Survey with prize
Record Information
Version1.0
Creation date2010-04-08 22:09:50 UTC
Update date2019-11-26 03:05:27 UTC
Primary IDFDB011801
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameFalcarinone
DescriptionFalcarinone, also known as gnetuhainin m, belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Falcarinone is an extremely weak basic (essentially neutral) compound (based on its pKa). Falcarinone has been detected, but not quantified in, several different foods, such as caraway, coffee and coffee products, green vegetables, parsley, and wild celeries. This could make falcarinone a potential biomarker for the consumption of these foods.
CAS Number4117-11-7
Structure
Thumb
Synonyms
SynonymSource
DehydrofalcarinoneHMDB
Gnetuhainin mHMDB
Falcarinonedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.0021 g/LALOGPS
logP5.99ALOGPS
logP6.22ChemAxon
logS-5.1ALOGPS
pKa (Strongest Basic)-6.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity80.57 m³·mol⁻¹ChemAxon
Polarizability31.29 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC17H22O
IUPAC name(9E)-heptadeca-1,9-dien-4,6-diyn-3-one
InChI IdentifierInChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11H,2-3,5-9,12H2,1H3/b11-10+
InChI KeyUQEBOJRXTNLPKZ-ZHACJKMWSA-N
Isomeric SMILESCCCCCCC\C=C\CC#CC#CC(=O)C=C
Average Molecular Weight242.356
Monoisotopic Molecular Weight242.167065326
Classification
Description belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnones
Alternative Parents
Substituents
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 84.25%; H 9.15%; O 6.60%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9400000000-c0d123f160630400ecdcJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0290000000-2b36e8fd4b72de38ccfeJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-054x-4920000000-15af03fca32218d81a4eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9700000000-3791a0cf7c669cc4d273JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0190000000-30ea961885871347554aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-2390000000-3ca7f4fc1769f023092bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f9i-5930000000-e8e7cbdd60325671ba15JSpectraViewer
ChemSpider ID4812501
ChEMBL IDNot Available
KEGG Compound IDC08445
Pubchem Compound ID6109789
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33693
CRC / DFC (Dictionary of Food Compounds) IDHJG53-D:GZH03-Q
EAFUS IDNot Available
Dr. Duke IDFALCARINONE
BIGG IDNot Available
KNApSAcK IDC00001285
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
fungicide24127 A substance used to destroy fungal pests.DUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
phytoalexin26115 A toxin made by a plant that acts against an organism attacking it.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
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).