MiMeDB: Showing metabocard for Butyl acetate (MMDBc0047669)

Plant

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:36:56 UTC

Update Date

2022-09-01 01:47:37 UTC

Metabolite ID

MMDBc0047669

Metabolite Identification

Common Name

Butyl acetate

Description

n-Butyl acetate is a flavouring ingredient used in apple flavours. n-Butyl acetate, also known as butyl ethanoate, is an organic compound commonly used as a solvent in the production of lacquers and other products. It is also used as a synthetic fruit flavoring in foods such as candy, ice cream, cheeses, and baked goods. Butyl acetate is found in many types of fruit, where along with other chemicals it imparts characteristic flavors. Apples, especially of the Red Delicious variety, are flavored in part by this chemical. It is a colourless flammable liquid with a sweet smell of banana.

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

Not Available

SMILES

Not Available

InChI Identifier

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

InChI Key

DKPFZGUDAPQIHT-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

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

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	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	Unknown

Exposure Sources

Food Exposures

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Age	Sex	Health Condition	Data Source	Reference
Human	Detected and Quantified	114.786	Adult (>18 years old)	Both	Immunoglobulin A nephropathy	HMDB	24922509
Human	Detected and Quantified	803.501	Adult (>18 years old)	Both	Immunoglobulin A nephropathy	HMDB	24922509
Human	Detected and Quantified	2.87	Adult (>18 years old)	Not Specified	Normal	HMDB	26416813
Human	Detected and Quantified	20.0875	Adult (>18 years old)	Not Specified	Normal	HMDB	26416813
Human	Detected and Quantified	28.696	Adult (>18 years old)	Both	Normal	HMDB	24922509
Human	Detected and Quantified	86.0894	Adult (>18 years old)	Not Specified	Normal	HMDB	26416813
Human Feces	Detected but not Quantified		Adult (>18 years old)	Both	Normal	HMDB	23454028

External Links

Not Available

General References

Shahin M, Murthy SS: Sub-Tg relaxations due to dipolar solutes in nonpolar glass-forming solvents. J Chem Phys. 2005 Jan 1;122(1):14507. doi: 10.1063/1.1826033. [PubMed:15638674 ]
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 Butyl acetate (MMDBc0047669)

MOL for #<Metabolite:0x0000560be1f5b660>

3D MOL for #<Metabolite:0x0000560be1f5b660>

3D SDF for #<Metabolite:0x0000560be1f5b660>

3D-SDF for #<Metabolite:0x0000560be1f5b660>

PDB for #<Metabolite:0x0000560be1f5b660>

3D PDB for #<Metabolite:0x0000560be1f5b660>

SMILES for #<Metabolite:0x0000560be1f5b660>

INCHI for #<Metabolite:0x0000560be1f5b660>

Structure for #<Metabolite:0x0000560be1f5b660>

3D Structure for #<Metabolite:0x0000560be1f5b660>