MiMeDB: Showing metabocard for Ethyl 3-hydroxy hexanoate (MMDBc0033404)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:47:10 UTC

Update Date

2022-08-31 22:35:51 UTC

MiMeDB ID

MMDBc0033404

Metabolite Identification

Common Name

Ethyl 3-hydroxy hexanoate

Description

Ethyl (±)-3-hydroxyhexanoate is found in alcoholic beverages. Ethyl (±)-3-hydroxyhexanoate is a food flavourant. Ethyl (±)-3-hydroxyhexanoate is present in cognac, Scotch whisky, orange juice and peel, grapefruit, pineapple, purple passion fruit and other fruit

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethyl 3-hydroxyhexanoic acid	Generator

Chemical Formula

C₈H₁₆O₃

Average Molecular Weight

160.2108

Monoisotopic Molecular Weight

160.109944378

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

2305-25-1

SMILES

Not Available

InChI Identifier

InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3

InChI Key

LYRIITRHDCNUHV-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

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

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
Food			FooDB	31437929	details
Plant	Fruit	Pyrus pyrifolia	FooDB	31437929	details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

23997

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Tsakiris A, Koutinas AA, Psarianos C, Kourkoutas Y, Bekatorou A: A new process for wine production by penetration of yeast in uncrushed frozen grapes. Appl Biochem Biotechnol. 2010 Oct;162(4):1109-21. doi: 10.1007/s12010-009-8881-8. Epub 2010 Feb 12. [PubMed:20151225 ]
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..

Showing metabocard for Ethyl 3-hydroxy hexanoate (MMDBc0033404)

MOL for #<Metabolite:0x000055b76c63ec68>

3D MOL for #<Metabolite:0x000055b76c63ec68>

3D SDF for #<Metabolite:0x000055b76c63ec68>

3D-SDF for #<Metabolite:0x000055b76c63ec68>

PDB for #<Metabolite:0x000055b76c63ec68>

3D PDB for #<Metabolite:0x000055b76c63ec68>

SMILES for #<Metabolite:0x000055b76c63ec68>

INCHI for #<Metabolite:0x000055b76c63ec68>

Structure for #<Metabolite:0x000055b76c63ec68>

3D Structure for #<Metabolite:0x000055b76c63ec68>