MiMeDB: Showing metabocard for 3-Methyl-2-butanol (MMDBc0033395)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:46:47 UTC

Update Date

2024-10-07 01:54:48 UTC

Metabolite ID

MMDBc0033395

Metabolite Identification

Common Name

3-Methyl-2-butanol

Description

3-Methyl-2-butanol, also known as (CH3)2CHCH(OH)CH3 or 1,2-dimethylpropanol, 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). 3-Methyl-2-butanol (IUPAC name, commonly called sec-isoamyl alcohol) is an organic chemical compound. 3-Methyl-2-butanol is a fruity tasting compound. 3-methyl-2-butanol has been detected, but not quantified, in several different foods, such as alcoholic beverages, citrus, fruits, and pomes.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+/-)-3-methyl-2-butanol	ChEBI
(CH3)2chch(OH)CH3	ChEBI
1,2-Dimethyl-1-propanol	ChEBI
1,2-Dimethylpropanol	ChEBI
2-Methyl-3-butanol	ChEBI
DL-3-Methyl-2-butanol	ChEBI
Isopropylmethylcarbinol	ChEBI
Methylisopropylcarbinol	ChEBI
Sec-isoamyl alcohol	ChEBI

Molecular Formula

C₅H₁₂O

Average Mass

88.1482

Monoisotopic Mass

88.088815006

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

598-75-4

SMILES

Not Available

InChI Identifier

InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3

InChI Key

MXLMTQWGSQIYOW-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

Food Exposures

Other Exposures

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

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						Children (1-13 years old)	Both	Normal	HMDB	24130822

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

3-Methyl-2-butanol

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

77517

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Castrillo JI, Zeef LA, Hoyle DC, Zhang N, Hayes A, Gardner DC, Cornell MJ, Petty J, Hakes L, Wardleworth L, Rash B, Brown M, Dunn WB, Broadhurst D, O'Donoghue K, Hester SS, Dunkley TP, Hart SR, Swainston N, Li P, Gaskell SJ, Paton NW, Lilley KS, Kell DB, Oliver SG: Growth control of the eukaryote cell: a systems biology study in yeast. J Biol. 2007;6(2):4. doi: 10.1186/jbiol54. [PubMed:17439666 ]
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 3-Methyl-2-butanol (MMDBc0033395)

MOL for #<Metabolite:0x00007fca3e1fd028>

3D MOL for #<Metabolite:0x00007fca3e1fd028>

3D SDF for #<Metabolite:0x00007fca3e1fd028>

3D-SDF for #<Metabolite:0x00007fca3e1fd028>

PDB for #<Metabolite:0x00007fca3e1fd028>

3D PDB for #<Metabolite:0x00007fca3e1fd028>

SMILES for #<Metabolite:0x00007fca3e1fd028>

INCHI for #<Metabolite:0x00007fca3e1fd028>

Structure for #<Metabolite:0x00007fca3e1fd028>

3D Structure for #<Metabolite:0x00007fca3e1fd028>