MiMeDB: Showing metabocard for Ethyl pentanoate (MMDBc0033391)

Not Available

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:46:38 UTC

Update Date

2024-09-29 04:35:40 UTC

Metabolite ID

MMDBc0033391

Metabolite Identification

Common Name

Ethyl pentanoate

Description

Ethyl pentanoate, commonly known as ethyl valerate, is an organic compound used in flavouring foods and enhancing the aroma of cosmetics. It is an ester with the molecular formula C7H14O2. This colourless liquid is poorly soluble in water but miscible with organic solvents. Ethyl pentanoate is found naturally in a variety of alcoholic beverages such as various wines, Bantu beer, and sake. It is also found in other foods such as honey, apple, banana, morello cherry, guava and a number of other fruits. Industrially, ethyl pentanoate is used as a flavouring agent and has a pleasant apple or pineapple-like aroma or scent and a strawberry or pineapple-like taste. It can also be found in tropical-scented cosmetics.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

Synonyms

Value	Source
Ethyl pentanoic acid	Generator
Ethyl N-valerate	HMDB
Ethyl valerate	HMDB
Ethyl valerianate	HMDB
FEMA 2462	HMDB
N-Valeric acid ethyl ester	HMDB
Pentanoic acid, ethyl ester	HMDB
Valeric acid, ethyl ester	HMDB
Valeric acid, ethyl ester (8ci)	HMDB

Molecular Formula

C₇H₁₄O₂

Average Mass

130.1849

Monoisotopic Mass

130.099379692

IUPAC Name

ethyl pentanoate

Traditional Name

ethyl valerate

CAS Registry Number

539-82-2

SMILES

CCCCC(=O)OCC

InChI Identifier

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

InChI Key

ICMAFTSLXCXHRK-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

Not Available

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted Properties

Property	Value	Source
Water Solubility	3.71 g/L	ALOGPS
logP	2.36	ALOGPS
logP	1.87	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	35.99 m³·mol⁻¹	ChemAxon
Polarizability	15.41 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-002r-9000000000-0f14f9667756ca3a3845	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-002r-9000000000-909ffa0990cafcc628c8	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-002r-9000000000-0f14f9667756ca3a3845	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-002r-9000000000-909ffa0990cafcc628c8	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a70-9100000000-8d3741c06f5b20364a08	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-5900000000-0fdcc307bdfc2bdf2855	2016-06-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001c-9200000000-535d9a91dc7127363a27	2016-06-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-84e69547e228006e4784	2016-06-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0059-7900000000-77079675ce2667567baf	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-9300000000-d0c39c22abb963283841	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0537-9000000000-426aaa4c2c367b7b1f0e	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-1fe8bbf8f6ab17ae0b2b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-a5c34082e36c82e53c69	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-05d86781fdecacc18824	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0k9l-9200000000-084afb4dd6dd0267d6f9	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-98ca2020a9a322ab1bf0	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-cbb97228180fdc63d424	2021-09-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		2016-09-19	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		2016-09-19	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

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

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	Leaves	Laurus nobilis	FooDB	DUKE
Plant	Essence	Malus pumila	FooDB	Robert A. Flath, Dale Robert. Black, Dante G. Guadagni, William H. McFadden, and Thomas H. Schultz. Identification and Organoleptic Evaluation of Compounds in Delicious Apple Essence. J. Agric. Food Chem., 1967, 15 (1), pp 29-35. DOI: 10.1021/jf60149a032
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	Pyrus pyrifolia	FooDB	Gary R. Takeoka, Ron G. Buttery, and Robert A. Flath. Volatile Constituents of Asian Pear (Pyrus serotina). J. Agrie. Food Chem. 1992, 40, 1925-1929
Plant	Fruit	Malus pumila	FooDB	DUKE
Plant	Fruit	Ficus carica	FooDB	DUKE
Plant	Essential oil	Mentha spicata	FooDB	DUKE

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	Mean	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected and Quantified		0	27704.186	nmol/g wet feces	Children (1-13 years old)	Not Specified	Treated celiac disease	HMDB	21970810
Human Feces	Detected and Quantified	294.453			nmol/g wet feces	Adult (>18 years old)	Not Specified	Normal	HMDB	26416813
Human Feces	Detected and Quantified	563.301			nmol/g wet feces	Adult (>18 years old)	Not Specified	Normal	HMDB	26416813
Human Feces	Detected and Quantified	1039.547			nmol/g wet feces	Adult (>18 years old)	Not Specified	Normal	HMDB	26416813
Human Feces	Detected and Quantified		0	15746.834	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	17314143
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	20055983
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

External Links

HMDB ID

HMDB0040297

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020019

KNApSAcK ID

C00053483

Chemspider ID

10420

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ethyl pentanoate

METLIN ID

Not Available

PubChem Compound

10882

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 Ethyl pentanoate (MMDBc0033391)

MOL for #<Metabolite:0x00007fdb2fc0c5d0>

3D MOL for #<Metabolite:0x00007fdb2fc0c5d0>

3D SDF for #<Metabolite:0x00007fdb2fc0c5d0>

3D-SDF for #<Metabolite:0x00007fdb2fc0c5d0>

PDB for #<Metabolite:0x00007fdb2fc0c5d0>

3D PDB for #<Metabolite:0x00007fdb2fc0c5d0>

SMILES for #<Metabolite:0x00007fdb2fc0c5d0>

INCHI for #<Metabolite:0x00007fdb2fc0c5d0>

Structure for #<Metabolite:0x00007fdb2fc0c5d0>

3D Structure for #<Metabolite:0x00007fdb2fc0c5d0>