| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-05-07 21:31:58 UTC |
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| Update date | 2019-11-26 03:22:14 UTC |
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| Primary ID | FDB031299 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | β-nicotinamide D-ribonucleotide |
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| Description | β-nicotinamide d-ribonucleotide is a member of the class of compounds known as nicotinamide nucleotides. Nicotinamide nucleotides are pyridine nucleotides, in which the pyridine base is nicotinamide or a derivative thereof. β-nicotinamide d-ribonucleotide is soluble (in water) and a moderately acidic compound (based on its pKa). β-nicotinamide d-ribonucleotide can be found in a number of food items such as pepper (c. annuum), common pea, brussel sprouts, and other soy product, which makes β-nicotinamide d-ribonucleotide a potential biomarker for the consumption of these food products. |
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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 | C11H14N2O8P |
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| IUPAC name | 3-carbamoyl-1-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}-1λ⁵-pyridin-1-ylium |
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| InChI Identifier | InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p-1 |
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| InChI Key | DAYLJWODMCOQEW-UHFFFAOYSA-M |
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| Isomeric SMILES | NC(=O)C1=CC=C[N+](=C1)C1OC(COP([O-])([O-])=O)C(O)C1O |
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| Average Molecular Weight | 333.213 |
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| Monoisotopic Molecular Weight | 333.049325997 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as nicotinamide nucleotides. These are pyridine nucleotides, in which the pyridine base is nicotinamide or a derivative thereof. |
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| Kingdom | Organic compounds |
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| Super Class | Nucleosides, nucleotides, and analogues |
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| Class | Pyridine nucleotides |
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| Sub Class | Nicotinamide nucleotides |
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| Direct Parent | Nicotinamide nucleotides |
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| Alternative Parents | |
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| Substituents | - Nicotinamide-nucleotide
- Pentose-5-phosphate
- Pentose phosphate
- Glycosyl compound
- N-glycosyl compound
- Pentose monosaccharide
- Monosaccharide phosphate
- Nicotinamide
- Pyridine carboxylic acid or derivatives
- Monosaccharide
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Alkyl phosphate
- Pyridinium
- Pyridine
- Heteroaromatic compound
- Vinylogous amide
- Tetrahydrofuran
- 1,2-diol
- Carboxamide group
- Secondary alcohol
- Primary carboxylic acid amide
- Azacycle
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Alcohol
- Organic anion
- 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 |
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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, Negative | splash10-03di-0901000000-adbbd05ffdf3ce2641dc | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00xr-2941000000-0790da3a2de3160738cf | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004l-9200000000-9e654300941347d9ad3c | 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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