Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 18:20:23 UTC |
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Update Date | 2023-02-21 17:23:28 UTC |
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HMDB ID | HMDB0033594 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Cuelure |
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Description | Cuelure 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 a berry, blueberry, and jam tasting compound. Based on a literature review a small amount of articles have been published on Cuelure. |
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Structure | CC(=O)CCC1=CC=C(OC(C)=O)C=C1 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 |
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Synonyms | Value | Source |
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1-Hexadecanesulfonyl fluoride | HMDB | 1-HEXADECYLsulfonyl fluoride | HMDB | 2-Butanone, 4-(P-hydroxyphenyl)-, acetate | HMDB | 4-(3-Oxobutyl)phenyl acetate | HMDB | 4-(4-Acetoxyphenyl)-2-butanone | HMDB | 4-(P-ACETOXYPHENYL)-2-butanone | HMDB, MeSH | 4-(P-Hydroxyphenyl)-2-butanone, acetate | HMDB | 4-[4-(Acetyloxy)phenyl]-2-butanone | HMDB | Acetate OF 4-(hydroxyphenyl)-2-butanone | HMDB | Cue-lure | HMDB, MeSH | FEMA 3652 | HMDB | HDSF | HMDB | P-(3-Oxobutyl)phenyl acetate | HMDB | Para-(2-acetylethyl)phenyl acetate | HMDB | Pherocon QFF | HMDB | Q-Lure | HMDB | 4-(3-Oxobutyl)phenyl acetic acid | Generator |
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Chemical Formula | C12H14O3 |
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Average Molecular Weight | 206.2378 |
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Monoisotopic Molecular Weight | 206.094294314 |
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IUPAC Name | 4-(3-oxobutyl)phenyl acetate |
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Traditional Name | 4-(3-oxobutyl)phenyl acetate |
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CAS Registry Number | 3572-06-3 |
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SMILES | CC(=O)CCC1=CC=C(OC(C)=O)C=C1 |
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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 |
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InChI Key | UMIKWXDGXDJQJK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol esters |
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Sub Class | Not Available |
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Direct Parent | Phenol esters |
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Alternative Parents | |
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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
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Cuelure,1TMS,isomer #1 | CC(=O)OC1=CC=C(CC=C(C)O[Si](C)(C)C)C=C1 | 1844.8 | Semi standard non polar | 33892256 | Cuelure,1TMS,isomer #1 | CC(=O)OC1=CC=C(CC=C(C)O[Si](C)(C)C)C=C1 | 1796.6 | Standard non polar | 33892256 | Cuelure,1TMS,isomer #2 | C=C(CCC1=CC=C(OC(C)=O)C=C1)O[Si](C)(C)C | 1765.9 | Semi standard non polar | 33892256 | Cuelure,1TMS,isomer #2 | C=C(CCC1=CC=C(OC(C)=O)C=C1)O[Si](C)(C)C | 1735.8 | Standard non polar | 33892256 | Cuelure,1TBDMS,isomer #1 | CC(=O)OC1=CC=C(CC=C(C)O[Si](C)(C)C(C)(C)C)C=C1 | 2097.8 | Semi standard non polar | 33892256 | Cuelure,1TBDMS,isomer #1 | CC(=O)OC1=CC=C(CC=C(C)O[Si](C)(C)C(C)(C)C)C=C1 | 2022.5 | Standard non polar | 33892256 | Cuelure,1TBDMS,isomer #2 | C=C(CCC1=CC=C(OC(C)=O)C=C1)O[Si](C)(C)C(C)(C)C | 2020.0 | Semi standard non polar | 33892256 | Cuelure,1TBDMS,isomer #2 | C=C(CCC1=CC=C(OC(C)=O)C=C1)O[Si](C)(C)C(C)(C)C | 1956.0 | Standard non polar | 33892256 |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Cuelure GC-MS (Non-derivatized) - 70eV, Positive | splash10-01oy-4900000000-6e739f42486a3851df66 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cuelure GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cuelure GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cuelure 10V, Positive-QTOF | splash10-0a4r-0940000000-10d011f5ac46a90eab56 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cuelure 20V, Positive-QTOF | splash10-00mt-1900000000-e6c32f7b26073aa86e47 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cuelure 40V, Positive-QTOF | splash10-0kbb-2900000000-9cab2b651bd9f2a77bc8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cuelure 10V, Negative-QTOF | splash10-0bt9-0790000000-304b4b3f6b8fa377a711 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cuelure 20V, Negative-QTOF | splash10-08fr-3930000000-274cfd7faa069a09a911 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cuelure 40V, Negative-QTOF | splash10-0a4j-7900000000-a19b8daa91338cb9837e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cuelure 10V, Positive-QTOF | splash10-000i-0930000000-8ff016f749893216bd32 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cuelure 20V, Positive-QTOF | splash10-000i-1900000000-41f6db6079c0a3bc5c42 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cuelure 40V, Positive-QTOF | splash10-004i-3900000000-9cc8a3d70ae56feaac43 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cuelure 10V, Negative-QTOF | splash10-0a4i-5590000000-c73c6639ad8c73999bce | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cuelure 20V, Negative-QTOF | splash10-0a4i-5940000000-1d8ba9f0756d9ba85c9d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cuelure 40V, Negative-QTOF | splash10-0aou-9700000000-1d60825f91ec17262e09 | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB011678 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 18057 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 19137 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | rw1037262 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - 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 ]
- 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 ]
- 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 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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