MiMeDB: Showing metabocard for 4-Methyl-1-pentanol (MMDBc0033397)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:46:51 UTC

Update Date

2022-08-31 22:35:50 UTC

Metabolite ID

MMDBc0033397

Metabolite Identification

Common Name

4-Methyl-1-pentanol

Description

Isohexanol, also known as 4-methylpentanol or isohexyl alcohol, 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). Isohexanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, isohexanol is considered to be a fatty alcohol lipid molecule. These are compounds comprising the primary alcohol functional group, with the general strucuture RCOH (R=alkyl, aryl).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methyl-5-pentanol	ChEBI
4-Methyl-1-pentanol	ChEBI
4-Methylpentanol	ChEBI
Iso-hexanol	ChEBI
Isohexyl alcohol	ChEBI
4-Methylpentan-1-ol	HMDB
Isohexanol	ChEBI

Molecular Formula

C₆H₁₄O

Average Mass

102.1748

Monoisotopic Mass

102.10446507

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

626-89-1

SMILES

Not Available

InChI Identifier

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

InChI Key

PCWGTDULNUVNBN-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:63910 )
alkyl alcohol (CHEBI:63910 )
Fatty alcohols (LMFA05000541 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Not Available

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

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

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	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

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									HMDB
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	17314143

External Links

HMDB ID

HMDB0059889

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11793

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

4-Methylpentan-1-ol

METLIN ID

Not Available

PubChem Compound

12296

PDB ID

Not Available

ChEBI ID

63910

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Gaspar R, Opperdoes FR, Preat V, Roland M: Drug targeting with polyalkylcyanoacrylate nanoparticles: in vitro activity of primaquine-loaded nanoparticles against intracellular Leishmania donovani. Ann Trop Med Parasitol. 1992 Feb;86(1):41-9. doi: 10.1080/00034983.1992.11812629. [PubMed:1616394 ]

Showing metabocard for 4-Methyl-1-pentanol (MMDBc0033397)

MOL for #<Metabolite:0x00007f1240d1fcc8>

3D MOL for #<Metabolite:0x00007f1240d1fcc8>

3D SDF for #<Metabolite:0x00007f1240d1fcc8>

3D-SDF for #<Metabolite:0x00007f1240d1fcc8>

PDB for #<Metabolite:0x00007f1240d1fcc8>

3D PDB for #<Metabolite:0x00007f1240d1fcc8>

SMILES for #<Metabolite:0x00007f1240d1fcc8>

INCHI for #<Metabolite:0x00007f1240d1fcc8>

Structure for #<Metabolite:0x00007f1240d1fcc8>

3D Structure for #<Metabolite:0x00007f1240d1fcc8>