MiMeDB: Showing metabocard for 2-ethylhexanal (MMDBc0054166)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 22:56:47 UTC

Update Date

2024-09-29 08:50:01 UTC

Metabolite ID

MMDBc0054166

Metabolite Identification

Common Name

2-ethylhexanal

Description

2-ethylhexanal, also known as 3-formylheptane, belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. 2-ethylhexanal is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Ethylcaproaldehyde	ChEBI
2-Ethylhexaldehyde	ChEBI
2-Ethylhexan-1-al	ChEBI
2-Ethylhexylaldehyde	ChEBI
3-Formylheptane	ChEBI
alpha-Ethylcaproaldehyde	ChEBI
alpha-Ethylhexanal	ChEBI
beta-Propyl-alpha-ethylacrolein	ChEBI
Butyl ethyl acetaldehyde	ChEBI
Butylethylacetaldehyde	ChEBI
Ethylbutylacetaldehyde	ChEBI
a-Ethylcaproaldehyde	Generator
Α-ethylcaproaldehyde	Generator
a-Ethylhexanal	Generator
Α-ethylhexanal	Generator
b-Propyl-a-ethylacrolein	Generator
Β-propyl-α-ethylacrolein	Generator
EHALD	MeSH

Molecular Formula

C₈H₁₆O

Average Mass

128.215

Monoisotopic Mass

128.120115135

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3

InChI Key

LGYNIFWIKSEESD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Medium-chain aldehydes

Alternative Parents

Substituents

Medium-chain aldehyde
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

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

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
Bacteria	Actinobacteria	3	Cattle ; Human
Bacteria	Proteobacteria	1	Human

Exposure Sources

Source Type	Activity	Data Source	Reference
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Water	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0061986

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

31241

PDB ID

Not Available

ChEBI ID

87809

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 2-ethylhexanal (MMDBc0054166)

MOL for #<Metabolite:0x00007fdb722bade0>

3D MOL for #<Metabolite:0x00007fdb722bade0>

3D SDF for #<Metabolite:0x00007fdb722bade0>

3D-SDF for #<Metabolite:0x00007fdb722bade0>

PDB for #<Metabolite:0x00007fdb722bade0>

3D PDB for #<Metabolite:0x00007fdb722bade0>

SMILES for #<Metabolite:0x00007fdb722bade0>

INCHI for #<Metabolite:0x00007fdb722bade0>

Structure for #<Metabolite:0x00007fdb722bade0>

3D Structure for #<Metabolite:0x00007fdb722bade0>