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Showing Compound Falcarinone (FDB011801)

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 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 has been detected, but not quantified in, several different foods, such as parsnips (Pastinaca sativa), parsleys (Petroselinum crispum), robusta coffees (Coffea canephora), arabica coffees (Coffea arabica), and caraways (Carum carvi). This could make falcarinone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Falcarinone.
CAS Number4117-11-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSFalcarinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-9400000000-c0d123f160630400ecdcSpectrum
Predicted GC-MSFalcarinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0290000000-2b36e8fd4b72de38ccfe2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-054x-4920000000-15af03fca32218d81a4e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9700000000-3791a0cf7c669cc4d2732016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0190000000-30ea961885871347554a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-2390000000-3ca7f4fc1769f023092b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f9i-5930000000-e8e7cbdd60325671ba152016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2940000000-54ff61731e0dd6f929962021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014l-9700000000-2c6919eef020c80c0e382021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01td-9400000000-3047668a64e914a547402021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-53017e3402593da032f12021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-2490000000-1e21a2205489d5a20c302021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02ti-5900000000-8bb477ff96e48c60dc892021-09-23View Spectrum
NMRNot Available
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
Processing...
Biological Effects and Interactions
Health Effects / Bioactivities
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).