AFCDB: Sulcatone (FDB014708)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:25 UTC

Update date

2019-08-01 18:40:42 UTC

Primary ID

FDB014708

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Sulcatone

Description

Sulcatone, also known as methylheptenone or fema 2707, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, sulcatone is considered to be an oxygenated hydrocarbon. Sulcatone exists in all eukaryotes, ranging from yeast to plants to humans. Sulcatone is a mushroom, pepper, and rubber tasting compound. Sulcatone is found, on average, in the highest concentration within gingers (Zingiber officinale) and peppermints (Mentha X piperita). Sulcatone has also been detected, but not quantified in, several different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), cloves (Syzygium aromaticum), domestic pigs (Sus scrofa domestica), and watermelons (Citrullus lanatus). This could make sulcatone a potential biomarker for the consumption of these foods. Sulcatone, with regard to humans, has been found to be associated with several diseases such as ulcerative colitis, crohn's disease, and asthma; sulcatone has also been linked to the inborn metabolic disorder celiac disease. Based on a literature review a small amount of articles have been published on Sulcatone.

CAS Number

110-93-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Not Available

Chemical Formula

C8H14O

IUPAC name

InChI Identifier

InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3

InChI Key

UHEPJGULSIKKTP-UHFFFAOYSA-N

Isomeric SMILES

CC(C)=CCCC(C)=O

Average Molecular Weight

126.1962

Monoisotopic Molecular Weight

126.10446507

Classification

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

methyl ketone (CHEBI:16310 )
heptenone (CHEBI:16310 )
Oxygenated hydrocarbons (LMFA12000039 )
an apocarotenoid (CPD-7969 )
a ketone (CPD-7969 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 76.14%; H 11.18%; O 12.68%	DFC
Melting Point	Mp -67°	DFC
Boiling Point	Bp10 58.5°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d20 0.86	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Not Available

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

16310

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35915

CRC / DFC (Dictionary of Food Compounds) ID

JVD25-J:JVD25-J

EAFUS ID

2349

Dr. Duke ID

6-METHYL-5-HEPTEN-2-ONE|6-METHYLKEPT-5-EN-2-ONE|2-METHYL-HEPT-2-EN-6-ONE|2-METHYL-2-HEPTEN-6-ONE

BIGG ID

Not Available

KNApSAcK ID

C00034775

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

110-93-0

GoodScent ID

rw1008311

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Knapsack: C00011400

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
pepper	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
mushroom	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
rubber	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
citrus	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lemongrass	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apple	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter	Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.

Sulcatone (FDB014708)

Structure for FDB014708 (Sulcatone)