| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-05-07 21:31:19 UTC |
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| Update date | 2019-11-26 03:22:14 UTC |
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| Primary ID | FDB031293 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | β-D-ribosylnicotinate |
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| Description | β-D-ribosylnicotinate belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). β-D-ribosylnicotinate is an extremely weak basic (essentially neutral) compound (based on its pKa). β-D-ribosylnicotinate has been detected, but not quantified in, several different foods, such as common wheats, nuts, chia, annual wild rices, and opium poppies. This could make β-D-ribosylnicotinate a potential biomarker for the consumption of these foods. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Not Available | Not Available |
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| Predicted Properties | |
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| Chemical Formula | C11H13NO6 |
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| IUPAC name | 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1λ⁵-pyridin-1-ylium-3-carboxylate |
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| InChI Identifier | InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2 |
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| InChI Key | PUEDDPCUCPRQNY-UHFFFAOYSA-N |
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| Isomeric SMILES | OCC1OC(C(O)C1O)[N+]1=CC(=CC=C1)C([O-])=O |
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| Average Molecular Weight | 255.226 |
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| Monoisotopic Molecular Weight | 255.074287143 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). |
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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 | Glycosylamines |
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| Alternative Parents | |
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| Substituents | - N-glycosyl compound
- Pentose monosaccharide
- Pyridine carboxylic acid
- Pyridine carboxylic acid or derivatives
- Alkaloid or derivatives
- Monosaccharide
- Pyridine
- Pyridinium
- Vinylogous amide
- Tetrahydrofuran
- Heteroaromatic compound
- Secondary alcohol
- Carboxylic acid salt
- Organoheterocyclic compound
- Oxacycle
- Azacycle
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic salt
- Organopnictogen compound
- Organonitrogen compound
- Alcohol
- Primary alcohol
- Organic nitrogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic zwitterion
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Ontology | No ontology term |
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| Physico-Chemical Properties - Experimental |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Not Available | |
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| Physical Description | Not Available | |
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| Mass Composition | Not Available | |
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| Melting Point | Not Available | |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | Not Available | |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | Not Available |
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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 | splash10-0a4r-0190000000-d2c8d9063f8c04f40dc5 | 2019-02-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-074r-5590000000-99ab096439af24cac2f3 | 2019-02-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-5900000000-97cc44529e79e6738365 | 2019-02-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0190000000-ea5cd227a732a8326621 | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03mi-3960000000-2a60ee87181b6ab56cca | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9400000000-814151e2f79ff458a831 | 2019-02-23 | 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 | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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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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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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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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