Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:29 UTC |
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Update date | 2019-11-26 03:04:36 UTC |
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Primary ID | FDB011138 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Methyl salicylate glucoside |
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Description | 2-Methoxycarbonylphenyl beta-D-glucopyranoside 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. 2-Methoxycarbonylphenyl beta-D-glucopyranoside has been detected, but not quantified in, fruits. This could make 2-methoxycarbonylphenyl beta-D-glucopyranoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methoxycarbonylphenyl beta-D-glucopyranoside. |
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CAS Number | 10019-60-0 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C14H18O8 |
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IUPAC name | methyl 2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate |
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InChI Identifier | InChI=1S/C14H18O8/c1-20-13(19)7-4-2-3-5-8(7)21-14-12(18)11(17)10(16)9(6-15)22-14/h2-5,9-12,14-18H,6H2,1H3 |
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InChI Key | ONKIQNFPVXNOBV-UHFFFAOYSA-N |
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Isomeric SMILES | COC(=O)C1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O |
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Average Molecular Weight | 314.2879 |
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Monoisotopic Molecular Weight | 314.100167552 |
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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
- Hexose monosaccharide
- O-glycosyl compound
- Benzoate ester
- Benzoic acid or derivatives
- Phenoxy compound
- Benzoyl
- Phenol ether
- Sugar acid
- Monocyclic benzene moiety
- Monosaccharide
- Benzenoid
- Oxane
- Methyl ester
- Carboxylic acid ester
- Secondary alcohol
- Acetal
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Carboxylic acid derivative
- Oxacycle
- Polyol
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- 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 | Methyl salicylate glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-05aj-7490000000-368d9dc53a29ebf6084b | Spectrum | Predicted GC-MS | Methyl salicylate glucoside, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000i-1111190000-8ebbef5658cc33487510 | Spectrum | Predicted GC-MS | Methyl salicylate 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 | splash10-0uxr-0943000000-e22d026994667a8a9f29 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-1900000000-341f12d1379edcc03913 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ukc-5900000000-b0522226b19d955ab034 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0ik9-1938000000-461b65c4dd3aab3ffb06 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-1920000000-11414cd660247fcec596 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f6x-9600000000-b6c71ee54efcfc24bb83 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0709000000-bee41c3ea1cbfdd1366f | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9621000000-62160391fde1c9a7e125 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9200000000-9f872b24f82d257c2960 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0g5a-0922000000-1945af74c71096af8ba9 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0g4j-1940000000-032a0e0adffcbdf3f8ed | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006t-7910000000-14654ecf657889289e62 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 3606818 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 4405844 |
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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 | HMDB33137 |
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CRC / DFC (Dictionary of Food Compounds) ID | HHB30-H:FZY18-U |
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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 | BLP36-T:FZY18-U |
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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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