MiMeDB: Showing metabocard for 2-methylbutan-1-ol (MMDBc0033036)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:32:01 UTC

Update Date

2024-09-29 02:58:48 UTC

Metabolite ID

MMDBc0033036

Metabolite Identification

Common Name

2-methylbutan-1-ol

Description

(S)-2-Methyl-1-butanol, also known as sec-butylcarbinol or 2-methyl butanol-1, belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). (S)-2-Methyl-1-butanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, (S)-2-methyl-1-butanol is considered to be a fatty alcohol lipid molecule. (S)-2-Methyl-1-butanol exists in all eukaryotes, ranging from yeast to humans. (S)-2-Methyl-1-butanol is a malt tasting compound. (S)-2-Methyl-1-butanol is found, on average, in the highest concentration within milk (cow) and it has also been detected, but not quantified, in several different foods, such as red raspberries, nectarines, carobs, wild leeks, and black-eyed pea. This could make (S)-2-methyl-1-butanol a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methyl butanol-1	ChEBI
2-Methyl-1-butanol	ChEBI
2-Methyl-N-butanol	ChEBI
2-Methylbutanol	ChEBI
2-Methylbutyl alcohol	ChEBI
Active amyl alcohol	ChEBI
Active primary amyl alcohol	ChEBI
CH3CH2CH(CH3)CH2OH	ChEBI
Methyl-2-butan-1-ol	ChEBI
Primary active amyl alcohol	ChEBI
Sec-butylcarbinol	ChEBI

Molecular Formula

C₅H₁₂O

Average Mass

88.1482

Monoisotopic Mass

88.088815006

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

137-32-6

SMILES

Not Available

InChI Identifier

InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3

InChI Key

QPRQEDXDYOZYLA-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

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
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

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
Food Additive	Not Available	U.S. Food and Drug Administration	FDA

Source Type	Source Sub-type	Source Name	Data Source	Reference
Animal	Milk	Cow	FooDB	Brigitta Gaspardo et al. Determination of volatile fractions in raw milk and ripened cheese by means of GC-MS. Results of a survey performed in the marginal area between Italy and Slovenia. Italian Jounal of Animal Science Vol 8, 377-390, 2009
Food	Not Available	Alcoholic beverage	FooDB	23677441

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						Adult (>18 years old)	Both	Normal	HMDB	19167006

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-7033

BiGG ID

Not Available

Wikipedia Link

2-Methyl-1-butanol

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

48945

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
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 2-methylbutan-1-ol (MMDBc0033036)

MOL for #<Metabolite:0x00007f3e34af8d30>

3D MOL for #<Metabolite:0x00007f3e34af8d30>

3D SDF for #<Metabolite:0x00007f3e34af8d30>

3D-SDF for #<Metabolite:0x00007f3e34af8d30>

PDB for #<Metabolite:0x00007f3e34af8d30>

3D PDB for #<Metabolite:0x00007f3e34af8d30>

SMILES for #<Metabolite:0x00007f3e34af8d30>

INCHI for #<Metabolite:0x00007f3e34af8d30>

Structure for #<Metabolite:0x00007f3e34af8d30>

3D Structure for #<Metabolite:0x00007f3e34af8d30>