Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:23:33 UTC |
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Update Date | 2022-03-07 02:56:44 UTC |
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HMDB ID | HMDB0040806 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | [7]-Paradol |
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Description | [7]-Paradol belongs to the class of organic compounds known as paradols. Paradols are compounds containing a paradol moiety, which is consists of a benzene ring with a decan-3-one moiety, a methoxyl group, and a hydroxyl group at positions 1,3, and 4 respectively. [7]-Paradol has been detected, but not quantified in, a few different foods, such as alcoholic beverages, gingers (Zingiber officinale), and herbs and spices. This could make [7]-paradol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on [7]-Paradol. |
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Structure | CCCCCCCCC(=O)CCC1=CC(OC)=C(O)C=C1 InChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-16(19)12-10-15-11-13-17(20)18(14-15)21-2/h11,13-14,20H,3-10,12H2,1-2H3 |
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Synonyms | Value | Source |
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1-(4-Hydroxy-3-methoxyphenyl)-3-undecanone | HMDB | 4-Hydroxy-3-methoxyphenethyl octyl ketone | HMDB |
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Chemical Formula | C18H28O3 |
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Average Molecular Weight | 292.4131 |
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Monoisotopic Molecular Weight | 292.203844762 |
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IUPAC Name | 1-(4-hydroxy-3-methoxyphenyl)undecan-3-one |
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Traditional Name | 1-(4-hydroxy-3-methoxyphenyl)undecan-3-one |
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CAS Registry Number | 53172-04-6 |
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SMILES | CCCCCCCCC(=O)CCC1=CC(OC)=C(O)C=C1 |
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InChI Identifier | InChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-16(19)12-10-15-11-13-17(20)18(14-15)21-2/h11,13-14,20H,3-10,12H2,1-2H3 |
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InChI Key | CNKCFVAEACZBPL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as paradols. Paradols are compounds containing a paradol moiety, which is consists of a benzene ring with a decan-3-one moiety, a methoxyl group, and a hydroxyl group at positions 1,3, and 4 respectively. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Methoxyphenols |
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Direct Parent | Paradols |
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Alternative Parents | |
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Substituents | - Paradol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Monocyclic benzene moiety
- Ketone
- Ether
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- 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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Not Available | Not Available |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 35.5 - 36.5 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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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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[7]-Paradol,1TMS,isomer #1 | CCCCCCCCC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1 | 2398.1 | Semi standard non polar | 33892256 | [7]-Paradol,1TMS,isomer #2 | CCCCCCCCC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C | 2495.4 | Semi standard non polar | 33892256 | [7]-Paradol,1TMS,isomer #3 | CCCCCCCC=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C | 2460.7 | Semi standard non polar | 33892256 | [7]-Paradol,2TMS,isomer #1 | CCCCCCCCC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C | 2539.4 | Semi standard non polar | 33892256 | [7]-Paradol,2TMS,isomer #1 | CCCCCCCCC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C | 2451.0 | Standard non polar | 33892256 | [7]-Paradol,2TMS,isomer #2 | CCCCCCCC=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C | 2485.6 | Semi standard non polar | 33892256 | [7]-Paradol,2TMS,isomer #2 | CCCCCCCC=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C | 2423.7 | Standard non polar | 33892256 | [7]-Paradol,1TBDMS,isomer #1 | CCCCCCCCC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1 | 2649.6 | Semi standard non polar | 33892256 | [7]-Paradol,1TBDMS,isomer #2 | CCCCCCCCC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C | 2734.4 | Semi standard non polar | 33892256 | [7]-Paradol,1TBDMS,isomer #3 | CCCCCCCC=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C | 2707.7 | Semi standard non polar | 33892256 | [7]-Paradol,2TBDMS,isomer #1 | CCCCCCCCC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C | 3022.5 | Semi standard non polar | 33892256 | [7]-Paradol,2TBDMS,isomer #1 | CCCCCCCCC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C | 2861.9 | Standard non polar | 33892256 | [7]-Paradol,2TBDMS,isomer #2 | CCCCCCCC=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C | 2945.4 | Semi standard non polar | 33892256 | [7]-Paradol,2TBDMS,isomer #2 | CCCCCCCC=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C | 2815.3 | 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 - [7]-Paradol GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-5900000000-67fffefecd5d3cc6c3fa | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [7]-Paradol GC-MS (1 TMS) - 70eV, Positive | splash10-0udi-6193000000-b8a83ae6400e2f9b6cd9 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [7]-Paradol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [7]-Paradol 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 - [7]-Paradol 10V, Positive-QTOF | splash10-0006-0190000000-4c2390d881afb215d3a9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [7]-Paradol 20V, Positive-QTOF | splash10-01ox-5940000000-6f797f386a03d7787f11 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [7]-Paradol 40V, Positive-QTOF | splash10-052f-9700000000-e9663551a6a937a81947 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [7]-Paradol 10V, Negative-QTOF | splash10-0006-0090000000-8655cd034df8402dd4d9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [7]-Paradol 20V, Negative-QTOF | splash10-0006-0890000000-937372d63c4376fa53c7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [7]-Paradol 40V, Negative-QTOF | splash10-0zfr-3920000000-57dfd40e13d8019276b0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [7]-Paradol 10V, Positive-QTOF | splash10-002o-0590000000-acd9703ec317bfa3cc0c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [7]-Paradol 20V, Positive-QTOF | splash10-000i-2930000000-3a78548ce6f370995bd9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [7]-Paradol 40V, Positive-QTOF | splash10-0fe0-4900000000-0637fb6d7610b8e8d0d2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [7]-Paradol 10V, Negative-QTOF | splash10-0006-0190000000-3962d2d51ce5fc10e4ef | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [7]-Paradol 20V, Negative-QTOF | splash10-0a4i-1920000000-f6054ac21e52f76c9366 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - [7]-Paradol 40V, Negative-QTOF | splash10-059i-6900000000-d662523caf09ece9ba47 | 2021-09-24 | Wishart 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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Abnormal Concentrations |
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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 | FDB020622 |
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KNApSAcK ID | C00035032 |
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Chemspider ID | 14877720 |
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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 | 13733135 |
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PDB ID | Not Available |
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ChEBI ID | 174779 |
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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 | Not Available |
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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 | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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