MiMeDB: Showing metabocard for 6-Methyl-3,5-heptadiene-2-one (MMDBc0047663)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:36:37 UTC

Update Date

2022-09-01 01:47:35 UTC

MiMeDB ID

MMDBc0047663

Metabolite Identification

Common Name

6-Methyl-3,5-heptadiene-2-one

Description

6-Methyl-3,5-heptadiene-2-one, or 6-methyl-3,5-heptadien-2-one is a flavouring ingredient. It is isolated from lavender oil (Lavendula officinalis hybrid). 6-Methyl-3,5-heptadien-2-one belongs to the family of Acryloyl Compounds. These are organic compounds containing the acryloyl functional group (which has the core fragment but-3-en-2-one).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₁₂O

Average Molecular Weight

124.183

Monoisotopic Molecular Weight

124.088815006

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4+

InChI Key

KSKXSFZGARKWOW-GQCTYLIASA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Fungi	Ascomycota	1	Human Feces	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

Not Available

References

Synthesis Reference

Not Available

General References

Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD: Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning. J Agric Food Chem. 2009 Nov 11;57(21):10313-22. doi: 10.1021/jf902586n. [PubMed:19845354 ]

Showing metabocard for 6-Methyl-3,5-heptadiene-2-one (MMDBc0047663)

MOL for #<Metabolite:0x000055b76dce3310>

3D MOL for #<Metabolite:0x000055b76dce3310>

3D SDF for #<Metabolite:0x000055b76dce3310>

3D-SDF for #<Metabolite:0x000055b76dce3310>

PDB for #<Metabolite:0x000055b76dce3310>

3D PDB for #<Metabolite:0x000055b76dce3310>

SMILES for #<Metabolite:0x000055b76dce3310>

INCHI for #<Metabolite:0x000055b76dce3310>

Structure for #<Metabolite:0x000055b76dce3310>

3D Structure for #<Metabolite:0x000055b76dce3310>