MiMeDB: Showing metabocard for 2-Undecanone (MMDBc0033562)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:53:41 UTC

Update Date

2022-08-31 22:36:45 UTC

Metabolite ID

MMDBc0033562

Metabolite Identification

Common Name

2-Undecanone

Description

2-Undecanone is found in cloves. 2-Undecanone is found in palm kernel oil and soya bean oil. 2-Undecanone is an important constituent of rue oil (Ruta graveolens) and found in many other essential oils. Also found in black currant buds, raspberry, black berry peach and other fruits. 2-Undecanone is used in flavourings 2-Undecanone is a ketone, also known as methyl nonyl ketone (MNK). It is soluble in ethanol, benzene, chloroform, and acetone, but its large carbon chain renders it insoluble in water. Like most methyl ketones, 2-undecanone undergoes a haloform reaction when in the presence of a base. For example, the reaction between 2-undecanone and sodium hypochlorite yields sodium decanoate, chloroform, and sodium hydroxide. 2-Undecanone, also known as methyl nonyl ketone and IBI-246, is an oily organic liquid manufactured synthetically, but which can also be extracted from oil of rue. It is found naturally in bananas, cloves, ginger, guava, strawberries, and wild-grown tomatoes. 2-Undecanone is used in the perfumery and flavoring industries, but because of its strong odor it is primarily used as an insect repellent or animal repellent. Typically, 1 2% concentrations of 2-undecanone are found in dog and cat repellents in the form of a liquid, aerosol spray, or gel.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Molecular Formula

C₁₁H₂₂O

Average Mass

170.2918

Monoisotopic Mass

170.167065326

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3

InChI Key

KYWIYKKSMDLRDC-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Liquid

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

Membrane

Biospecimen Locations

Feces
Saliva

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
Celiac disease	Slight Increase	Association	Human Feces	HMDB	21970810

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Unknown

Exposure Sources

Food Exposures

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Min	Max	Age	Sex	Health Condition	Data Source	Reference
Human	Detected and Quantified	0	11059.448	Children (1-13 years old)	Not Specified	Treated celiac disease	HMDB	21970810
Human	Detected and Quantified	0	841.693	Children (1-13 years old)	Not Specified	Normal	HMDB	21970810
Human Saliva	Detected but not Quantified			Adult (>18 years old)	Both	Normal	HMDB	20809147
Human Saliva	Detected but not Quantified			Adult (>18 years old)	Not Specified	Normal	HMDB	24421258
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	23454028
Human Feces	Detected but not Quantified			Adult (>18 years old)	Both	Normal	HMDB	26806034

External Links

Not Available

General References

Ramirez-Gaona M, Marcu A, Pon A, Guo AC, Sajed T, Wishart NA, Karu N, Djoumbou Feunang Y, Arndt D, Wishart DS: YMDB 2.0: a significantly expanded version of the yeast metabolome database. Nucleic Acids Res. 2017 Jan 4;45(D1):D440-D445. doi: 10.1093/nar/gkw1058. Epub 2016 Nov 28. [PubMed:27899612 ]
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-Undecanone (MMDBc0033562)

MOL for #<Metabolite:0x0000560be2a53068>

3D MOL for #<Metabolite:0x0000560be2a53068>

3D SDF for #<Metabolite:0x0000560be2a53068>

3D-SDF for #<Metabolite:0x0000560be2a53068>

PDB for #<Metabolite:0x0000560be2a53068>

3D PDB for #<Metabolite:0x0000560be2a53068>

SMILES for #<Metabolite:0x0000560be2a53068>

INCHI for #<Metabolite:0x0000560be2a53068>

Structure for #<Metabolite:0x0000560be2a53068>

3D Structure for #<Metabolite:0x0000560be2a53068>