MiMeDB: Showing metabocard for Butyl 2-methyl butanoate (MMDBc0033406)

Not Available

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:47:14 UTC

Update Date

2024-09-29 10:24:26 UTC

Metabolite ID

MMDBc0033406

Metabolite Identification

Common Name

Butyl 2-methyl butanoate

Description

Butyl 2-methylbutanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Butyl 2-methylbutanoate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Butyl 2-methylbutanoic acid	Generator
alpha-Butyl 2-methylbutylate	HMDB
Butanoic acid, 2-methyl-, butyl ester	HMDB
Butyl 2-methylbutyrate	HMDB
BUTYL-2-methylbutyrATE	HMDB
Butyric acid, 2-methyl-, butyl ester	HMDB
FEMA 3393	HMDB
N-Butyl 2-methyl butyrate	HMDB
N-Butyl 2-methylbutyrate	HMDB
N-Butyl-2-methylbutyrate	HMDB
Butyl 2-methyl-butanoic acid	Generator

Molecular Formula

C₉H₁₈O₂

Average Mass

158.238

Monoisotopic Mass

158.13067982

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

15706-73-7

SMILES

Not Available

InChI Identifier

InChI=1S/C9H18O2/c1-4-6-7-11-9(10)8(3)5-2/h8H,4-7H2,1-3H3

InChI Key

OTKQNSSMCDLVQV-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 (LMFA07010507 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

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
Celiac disease	Slight Increase	Association	Human Feces	HMDB	21970810

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	Malus pumila	FooDB	15373411
Plant	Fruit	Prunus avium	FooDB	J. P. Mattheis, D. A. Buchanan, and J. K. Fellman Volatile Constituents of Bing Sweet Cherry fruit following Controlled Atmosphere Storage. J. Agric. Food Chem. 1997, 45, 212-216
Plant	Fruit	Prunus avium	FooDB	James P. Mattheis, David A. Buchanan and John K. Fellman. Volatile Compounds Emitted by Sweet Cherries (Prunus avium Cv. Bing) during fruit Development and Ripening. J. Agrie. FoodChem. 1992, 40, 471-474

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	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected and Quantified	0	61889.896	nmol/g wet feces	Children (1-13 years old)	Not Specified	Treated celiac disease	HMDB	21970810
Human Feces	Detected and Quantified	0	37285.608	nmol/g wet feces	Children (1-13 years old)	Not Specified	Normal	HMDB	21970810
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	23454028

External Links

HMDB ID

HMDB0039216

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018748

KNApSAcK ID

C00052985

Chemspider ID

55692

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61812

PDB ID

Not Available

ChEBI ID

Not Available

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 Butyl 2-methyl butanoate (MMDBc0033406)

MOL for #<Metabolite:0x00007fdb4cad89f8>

3D MOL for #<Metabolite:0x00007fdb4cad89f8>

3D SDF for #<Metabolite:0x00007fdb4cad89f8>

3D-SDF for #<Metabolite:0x00007fdb4cad89f8>

PDB for #<Metabolite:0x00007fdb4cad89f8>

3D PDB for #<Metabolite:0x00007fdb4cad89f8>

SMILES for #<Metabolite:0x00007fdb4cad89f8>

INCHI for #<Metabolite:0x00007fdb4cad89f8>

Structure for #<Metabolite:0x00007fdb4cad89f8>

3D Structure for #<Metabolite:0x00007fdb4cad89f8>