| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-27 02:04:00 UTC |
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| Update Date | 2016-11-09 01:22:41 UTC |
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| Accession Number | CHEM042473 |
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| Identification |
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| Common Name | β-nicotinate D-ribonucleotide |
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| Class | Small Molecule |
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| Description | beta-nicotinate d-ribonucleotide is a member of the class of compounds known as nicotinic acid nucleotides. Nicotinic acid nucleotides are pyridine nucleotides, in which the pyridine base is nicotinic acid or a derivative thereof. beta-nicotinate d-ribonucleotide is soluble (in water) and a moderately acidic compound (based on its pKa). beta-nicotinate d-ribonucleotide can be found in a number of food items such as asian pear, common verbena, small-leaf linden, and pepper (spice), which makes beta-nicotinate 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 | | Value | Source |
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| b-Nicotinate D-ribonucleotide | Generator | | b-Nicotinic acid D-ribonucleotide | Generator | | beta-Nicotinic acid D-ribonucleotide | Generator | | Β-nicotinate D-ribonucleotide | Generator | | Β-nicotinic acid D-ribonucleotide | Generator |
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| Chemical Formula | C11H12NO9P |
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| Average Molecular Mass | 333.190 g/mol |
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| Monoisotopic Mass | 333.026 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 1-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}-1λ⁵-pyridin-1-ylium-3-carboxylate |
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| Traditional Name | 1-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}-1λ⁵-pyridin-1-ylium-3-carboxylate |
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| SMILES | OC1C(O)C(OC1COP([O-])([O-])=O)[N+]1=CC(=CC=C1)C([O-])=O |
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| InChI Identifier | InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p-2 |
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| InChI Key | JOUIQRNQJGXQDC-UHFFFAOYSA-L |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as nicotinic acid nucleotides. These are pyridine nucleotides, in which the pyridine base is nicotinic acid 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 | Nicotinic acid nucleotides |
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| Direct Parent | Nicotinic acid nucleotides |
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| Alternative Parents | |
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| Substituents | - Nicotinic-acid-nucleotide
- Pentose phosphate
- Pentose-5-phosphate
- Glycosyl compound
- N-glycosyl compound
- Monosaccharide phosphate
- Pentose monosaccharide
- Pyridine carboxylic acid
- Pyridine carboxylic acid or derivatives
- Alkaloid or derivatives
- Monosaccharide
- Organic phosphoric acid derivative
- Alkyl phosphate
- Pyridinium
- Pyridine
- Phosphoric acid ester
- Vinylogous amide
- Tetrahydrofuran
- Heteroaromatic compound
- Carboxylic acid salt
- Secondary alcohol
- 1,2-diol
- Organoheterocyclic compound
- Azacycle
- Carboxylic acid
- Oxacycle
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organic salt
- Alcohol
- Organic oxide
- Organopnictogen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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 | Not Available |
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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 | HMDB0304543 |
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| FooDB ID | FDB031300 |
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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 | Not Available |
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| Chemspider ID | 24785392 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 25245903 |
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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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