MiMeDB: Showing metabocard for propyl butanoate (MMDBc0033436)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:48:31 UTC

Update Date

2022-08-31 22:36:02 UTC

MiMeDB ID

MMDBc0033436

Metabolite Identification

Common Name

propyl butanoate

Description

Propyl butyrate, also known as propyl butanoate, is a butyrate ester resulting from the formal condensation of the hydroxy group of propanol with the carboxy group of butyric acid. It has a role as a human metabolite, a plant metabolite and an insect attractant. It derives from a propan-1-ol. Propyl butyrate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Propyl butyrate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₇H₁₄O₂

Average Molecular Weight

130.1849

Monoisotopic Molecular Weight

130.099379692

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

105-66-8

SMILES

Not Available

InChI Identifier

InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3

InChI Key

HUAZGNHGCJGYNP-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Feces
Saliva

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference
Celiac disease		This associated disease is originally imported from HMDB metabolite HMDB0039618 concentration id 97554	Association	Human Feces		21970810	details

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Fungi	Ascomycota	1	Human Feces	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details
Plant	Essence	Malus pumila	FooDB	31437929	details
Plant	Fruit	Pyrus pyrifolia	FooDB	31437929	details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Min	Max	Age	Sex	Health Condition	Data Source	Reference
Human	Detected and Quantified		0	264854.0653	Children (1-13 years old)	Not Specified	Treated celiac disease	HMDB	21970810	details
Human	Detected and Quantified	261.167			Adult (>18 years old)	Not Specified	Normal	HMDB	26416813	details
Human	Detected and Quantified	1357.0442			Adult (>18 years old)	Not Specified	Normal	HMDB	26416813	details
Human	Detected and Quantified	2895.881			Adult (>18 years old)	Not Specified	Normal	HMDB	26416813	details
Human	Detected and Quantified		0	350091.805	Children (1-13 years old)	Not Specified	Normal	HMDB	21970810	details
Human Saliva	Detected but not Quantified				Adult (>18 years old)	Not Specified	Normal	HMDB	24421258	details
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	17314143	details
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	19167006	details
Human Feces	Detected but not Quantified				Newborn (0-30 days old)	Both	Normal	HMDB	21386183	details
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	23454028	details
Human Feces	Detected but not Quantified				Adult (>18 years old)	Female	Normal	HMDB	23454028	details
Human Feces	Detected but not Quantified				Children (1-13 years old)	Both	Normal	HMDB	24130822	details
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	24922509	details
Human Feces	Detected but not Quantified				Children (1-13 years old)	Not Specified	Normal	HMDB	27452636	details

External Links

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 propyl butanoate (MMDBc0033436)

MOL for #<Metabolite:0x00007f09200532c0>

3D MOL for #<Metabolite:0x00007f09200532c0>

3D SDF for #<Metabolite:0x00007f09200532c0>

3D-SDF for #<Metabolite:0x00007f09200532c0>

PDB for #<Metabolite:0x00007f09200532c0>

3D PDB for #<Metabolite:0x00007f09200532c0>

SMILES for #<Metabolite:0x00007f09200532c0>

INCHI for #<Metabolite:0x00007f09200532c0>

Structure for #<Metabolite:0x00007f09200532c0>

3D Structure for #<Metabolite:0x00007f09200532c0>