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Record Information
Version	2.0
Creation Date	2015-09-08 17:49:52 -0600
Update Date	2015-09-14 16:46:19 -0600
Secondary Accession Numbers	ECMDB24173
Identification
Name:	nicotinate beta-D-ribonucleotide
Description	Nicotinate beta-d-ribonucleotide is part of the Cofactor biosynthesis, and Nicotinate and nicotinamide metabolism pathways. It is a substrate for: Nicotinamide riboside kinase 1, and Nicotinamide riboside kinase 2.
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xaab5da88> Close
Synonyms:	Nicotinate b-D-ribonucleotide Nicotinate β-D-ribonucleotide Nicotinic acid b-D-ribonucleotide Nicotinic acid beta-D-ribonucleotide Nicotinic acid β-D-ribonucleotide
Chemical Formula:	C11H15NO9P
Weight:	Average: 336.212 Monoisotopic: 336.047894485
InChI Key:	JOUIQRNQJGXQDC-XKNYDFJKSA-O
InChI:	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+1/t7-,8-,9-,10-/m0/s1
CAS number:	Not Available
IUPAC Name:	3-carboxy-1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1λ⁵-pyridin-1-ylium
Traditional IUPAC Name:	3-carboxy-1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1λ⁵-pyridin-1-ylium
SMILES:	[H][C@@]1(COP(O)(O)=O)O[C@]([H])([N+]2=CC=CC(=C2)C(O)=O)[C@@]([H])(O)[C@@]1([H])O
Chemical Taxonomy
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.
Kingdom	Organic compounds
Super Class	Nucleosides, nucleotides, and analogues
Class	Pyridine nucleotides
Sub Class	Nicotinic acid nucleotides
Direct Parent	Nicotinic acid nucleotides
Alternative Parents	Pentose phosphates Glycosylamines Monosaccharide phosphates Pyridinecarboxylic acids Monoalkyl phosphates Pyridinium derivatives Vinylogous amides Heteroaromatic compounds Oxolanes Secondary alcohols 1,2-diols Carboxylic acids Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organic cations
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 Monoalkyl phosphate Monosaccharide Organic phosphoric acid derivative Phosphoric acid ester Pyridine Pyridinium Alkyl phosphate Vinylogous amide Oxolane Heteroaromatic compound Secondary alcohol 1,2-diol Organoheterocyclic compound Carboxylic acid Carboxylic acid derivative Azacycle Oxacycle Organic nitrogen compound Organic oxide Organic oxygen compound Hydrocarbon derivative Alcohol Organonitrogen compound Organooxygen compound Organic cation Aromatic heteromonocyclic compound
Molecular Framework	Aromatic heteromonocyclic compounds
External Descriptors	Not Available
Physical Properties
State:	Not Available
Charge:	-2
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 1.71 g/L ALOGPS logP -0.99 ALOGPS logP -5.4 ChemAxon logS -2.3 ALOGPS pKa (Strongest Acidic) 1.2 ChemAxon pKa (Strongest Basic) -3.7 ChemAxon Physiological Charge -2 ChemAxon Hydrogen Acceptor Count 8 ChemAxon Hydrogen Donor Count 5 ChemAxon Polar Surface Area 157.63 Ų ChemAxon Rotatable Bond Count 5 ChemAxon Refractivity 69.89 m³·mol⁻¹ ChemAxon Polarizability 28.83 ų ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-000i-1009000000-45cf3b60c4f54fab805e View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-002b-5239000000-06c5c860a7418e0c306a View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0007-9500000000-2d068257825e57281eff View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-000i-1009000000-bb857f4753a96da6b07b View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-002b-9001000000-ca67d776dd7d3f5d4650 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-004i-9000000000-a2c73ccedfb0ecef8b8c View in MoNA
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID Not Available HMDB ID Not Available Pubchem Compound ID 91746275 Kegg ID Not Available ChemSpider ID Not Available Wikipedia ID Not Available BioCyc ID Not Available