MiMeDB: Showing metabocard for 2-Methylbutyl acetate (MMDBc0033037)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:32:04 UTC

Update Date

2024-09-29 06:45:56 UTC

Metabolite ID

MMDBc0033037

Metabolite Identification

Common Name

2-Methylbutyl acetate

Description

2-Methylbutyl acetate, also known as active amyl acetate or fema 3644, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). 2-Methylbutyl acetate is a sweet, banana, and fruit tasting compound. 2-methylbutyl acetate is found, on average, in the highest concentration in allspices. 2-methylbutyl acetate has also been detected, but not quantified, in figs and pomes. This could make 2-methylbutyl acetate a potential biomarker for the consumption of these foods. The acetate ester of 2-methylbutan-1-ol.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methyl-1-butanol acetate	ChEBI
2-Methyl-1-butyl acetate	ChEBI
2-Methylbutanol acetate	ChEBI
Acetic acid 2-methylbutyl ester	ChEBI
2-Methyl-1-butanol acetic acid	Generator
2-Methyl-1-butyl acetic acid	Generator
2-Methylbutanol acetic acid	Generator
Acetate 2-methylbutyl ester	Generator
2-Methylbutyl acetic acid	Generator
1-Butanol, 2-methyl-, 1-acetate	HMDB
1-Butanol, 2-methyl-, acetate	HMDB
2-Methybutyl acetate	HMDB
Active amyl acetate	HMDB
FEMA 3644	HMDB

Molecular Formula

C₇H₁₄O₂

Average Mass

130.1849

Monoisotopic Mass

130.099379692

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

624-41-9

SMILES

Not Available

InChI Identifier

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

InChI Key

XHIUFYZDQBSEMF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

acetate ester (CHEBI:50585 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

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
Plant	Fruit	Cucumis sativus	FooDB	31437929
Plant	Fruit	Pimenta dioica	FooDB	31437929
Plant	Essence	Malus pumila	FooDB	31437929
Plant	Fruit	Prunus avium	FooDB	31437929
Plant	Fruit	Prunus avium	FooDB	31437929
Plant	Fruit	Pyrus pyrifolia	FooDB	31437929
Plant	Fruit	Ficus carica	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0034166

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012452

KNApSAcK ID

C00035483

Chemspider ID

11709

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12209

PDB ID

Not Available

ChEBI ID

50585

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Verstrepen KJ, Van Laere SD, Vanderhaegen BM, Derdelinckx G, Dufour JP, Pretorius IS, Winderickx J, Thevelein JM, Delvaux FR: Expression levels of the yeast alcohol acetyltransferase genes ATF1, Lg-ATF1, and ATF2 control the formation of a broad range of volatile esters. Appl Environ Microbiol. 2003 Sep;69(9):5228-37. doi: 10.1128/AEM.69.9.5228-5237.2003. [PubMed:12957907 ]
Herrgard MJ, Swainston N, Dobson P, Dunn WB, Arga KY, Arvas M, Bluthgen N, Borger S, Costenoble R, Heinemann M, Hucka M, Le Novere N, Li P, Liebermeister W, Mo ML, Oliveira AP, Petranovic D, Pettifer S, Simeonidis E, Smallbone K, Spasic I, Weichart D, Brent R, Broomhead DS, Westerhoff HV, Kirdar B, Penttila M, Klipp E, Palsson BO, Sauer U, Oliver SG, Mendes P, Nielsen J, Kell DB: A consensus yeast metabolic network reconstruction obtained from a community approach to systems biology. Nat Biotechnol. 2008 Oct;26(10):1155-60. doi: 10.1038/nbt1492. [PubMed:18846089 ]
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 2-Methylbutyl acetate (MMDBc0033037)

MOL for #<Metabolite:0x0000559d0512dfe8>

3D MOL for #<Metabolite:0x0000559d0512dfe8>

3D SDF for #<Metabolite:0x0000559d0512dfe8>

3D-SDF for #<Metabolite:0x0000559d0512dfe8>

PDB for #<Metabolite:0x0000559d0512dfe8>

3D PDB for #<Metabolite:0x0000559d0512dfe8>

SMILES for #<Metabolite:0x0000559d0512dfe8>

INCHI for #<Metabolite:0x0000559d0512dfe8>

Structure for #<Metabolite:0x0000559d0512dfe8>

3D Structure for #<Metabolite:0x0000559d0512dfe8>