Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:33 UTC |
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Update date | 2019-11-26 03:13:32 UTC |
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Primary ID | FDB016634 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 4-Hydroxy-3-(2-hydroxyethyl)acetophenone 4-glucoside |
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Description | 4-Hydroxy-3-(2-hydroxyethyl)acetophenone 4-glucoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 4-Hydroxy-3-(2-hydroxyethyl)acetophenone 4-glucoside has been detected, but not quantified in, several different foods, such as herbs and spices, teas (Camellia sinensis), red tea, green tea, and herbal tea. This could make 4-hydroxy-3-(2-hydroxyethyl)acetophenone 4-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Hydroxy-3-(2-hydroxyethyl)acetophenone 4-glucoside. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C16H22O8 |
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IUPAC name | 1-[3-(2-hydroxyethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]ethan-1-one |
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InChI Identifier | InChI=1S/C16H22O8/c1-8(19)9-2-3-11(10(6-9)4-5-17)23-16-15(22)14(21)13(20)12(7-18)24-16/h2-3,6,12-18,20-22H,4-5,7H2,1H3 |
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InChI Key | NHMZPJFIGAJCPH-UHFFFAOYSA-N |
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Isomeric SMILES | CC(=O)C1=CC(CCO)=C(OC2OC(CO)C(O)C(O)C2O)C=C1 |
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Average Molecular Weight | 342.3411 |
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Monoisotopic Molecular Weight | 342.13146768 |
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Classification |
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Description | Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
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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 | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Phenolic glycosides |
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Alternative Parents | |
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Substituents | - Phenolic glycoside
- Alkyl-phenylketone
- Hexose monosaccharide
- O-glycosyl compound
- Acetophenone
- Phenylketone
- Phenoxy compound
- Phenol ether
- Aryl ketone
- Aryl alkyl ketone
- Benzoyl
- Benzenoid
- Oxane
- Monosaccharide
- Monocyclic benzene moiety
- Secondary alcohol
- Ketone
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Primary alcohol
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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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 | 4-Hydroxy-3-(2-hydroxyethyl)acetophenone 4-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-076r-8459000000-2fddd0b7bce63d804e6f | Spectrum | Predicted GC-MS | 4-Hydroxy-3-(2-hydroxyethyl)acetophenone 4-glucoside, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-014i-1152039000-860c81416465cca86da2 | Spectrum | Predicted GC-MS | 4-Hydroxy-3-(2-hydroxyethyl)acetophenone 4-glucoside, 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 | splash10-01u3-0907000000-c1bc4bc819bd34ad1a1b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-1901000000-3d86d96db42530005a57 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-1900000000-7d79ca3f796a7a0a67c0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01r6-0629000000-38e45ce8f3e099f40cf2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01ta-0912000000-23eb1309a2431eecd903 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01tj-2900000000-429e17e14df550baabb9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0019000000-469907eea084c41d121f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-02iy-2934000000-d9c814cc2ba0c89948c8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01rb-2910000000-448deb3929cf1f9c2796 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052f-1619000000-4047850e2247fb8f5828 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052e-1935000000-d56c8e3dc73d8c2d1d6c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-3950000000-1ed1c609f7516249c9d9 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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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 | HMDB37552 |
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CRC / DFC (Dictionary of Food Compounds) ID | KQY09-K:KRY41-V |
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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 | Not Available |
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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 | Not Available |
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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 | |
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