MiMeDB: Showing metabocard for trans-2-Hexanol (MMDBc0033719)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 05:00:20 UTC

Update Date

2022-08-31 22:37:59 UTC

MiMeDB ID

MMDBc0033719

Metabolite Identification

Common Name

trans-2-Hexanol

Description

2-Hexanol, also known as hexan-2-ol, belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 2-Hexanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, 2-hexanol is considered to be a fatty alcohol lipid molecule. 2-Hexanol (or hexan-2-ol) is a six carbon alcohol in which the OH group is located on the second carbon atom. Its chemical formula is C6H14O or C6H13OH. 2-Hexanol is a chemical and winey tasting compound. 2-Hexanol is found, on average, in the highest concentration within safflowers. 2-Hexanol has also been detected, but not quantified, in several different foods, such as pepper (c. frutescens), tea, green bell peppers, corns, and orange bell peppers. This could make 2-hexanol a potential biomarker for the consumption of these foods. 2-Hexanol, with regard to humans, has been linked to the inborn metabolic disorder celiac disease. It is an isomer of the other hexanols. 2-Hexanol has a chiral center and can be resolved into enantiomers.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Methyl-1-pentanol	ChEBI
2-Hexanol	ChEBI
2-Hexyl alcohol	ChEBI
2-Hydroxyhexane	ChEBI
N-Butylmethylcarbinol	ChEBI
N-C4H9CH(OH)CH3	ChEBI
N-Hexan-2-ol	ChEBI
Sec-hexyl alcohol	ChEBI

Chemical Formula

C₆H₁₄O

Average Molecular Weight

102.1748

Monoisotopic Molecular Weight

102.10446507

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3

InChI Key

QNVRIHYSUZMSGM-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Saliva

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
Plant	Fruit	Capsicum annuum	FooDB	31437929	details
Plant	Leaves	Camellia sinensis	FooDB	31437929	details
Plant	Leaves		FooDB	31437929	details
Plant	Leaves		FooDB	31437929	details
Plant	Fruit	Capsicum annuum var. annuum	FooDB	31437929	details
Plant	Flower	Carthamus tinctorius	FooDB	31437929	details
Plant	Leaves		FooDB	31437929	details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Saliva	Detected but not Quantified						Children (1-13 years old)	Both	Normal	HMDB	24657864	details

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

CPD-18993

BiGG ID

Not Available

Wikipedia Link

2-Hexanol

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

88370

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Perbellini L, De Grandis D, Semenzato F, Rizzuto N, Simonati A: An experimental study on the neurotoxicity of n-hexane metabolites: hexanol-1 and hexanol-2. Toxicol Appl Pharmacol. 1978 Nov;46(2):421-7. doi: 10.1016/0041-008x(78)90087-x. [PubMed:734671 ]
Yoshida Y, Liu J, Sugiura T, Ishidao T, Ueno S, Yanagita H, Fueta Y, Kunugita N, Hori H, Yamashita U: The indoor air pollutant 2-ethyl-hexanol activates CD4 cells. Chem Biol Interact. 2009 Jan 27;177(2):137-41. doi: 10.1016/j.cbi.2008.10.053. Epub 2008 Nov 6. [PubMed:19038237 ]
Gallego-Iniesta Garcia MP, Moreno Sanroma A, Martin Porrero MP, Tapia Valle A, Cabanas Galan B, Salgado Munoz MS: Reactivity of 2-ethyl-1-hexanol in the atmosphere. Phys Chem Chem Phys. 2010 Apr 7;12(13):3294-300. doi: 10.1039/b923899a. Epub 2010 Feb 19. [PubMed:20237722 ]
McGinty D, Scognamiglio J, Letizia CS, Api AM: Fragrance material review on 2-ethyl-1-hexanol. Food Chem Toxicol. 2010 Jul;48 Suppl 4:S115-29. doi: 10.1016/j.fct.2010.05.042. [PubMed:20659633 ]
Wikipedia [Link]
Scott A. Stevenson, Wugeng Liang, 'INTEGRATED PLANT FOR PRODUCING 2-ETHYL-HEXANOL AND METHACRYLIC ACID.' U.S. Patent US20100260647, issued October 14, 2010. [Link]

Showing metabocard for trans-2-Hexanol (MMDBc0033719)

MOL for #<Metabolite:0x000055b76dc87808>

3D MOL for #<Metabolite:0x000055b76dc87808>

3D SDF for #<Metabolite:0x000055b76dc87808>

3D-SDF for #<Metabolite:0x000055b76dc87808>

PDB for #<Metabolite:0x000055b76dc87808>

3D PDB for #<Metabolite:0x000055b76dc87808>

SMILES for #<Metabolite:0x000055b76dc87808>

INCHI for #<Metabolite:0x000055b76dc87808>

Structure for #<Metabolite:0x000055b76dc87808>

3D Structure for #<Metabolite:0x000055b76dc87808>