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Sulcatone (FDB014708)

Record Information
Version1.0
Creation date2010-04-08 22:11:25 UTC
Update date2019-08-01 18:40:42 UTC
Primary IDFDB014708
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSulcatone
DescriptionSulcatone, 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 Number110-93-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted PropertiesNot Available
Chemical FormulaC8H14O
IUPAC name
InChI IdentifierInChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
InChI KeyUHEPJGULSIKKTP-UHFFFAOYSA-N
Isomeric SMILESCC(C)=CCCC(C)=O
Average Molecular Weight126.1962
Monoisotopic Molecular Weight126.10446507
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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 76.14%; H 11.18%; O 12.68%DFC
Melting PointMp -67°DFC
Boiling PointBp10 58.5°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.86DFC
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
ChemSpider ID9478
ChEMBL IDCHEMBL46340
KEGG Compound IDC07287
Pubchem Compound ID9862
Pubchem Substance IDNot Available
ChEBI ID16310
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35915
CRC / DFC (Dictionary of Food Compounds) IDJVD25-J:JVD25-J
EAFUS ID2349
Dr. Duke ID6-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 IDNot Available
KNApSAcK IDC00034775
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID110-93-0
GoodScent IDrw1008311
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDS
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
pepper
  1. 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
  1. 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
  1. 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
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lemongrass
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. 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
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot 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.