Livestock Metabolome Database: Showing metabocard for Isopentanol (LMDB00751)

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-07-30 18:16:05 UTC

Update Date

2016-08-01 19:17:05 UTC

Lmdb

LMDB00751

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isopentanol

Description

Isopentanol, also known as isopentyl alcohol or 3-methylbutanol, 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). Thus, isopentanol is considered to be a fatty alcohol. Isopentanol exists in all eukaryotes, ranging from yeast to plants to humans. Isopentanol is an alcoholic, banana, and burnt tasting compound. Isopentanol is found, on average, in the highest concentration within a few different foods, such as red wine, grape wine, and white wine and in a lower concentration in beer and milk (cow). Isopentanol has also been detected, but not quantified in, several different foods, such as soursops (Annona muricata), flaxseeds (Linum usitatissimum), greenthread teas (Thelesperma), asparagus (Asparagus officinalis), and prairie turnips (Pediomelum esculentum). This could make isopentanol a potential biomarker for the consumption of these foods. Isopentanol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Isopentanol, with regard to humans, has been found to be associated with the diseases such as ulcerative colitis; isopentanol has also been linked to the inborn metabolic disorder celiac disease. Based on a literature review a significant number of articles have been published on Isopentanol.

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1-HYDROXY-3-methylbutane	ChEBI
2-Methyl-4-butanol	ChEBI
3-Methyl-1-butanol	ChEBI
3-Methylbutanol	ChEBI
Alcool isoamylique	ChEBI
I-amyl alcohol	ChEBI
Iso-amylalkohol	ChEBI
Isoamyl alcohol	ChEBI
Isobutylcarbinol	ChEBI
Isopentan-1-ol	ChEBI
Isopentyl alcohol	ChEBI
Isopentylalkohol	ChEBI
Primary isoamyl alcohol	ChEBI
Isopentyl alcohol, 1-(14)C-labeled	MeSH
Isopentyl alcohol, barium salt	MeSH
Isopentyl alcohol, lead (2+) salt	MeSH
Isopentyl alcohol, magnesium salt	MeSH
Isopentyl alcohol, potassium salt	MeSH
Isopentyl alcohol, sodium salt	MeSH
Isopentyl alcohol, strontium salt	MeSH
3-Methyl-butan-(1)-ol	HMDB
3-Methyl-butanol	HMDB
3-Methylbutan-1-ol	HMDB
3-MethylbutanoI	HMDB
Butan-1-ol, 3-methyl	HMDB
Fermentation amyl alcohol	HMDB
Fusel oil	HMDB
iso-Amyl alcohol	HMDB
Isoamyl alcohol (3-methyl butanol)	HMDB
Isoamyl alcohol (natural)	HMDB
Isoamyl alkohol	HMDB
Isoamylalcohol	HMDB
Isoamylol	HMDB
Isobutyl carbinol	HMDB
Methyl-3-butan-1-ol	HMDB
Isopentanol	ChEBI

Chemical Formula

C₅H₁₂O

Average Molecular Weight

88.1482

Monoisotopic Molecular Weight

88.088815006

IUPAC Name

3-methylbutan-1-ol

Traditional Name

isoamyl alcohol

CAS Registry Number

Not Available

SMILES

CC(C)CCO

InChI Identifier

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

InChI Key

PHTQWCKDNZKARW-UHFFFAOYSA-N

Chemical Taxonomy

Description

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).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Primary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Hydrocarbon derivative
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary alcohol (CHEBI:15837 )
alkyl alcohol (CHEBI:15837 )
Fatty alcohols (LMFA05000108 )
a small molecule (CPD-7032 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.33	ALOGPS
logP	1.09	ChemAxon
logS	-0.37	ALOGPS
pKa (Strongest Acidic)	17.17	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	26.68 m³·mol⁻¹	ChemAxon
Polarizability	11.03 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-e1eb02399a8e4a0e1d71	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-8f690089412de62c1345	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-7c2ce9899425d009c30d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-bf852ef18965656b4e96	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-e1eb02399a8e4a0e1d71	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-8f690089412de62c1345	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-7c2ce9899425d009c30d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-bf852ef18965656b4e96	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-21a2665671fd17ea55ce	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0fdp-9400000000-2a46653460ba2c8da268	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 5V, positive	splash10-0006-9000000000-2c1d0ae92e43acc092e6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 7V, positive	splash10-0006-9000000000-8dd3d034bf479e8803ba	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 10V, positive	splash10-0006-9000000000-3c9aeb8ba4420ca8a165	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 15V, positive	splash10-0006-9000000000-9e3cac2c0ecb4470e212	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 17V, positive	splash10-0006-9000000000-fe95a0016d6b985d7e2c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 20V, positive	splash10-0006-9000000000-46c43a114223f5a591b7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 23V, positive	splash10-0006-9000000000-e5423b2ff284e82d6dd1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 4V, positive	splash10-0006-9000000000-f6e908787eb43732d644	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 6V, positive	splash10-0006-9000000000-ff2d0161e440ffcb6223	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 8V, positive	splash10-0006-9000000000-9deabd7a6d74f80abdda	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 12V, positive	splash10-0006-9000000000-fac465f943fed2ef3090	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 16V, positive	splash10-0006-9000000000-9cbb4df3621ddb73950e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dr-9000000000-7bbd6dbb0b9915076ca1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-c74cb455e67c059f399c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9000000000-f827e13ae4abb1b14fbb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dr-9000000000-7bbd6dbb0b9915076ca1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-c74cb455e67c059f399c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9000000000-f827e13ae4abb1b14fbb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-7264596be9d872886688	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-9000000000-cc98e6ceeea595509f4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aor-9000000000-c1813a13047771c3400a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-7264596be9d872886688	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-9000000000-cc98e6ceeea595509f4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aor-9000000000-c1813a13047771c3400a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9000000000-fdb2b51ca693bf9b93b2	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-052f-9000000000-370bf1c231476fa54243	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Colostrum
Meat

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Colostrum	Detected but not Quantified	Not Applicable	Not Available	Bovine	22417363	details
Meat	Detected but not Quantified	Not Applicable	Not Available	Bovine	22417363	details