MiMeDB: Showing metabocard for Acetophenone (MMDBc0033588)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:54:45 UTC

Update Date

2022-08-31 22:36:53 UTC

Metabolite ID

MMDBc0033588

Metabolite Identification

Common Name

Acetophenone

Description

Acetophenone is the organic compound with the formula C6H5C(O)CH3. It is the simplest aromatic ketone. This colourless, viscous liquid is a precursor to useful resins and fragrances. Acetophenone is found in chicory. Acetophenone is a flavouring ingredient used in fruit flavours. Acetophenone is a raw material for the synthesis of some pharmaceuticals and is also listed as an approved excipient by the U.S. FDA. In a 1994 report released by five top cigarette companies in the U.S., acetophenone was listed as one of the 599 additives to cigarettes.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Molecular Formula

C₈H₈O

Average Mass

120.1485

Monoisotopic Mass

120.057514878

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

98-86-2

SMILES

Not Available

InChI Identifier

InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3

InChI Key

KWOLFJPFCHCOCG-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

Cytoplasm
Extracellular

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Unknown
Bacteria	Proteobacteria	2
Bacteria	Firmicutes	1

Exposure Sources

Food Exposures

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Age	Sex	Health Condition	Data Source	Reference
Human	Detected and Quantified	149.815	Adult (>18 years old)	Not Specified	Normal	HMDB	26416813
Human	Detected and Quantified	152.589	Adult (>18 years old)	Not Specified	Normal	HMDB	26416813
Human	Detected and Quantified	180.332	Adult (>18 years old)	Not Specified	Normal	HMDB	26416813
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	19167006
Human Feces	Detected but not Quantified		Adult (>18 years old)	Both	Normal	HMDB	20055983
Human Feces	Detected but not Quantified		Adult (>18 years old)	Both	Normal	HMDB	21280206
Human Feces	Detected but not Quantified		Adult (>18 years old)	Both	Normal	HMDB	21280206
Human Feces	Detected but not Quantified		Adult (>18 years old)	Both	Normal	HMDB	21280206
Human Feces	Detected but not Quantified		Adult (>18 years old)	Both	Normal	HMDB	24029555
Human Feces	Detected but not Quantified		Adult (>18 years old)	Both	Normal	HMDB	24811995

External Links

Not Available

General References

Gul HI, Ojanen T, Vepsalainen J, Gul M, Erciyas E, Hanninen O: Antifungal activity of some mono, bis and quaternary Mannich bases derived from acetophenone. Arzneimittelforschung. 2001 Jan;51(1):72-5. doi: 10.1055/s-0031-1300005. [PubMed:11215330 ]
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 Acetophenone (MMDBc0033588)

MOL for #<Metabolite:0x0000560be22ea588>

3D MOL for #<Metabolite:0x0000560be22ea588>

3D SDF for #<Metabolite:0x0000560be22ea588>

3D-SDF for #<Metabolite:0x0000560be22ea588>

PDB for #<Metabolite:0x0000560be22ea588>

3D PDB for #<Metabolite:0x0000560be22ea588>

SMILES for #<Metabolite:0x0000560be22ea588>

INCHI for #<Metabolite:0x0000560be22ea588>

Structure for #<Metabolite:0x0000560be22ea588>

3D Structure for #<Metabolite:0x0000560be22ea588>