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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:20:23 UTC
Update Date2019-07-23 06:13:50 UTC
HMDB IDHMDB0033594
Secondary Accession Numbers
  • HMDB33594
Metabolite Identification
Common NameCuelure
DescriptionCuelure, also known as fema 3652 or HDSF, belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Cuelure is an extremely weak basic (essentially neutral) compound (based on its pKa). Cuelure is a berry, blueberry, and jam tasting compound. Outside of the human body,.
Structure
Data?1563862430
Synonyms
ValueSource
1-Hexadecanesulfonyl fluorideHMDB
1-HEXADECYLsulfonyl fluorideHMDB
2-Butanone, 4-(p-hydroxyphenyl)-, acetateHMDB
4-(3-Oxobutyl)phenyl acetateHMDB
4-(4-Acetoxyphenyl)-2-butanoneHMDB
4-(p-ACETOXYPHENYL)-2-butanoneHMDB
4-(p-Hydroxyphenyl)-2-butanone, acetateHMDB
4-[4-(Acetyloxy)phenyl]-2-butanoneHMDB
Acetate OF 4-(hydroxyphenyl)-2-butanoneHMDB
Cue-lureHMDB
FEMA 3652HMDB
HDSFHMDB
p-(3-Oxobutyl)phenyl acetateHMDB
Para-(2-acetylethyl)phenyl acetateHMDB
Pherocon QFFHMDB
Q-LureHMDB
4-(3-Oxobutyl)phenyl acetic acidGenerator
Chemical FormulaC12H14O3
Average Molecular Weight206.2378
Monoisotopic Molecular Weight206.094294314
IUPAC Name4-(3-oxobutyl)phenyl acetate
Traditional Name4-(3-oxobutyl)phenyl acetate
CAS Registry Number3572-06-3
SMILES
CC(=O)CCC1=CC=C(OC(C)=O)C=C1
InChI Identifier
InChI=1S/C12H14O3/c1-9(13)3-4-11-5-7-12(8-6-11)15-10(2)14/h5-8H,3-4H2,1-2H3
InChI KeyUMIKWXDGXDJQJK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol esters
Sub ClassNot Available
Direct ParentPhenol esters
Alternative Parents
Substituents
  • Phenol ester
  • Phenoxy compound
  • Monocyclic benzene moiety
  • Ketone
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.084 g/LALOGPS
logP1.91ALOGPS
logP1.99ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)19.59ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity56.65 m³·mol⁻¹ChemAxon
Polarizability22.2 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01oy-4900000000-6e739f42486a3851df66Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-0940000000-10d011f5ac46a90eab56Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00mt-1900000000-e6c32f7b26073aa86e47Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kbb-2900000000-9cab2b651bd9f2a77bc8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-0790000000-304b4b3f6b8fa377a711Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-3930000000-274cfd7faa069a09a911Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-7900000000-a19b8daa91338cb9837eSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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
FooDB IDFDB011678
KNApSAcK IDNot Available
Chemspider ID18057
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19137
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. Chang CL, Cho IK, Li QX: Insecticidal activity of basil oil, trans-anethole, estragole, and linalool to adult fruit flies of Ceratitis capitata, Bactrocera dorsalis, and Bactrocera cucurbitae. J Econ Entomol. 2009 Feb;102(1):203-9. [PubMed:19253638 ]
  2. Jang EB, Casana-Giner V, Oliver JE: Field captures of wild melon fly (Diptera: Tephritidae) with an improved male attractant, raspberry ketone formate. J Econ Entomol. 2007 Aug;100(4):1124-8. [PubMed:17849860 ]
  3. Suckling DM, Jang EB, Carvalho LA, Nagata JT, Schneider EL, El-Sayed AM: Can menage-a-trois be used for controlling insects? J Chem Ecol. 2007 Aug;33(8):1494-504. Epub 2007 Jul 6. [PubMed:17619106 ]
  4. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .