified	Irritable bowel syndrome	HMDB	23867873
Human	Detected and Quantified	0.000189	0	0.00279	Not Specified	Not Specified	Ulcerative colitis	HMDB	23867873
Human	Detected and Quantified	473.492			Adult (>18 years old)	Not Specified	Normal	HMDB	26416813
Human	Detected and Quantified	2505.202			Adult (>18 years old)	Not Specified	Normal	HMDB	26416813
Human	Detected and Quantified	3997.418			Adult (>18 years old)	Not Specified	Normal	HMDB	26416813
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	17314143
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	19167006
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	20055983
Human Feces	Detected but not Quantified				Newborn (0-30 days old)	Both	Normal	HMDB	21386183
Human Feces	Detected but not Quantified				Children (1-13 years old)	Not Specified	Normal	HMDB	21970810
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	23454028
Human Feces	Detected but not Quantified				Children (1-13 years old)	Both	Normal	HMDB	24130822
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	24922509

External Links

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 butanoate (MMDBc0033431)

MOL for #<Metabolite:0x00007f12415a8b10>

3D MOL for #<Metabolite:0x00007f12415a8b10>

3D SDF for #<Metabolite:0x00007f12415a8b10>

3D-SDF for #<Metabolite:0x00007f12415a8b10>

PDB for #<Metabolite:0x00007f12415a8b10>

3D PDB for #<Metabolite:0x00007f12415a8b10>

SMILES for #<Metabolite:0x00007f12415a8b10>

INCHI for #<Metabolite:0x00007f12415a8b10>

Structure for #<Metabolite:0x00007f12415a8b10>

3D Structure for #<Metabolite:0x00007f12415a8b10>