Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 01:04:15 UTC |
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Update Date | 2021-09-26 22:57:51 UTC |
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HMDB ID | HMDB0247918 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Acetovanillone |
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Description | Acetovanillone, also known as acetoguaiacon or apocynine, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Acetovanillone is a faint, sweet, and vanillin tasting compound. Acetovanillone is found, on average, in the highest concentration within white wine. Acetovanillone has also been detected, but not quantified in, a few different foods, such as asparagus (Asparagus officinalis), corns (Zea mays), and garden onions (Allium cepa). This could make acetovanillone a potential biomarker for the consumption of these foods. Acetovanillone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on Acetovanillone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Acetovanillone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Acetovanillone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3 |
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Synonyms | Value | Source |
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1-(4-Hydroxy-3-methoxyphenyl)ethanone | ChEBI | 4'-Hydroxy-3'-methoxyacetophenone | ChEBI | 4-Acetyl-2-methoxyphenol | ChEBI | 4-Hydroxy-3-methoxyphenyl methyl ketone | ChEBI | Acetoguaiacon | ChEBI | Acetoguaiacone | ChEBI | 4-Hydroxy-3-methoxyacetophenone | HMDB | Apocynine | HMDB | Apocynin | HMDB | 2-Methoxy-4-acetylphenol | HMDB | 3-Methoxy-4-hydroxyphenylethanone | HMDB | 3'-Methoxy-4'-hydroxyacetophenone | HMDB | 3’-methoxy-4’-hydroxyacetophenone | HMDB | 4-Acetylguaiacol | HMDB | 4’-hydroxy-3’-methoxyacetophenone | HMDB | Acetoguaiacol | HMDB | Acetoguaicone | HMDB | Acetovanillone | ChEBI |
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Chemical Formula | C9H10O3 |
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Average Molecular Weight | 166.1739 |
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Monoisotopic Molecular Weight | 166.062994186 |
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IUPAC Name | 1-(4-hydroxy-3-methoxyphenyl)ethan-1-one |
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Traditional Name | apocynin |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC=C1O)C(C)=O |
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InChI Identifier | InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3 |
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InChI Key | DFYRUELUNQRZTB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Alkyl-phenylketones |
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Alternative Parents | |
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Substituents | - Alkyl-phenylketone
- Methoxyphenol
- Acetophenone
- Phenoxy compound
- Methoxybenzene
- Aryl alkyl ketone
- Anisole
- Phenol ether
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Ether
- Organic oxide
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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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 | Property | Value | Reference |
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Melting Point | Not Available | 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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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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 - Acetovanillone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0fk9-2900000000-c2b9fc9aff1c67a83c67 | 2016-09-22 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Acetovanillone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Acetovanillone GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Acetovanillone GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-0udi-4900000000-17a85dc123d088c3aa49 | 2015-03-01 | Not Available | 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 - Acetovanillone 10V, Positive-QTOF | splash10-014i-0900000000-498ed957aa15729fb0a4 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetovanillone 20V, Positive-QTOF | splash10-014i-0900000000-c1c53a9c0ce83907c31f | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetovanillone 40V, Positive-QTOF | splash10-0f6t-4900000000-9523f4aee91ded7398fa | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetovanillone 10V, Negative-QTOF | splash10-014i-0900000000-dd966d68c334c4588c5a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetovanillone 20V, Negative-QTOF | splash10-014i-0900000000-f50acbb85458094718fb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetovanillone 40V, Negative-QTOF | splash10-05mn-5900000000-38c38f7aec7f03fc4aa6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetovanillone 10V, Negative-QTOF | splash10-014i-0900000000-5dea0e2df5cd18252bf0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetovanillone 20V, Negative-QTOF | splash10-066s-0900000000-4aa899ac7457495c236b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetovanillone 40V, Negative-QTOF | splash10-0006-9200000000-488dceb176525121ae13 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetovanillone 10V, Positive-QTOF | splash10-0006-9300000000-a7b7fde927bc2ff25c6e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetovanillone 20V, Positive-QTOF | splash10-0006-9100000000-fa257fa9b73b26e921ad | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetovanillone 40V, Positive-QTOF | splash10-002f-9000000000-9160fcb70adace18630c | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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