MiMeDB: Showing metabocard for Methyl butanoate (MMDBc0033679)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:58:38 UTC

Update Date

2022-08-31 22:37:41 UTC

Metabolite ID

MMDBc0033679

Metabolite Identification

Common Name

Methyl butanoate

Description

Methyl butyrate belongs to the class of organic compounds known as organic acid methyl esters. Organic acid methyl esters are compounds containing an organic acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R= aliphatic tail or organyl group and R'=methyl group. Methyl butyrate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl butyric acid	Generator
Butanoic acid, methyl ester	HMDB
Butyric acid, methyl ester	HMDB
Methyl butanoate	HMDB
Methyl ester OF butanoic acid	HMDB
Methyl N-butanoate	HMDB
Methyl N-butyrate	HMDB
N-Butyric acid methyl ester	HMDB
Methyl butanoic acid	Generator

Molecular Formula

C₅H₁₀O₂

Average Mass

102.1317

Monoisotopic Mass

102.068079564

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

623-42-7

SMILES

Not Available

InChI Identifier

InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3

InChI Key

UUIQMZJEGPQKFD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Methyl 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 (LMFA07010528 )

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	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Celiac disease	Slight Increase	Association	Human Feces	HMDB	21970810
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	473702.0925	Children (1-13 years old)	Not Specified	Treated celiac disease	HMDB	21970810
Human	Detected and Quantified	0.000294	0.000059	0.00112	Not Specified	Not Specified	Crohns disease	HMDB	23867873
Human	Detected and Quantified	0.000108	0	0.000323	Not Specified	Not Specified	Irritable bowel syndrome	HMDB	23867873
Human	Detected and Quantified	0.000069	0	0.000774	Not Specified	Not Specified	Ulcerative colitis	HMDB	23867873
Human	Detected and Quantified	936.699			Adult (>18 years old)	Not Specified	Normal	HMDB	26416813
Human	Detected and Quantified	4079.7			Adult (>18 years old)	Not Specified	Normal	HMDB	26416813
Human	Detected and Quantified	4533.362			Adult (>18 years old)	Not Specified	Normal	HMDB	26416813
Human	Detected and Quantified		0	94224.744	Children (1-13 years old)	Not Specified	Normal	HMDB	21970810
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	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
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	26806034
Human Feces	Detected but not Quantified				Adult (>18 years old)	Not Specified	Normal	HMDB	21494609

External Links

HMDB ID

HMDB0033890

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012084

KNApSAcK ID

C00050481

Chemspider ID

11680

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Methyl butyrate

METLIN ID

Not Available

PubChem Compound

12180

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 Methyl butanoate (MMDBc0033679)

MOL for #<Metabolite:0x00007f1240c4e6c8>

3D MOL for #<Metabolite:0x00007f1240c4e6c8>

3D SDF for #<Metabolite:0x00007f1240c4e6c8>

3D-SDF for #<Metabolite:0x00007f1240c4e6c8>

PDB for #<Metabolite:0x00007f1240c4e6c8>

3D PDB for #<Metabolite:0x00007f1240c4e6c8>

SMILES for #<Metabolite:0x00007f1240c4e6c8>

INCHI for #<Metabolite:0x00007f1240c4e6c8>

Structure for #<Metabolite:0x00007f1240c4e6c8>

3D Structure for #<Metabolite:0x00007f1240c4e6c8>