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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:47:44 UTC
Update Date2019-07-23 06:24:08 UTC
HMDB IDHMDB0037543
Secondary Accession Numbers
  • HMDB37543
Metabolite Identification
Common Name(±)-(Z)-2-(5-Tetradecenyl)cyclobutanone
Description(±)-(Z)-2-(5-Tetradecenyl)cyclobutanone belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety (±)-(Z)-2-(5-Tetradecenyl)cyclobutanone is an extremely weak basic (essentially neutral) compound (based on its pKa). Marker for g-irradiation of foodstuffs arising from degradation of oleic acid triglycerides.
Structure
Data?1563863048
SynonymsNot Available
Chemical FormulaC18H32O
Average Molecular Weight264.4461
Monoisotopic Molecular Weight264.245315646
IUPAC Name2-[(5Z)-tetradec-5-en-1-yl]cyclobutan-1-one
Traditional Name2-[(5Z)-tetradec-5-en-1-yl]cyclobutan-1-one
CAS Registry Number173074-85-6
SMILES
CCCCCCCC\C=C/CCCCC1CCC1=O
InChI Identifier
InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(17)19/h9-10,17H,2-8,11-16H2,1H3/b10-9-
InChI KeyITFDRFJPWYWSMZ-KTKRTIGZSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclic ketones
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point25 - 26 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility7.0e-05 g/LALOGPS
logP6.93ALOGPS
logP6.56ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)19.52ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity84.55 m³·mol⁻¹ChemAxon
Polarizability35.06 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ukl-8960000000-d3539e45925ca29af206Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0190000000-cf65851e4213aee0e947Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-6590000000-d0d7c7d52bc80ea364fdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9710000000-d7d913fe0b01301e86b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-d02e3d3c6a83d09ac05dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1090000000-38f84e0140a57871b665Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9020000000-df877de61384a765555aSpectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016625
KNApSAcK IDNot Available
Chemspider ID9000840
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10825540
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .