MiMeDB: Showing metabocard for 2-Acetylfuran (MMDBc0047637)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:35:18 UTC

Update Date

2024-04-30 20:28:22 UTC

Metabolite ID

MMDBc0047637

Metabolite Identification

Common Name

2-Acetylfuran

Description

2-Acetylfuran, also known as 2-furylethanone or 2-acetofurone, belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 2-Acetylfuran is a sweet, almond, and balsamic tasting compound. 2-Acetylfuran is found, on average, in the highest concentration within kohlrabis. 2-Acetylfuran has also been detected, but not quantified, in several different foods, such as green vegetables, alcoholic beverages, cereals and cereal products, white mustards, and green bell peppers.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

Synonyms

Value	Source
(2-Furanyl)-1-ethanone	ChEBI
1-(2-Furanyl)-ethanone	ChEBI
1-(2-Furanyl)ethanone	ChEBI
1-(2-Furyl)ethanone	ChEBI
2-Furyl methyl ketone	ChEBI
2-Furylethanone	ChEBI
Acetylfuran	ChEBI
Furyl methyl ketone	ChEBI
Methyl 2-furyl ketone	ChEBI
1-(2-Furanyl)-ethanone (2-acetylfuran)	HMDB
1-(2-Furanyl)ethanone (acetylfuran)	HMDB
1-(2-Furanyl)ethanone, 9ci	HMDB
1-(Furan-2-yl)ethanone	HMDB
2-Acetofurone	HMDB
2-Acetyl-furan	HMDB
2-Acetylfurane	HMDB
a-Furyl methyl ketone	HMDB
FEMA 3163	HMDB
Ketone, 2-furyl methyl	HMDB

Molecular Formula

C₆H₆O₂

Average Mass

110.1106

Monoisotopic Mass

110.036779436

IUPAC Name

1-(furan-2-yl)ethan-1-one

Traditional Name

acetylfuran

CAS Registry Number

Not Available

SMILES

CC(=O)C1=CC=CO1

InChI Identifier

InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3

InChI Key

IEMMBWWQXVXBEU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

methyl ketone (CHEBI:59983 )
furans (CHEBI:59983 )
aromatic ketone (CHEBI:59983 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	19.1 g/L	ALOGPS
logP	0.73	ALOGPS
logP	0.59	ChemAxon
logS	-0.76	ALOGPS
pKa (Strongest Acidic)	14.37	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.21 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	28.85 m³·mol⁻¹	ChemAxon
Polarizability	10.9 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9100000000-626116be3c33a62f5993	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01ow-9200000000-39cadbe5f909cbb066e3	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9100000000-626116be3c33a62f5993	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01ow-9200000000-39cadbe5f909cbb066e3	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p6-9100000000-6196177f86bc1367abbf	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-5900000000-d233a631e1c9df3d54e8	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ox-9700000000-91ffe1670f8da4e6cc4f	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-8bd4ecfbf7f0251b0da0	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-96c0bfd0a7b470f5436d	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aor-9700000000-47ef7fef4ff9fe443aea	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-fd81c21f4fe0ae36b25c	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-066r-9400000000-5488e53621f4e2c86458	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9000000000-3ea8732d7b56741cba4a	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-b25aa8dca4484c86c908	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9200000000-ddae71262428d03ad294	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-4f6867f4e1fd0f185b94	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-a7e5d9120b0b8d7f7abe	2021-09-22	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0002-9200000000-02caa47cd67aaabc5a45	2015-03-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		2015-03-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		2015-03-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

Metabolic Reactions

Not Available

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; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Fruit	Rubus	FooDB	31437929
Plant	Fruit	Capsicum annuum	FooDB	31437929
Plant	Stem	Brassica oleracea var. gongylodes	FooDB	31437929
Plant	Leaves	Camellia sinensis	FooDB	31437929
Plant	Seed	Sesamum orientale	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant		Sinapis alba	FooDB	31437929
Plant	Tea	Camellia sinensis	FooDB	31437929
Plant		Brassica oleracea var. botrytis	FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Fruit essential oil	Tamarindus indica	FooDB	31437929
Plant	Fruit	Psidium guajava	FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant		Solanum tuberosum	FooDB	31437929

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						Adult (>18 years old)	Both	Normal	HMDB	17314143

External Links

HMDB ID

HMDB0033127

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011128

KNApSAcK ID

C00029371

Chemspider ID

13849

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

2-Acetylfuran

METLIN ID

Not Available

PubChem Compound

14505

PDB ID

Not Available

ChEBI ID

59983

Food Biomarker Ontology

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 ]
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-Acetylfuran (MMDBc0047637)

MOL for #<Metabolite:0x00007fed14c6ec20>

3D MOL for #<Metabolite:0x00007fed14c6ec20>

3D SDF for #<Metabolite:0x00007fed14c6ec20>

3D-SDF for #<Metabolite:0x00007fed14c6ec20>

PDB for #<Metabolite:0x00007fed14c6ec20>

3D PDB for #<Metabolite:0x00007fed14c6ec20>

SMILES for #<Metabolite:0x00007fed14c6ec20>

INCHI for #<Metabolite:0x00007fed14c6ec20>

Structure for #<Metabolite:0x00007fed14c6ec20>

3D Structure for #<Metabolite:0x00007fed14c6ec20>