| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-27 02:03:59 UTC |
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| Update Date | 2016-11-09 01:22:41 UTC |
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| Accession Number | CHEM042472 |
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| Identification |
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| Common Name | β-nicotinamide D-ribonucleotide |
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| Class | Small Molecule |
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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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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C11H14N2O8P |
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| Average Molecular Mass | 333.213 g/mol |
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| Monoisotopic Mass | 333.049 g/mol |
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| CAS Registry Number | Not Available |
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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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| Traditional Name | 3-carbamoyl-1-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}-1λ⁵-pyridin-1-ylium |
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| SMILES | NC(=O)C1=CC=C[N+](=C1)C1OC(COP([O-])([O-])=O)C(O)C1O |
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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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| Chemical Taxonomy |
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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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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0901000000-adbbd05ffdf3ce2641dc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00xr-2941000000-0790da3a2de3160738cf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004l-9200000000-9e654300941347d9ad3c | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | FDB031299 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Nicotinamide mononucleotide |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 25245788 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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