MiMeDB: Showing metabocard for Ethyl heptanoate (MMDBc0033495)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:51:00 UTC

Update Date

2022-08-31 22:36:25 UTC

Metabolite ID

MMDBc0033495

Metabolite Identification

Common Name

Ethyl heptanoate

Description

Ethyl heptanoate is a volatile aroma ester extracted from yeast and produced during fermentation of alcoholic beverages. Its odor is similar to grape.‚Üµ‚Üµ‚ÜµEthyl heptanoate is a volatile ethyl ester found in alcoholic beverages and produced during fermentation by yeast. Ethyl esters are formed by the reaction of ethanol with a fatty acid. Ethyl heptanoate has an aroma associated with grape. The concentrations of ethyl ester decrease over time as an alcoholic beverage ages due to spontaneous hydrolysis.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Molecular Formula

C₉H₁₈O₂

Average Mass

158.238

Monoisotopic Mass

158.13067982

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

106-30-9

SMILES

Not Available

InChI Identifier

InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3

InChI Key

TVQGDYNRXLTQAP-UHFFFAOYSA-N

Chemical Taxonomy

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

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

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	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	17314143
Human Feces	Detected but not Quantified						Children (1-13 years old)	Both	Normal	HMDB	24130822

External Links

Not Available

General References

Cork A, Park KC: Identification of electrophysiologically-active compounds for the malaria mosquito, Anopheles gambiae, in human sweat extracts. Med Vet Entomol. 1996 Jul;10(3):269-76. doi: 10.1111/j.1365-2915.1996.tb00742.x. [PubMed:8887339 ]
Cometto-Muniz JE, Cain WS, Abraham MH: Odor detection of single chemicals and binary mixtures. Behav Brain Res. 2005 Jan 6;156(1):115-23. doi: 10.1016/j.bbr.2004.05.014. [PubMed:15474656 ]

Showing metabocard for Ethyl heptanoate (MMDBc0033495)

MOL for #<Metabolite:0x0000560be250de00>

3D MOL for #<Metabolite:0x0000560be250de00>

3D SDF for #<Metabolite:0x0000560be250de00>

3D-SDF for #<Metabolite:0x0000560be250de00>

PDB for #<Metabolite:0x0000560be250de00>

3D PDB for #<Metabolite:0x0000560be250de00>

SMILES for #<Metabolite:0x0000560be250de00>

INCHI for #<Metabolite:0x0000560be250de00>

Structure for #<Metabolite:0x0000560be250de00>

3D Structure for #<Metabolite:0x0000560be250de00>