Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:15:01 UTC |
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Update date | 2019-11-26 03:18:55 UTC |
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Primary ID | FDB020433 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | [8]-Paradol |
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Description | [8]-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. [8]-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 [8]-paradol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on [8]-Paradol. |
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CAS Number | 27113-23-1 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C19H30O3 |
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IUPAC name | 1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one |
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InChI Identifier | InChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h12,14-15,21H,3-11,13H2,1-2H3 |
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InChI Key | TYQRTQZWHUXDLG-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCCCCCC(=O)CCC1=CC(OC)=C(O)C=C1 |
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Average Molecular Weight | 306.4397 |
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Monoisotopic Molecular Weight | 306.219494826 |
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Classification |
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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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Disposition | Route of exposure: Biological location: Source: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | [8]-Paradol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004i-4900000000-5962582b44b86b9e3cd4 | Spectrum | Predicted GC-MS | [8]-Paradol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0w29-6295000000-d92cdf157316c2285a5f | Spectrum | Predicted GC-MS | [8]-Paradol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | [8]-Paradol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0229000000-0c4b18d8c97b3aea2cf8 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0570-2921000000-302d1c481808f9c2c486 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9710000000-8226556cd6f99e5e6326 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0009000000-6654d117d8007a52fe74 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0935000000-49fa5a9e1f5c6d247971 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-3910000000-78c6083931edb777fa34 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0109000000-2e07afee1bc2ac91cdef | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-066r-2902000000-c5b1906129ce1a75ca39 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-06y9-4910000000-1fef5c35755efcde9fe0 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052r-0958000000-563d29231ac1a6f75b7c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0931000000-0fb3eb50d6bdf88616fe | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fe0-4900000000-0157e4c9c478a3810e05 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 185387 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 213821 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB40640 |
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CRC / DFC (Dictionary of Food Compounds) ID | HBF68-C:MSL39-Q |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | C00035450 |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | MSL38-P:MSL39-Q |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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