MiMeDB: Showing metabocard for 2-Ethyl-1-hexanol (MMDBc0033380)

Plant

Xenobiotic

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:46:12 UTC

Update Date

2024-09-27 23:32:35 UTC

Metabolite ID

MMDBc0033380

Metabolite Identification

Common Name

2-Ethyl-1-hexanol

Description

2-Ethyl-1-hexanol, also known as 2-ethylhexyl alcohol, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 2-ethyl-1-hexanol is considered to be a fatty alcohol lipid molecule. 2-ethyl-1-hexanol is practically insoluble in water. 2-Ethyl-1-hexanol can be found in a number of food items such as tea, cereals and cereal products, fats and oils, and alcoholic beverages. 2-Ethyl-1-hexanol exists in all eukaryotes, ranging from yeast to humans and in mammals it can be found primarily in feces and saliva.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Ethyl-1-hexanol	ChEBI

Molecular Formula

C₈H₁₈O

Average Mass

130.2279

Monoisotopic Mass

130.135765198

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

104-76-7

SMILES

Not Available

InChI Identifier

InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3

InChI Key

YIWUKEYIRIRTPP-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted Properties

Not Available

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	475.2
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	27.4
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	424.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	583.9
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	617.5
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (void)	2025-10-24	456.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	1964.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-24	106.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	471.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	493.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	404.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (void)	2025-10-24	274.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	165.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	15.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	434.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	335.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	380.2
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1347.4
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	1189.8

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	2-Ethyl-1-hexanol_TMS_1	CCCCC(CC)CO[Si](C)(C)C	standard non polar	2025-10-24	1611.82
Gas Chromatography	2-Ethyl-1-hexanol_TMS_1	CCCCC(CC)CO[Si](C)(C)C	standard polar	2025-10-24	1914.95

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Breath
Feces
Saliva

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; Human saliva	Unknown

Exposure Sources

Food Exposures

Other Exposures

Source Type	Data Source	Reference
Cosmetics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox
Water	U.S. Environmental Protection Agency	CompTox
Food Additive	U.S. Food and Drug Administration	FDA

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Not Specified	Normal	HMDB	24421258
Human Saliva	Detected but not Quantified	Children (1-13 years old)	Both	Normal	HMDB	24657864
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	19167006
Human Feces	Detected but not Quantified	Newborn (0-30 days old)	Both	Normal	HMDB	21386183
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	21386183
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	24811995
Human Breath	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	24086492

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

2-Ethylhexanol

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

16011

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 2-Ethyl-1-hexanol (MMDBc0033380)

MOL for #<Metabolite:0x00007f9a97a13298>

3D MOL for #<Metabolite:0x00007f9a97a13298>

3D SDF for #<Metabolite:0x00007f9a97a13298>

3D-SDF for #<Metabolite:0x00007f9a97a13298>

PDB for #<Metabolite:0x00007f9a97a13298>

3D PDB for #<Metabolite:0x00007f9a97a13298>

SMILES for #<Metabolite:0x00007f9a97a13298>

INCHI for #<Metabolite:0x00007f9a97a13298>

Structure for #<Metabolite:0x00007f9a97a13298>

3D Structure for #<Metabolite:0x00007f9a97a13298>