Structural search and advanced query search is temporarily unavailable. We are working to fix this issue. Thank you for your support and patience.


Record Information
Version2.0
Creation Date2015-09-08 17:49:52 -0600
Update Date2015-09-14 16:46:19 -0600
Secondary Accession Numbers
  • ECMDB24173
Identification
Name:nicotinate beta-D-ribonucleotide
DescriptionNicotinate 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
Thumb
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.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPyridine nucleotides
Sub ClassNicotinic acid nucleotides
Direct ParentNicotinic acid nucleotides
Alternative Parents
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 FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
State:Not Available
Charge:-2
Melting point:Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility1.71 g/LALOGPS
logP-0.99ALOGPS
logP-5.4ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)1.2ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area157.63 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity69.89 m³·mol⁻¹ChemAxon
Polarizability28.83 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Cytoplasm
Reactions:
SMPDB Pathways:Not Available
KEGG Pathways:Not Available
EcoCyc Pathways:Not Available
Concentrations
Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1009000000-45cf3b60c4f54fab805eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-5239000000-06c5c860a7418e0c306aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-9500000000-2d068257825e57281effView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1009000000-bb857f4753a96da6b07bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-9001000000-ca67d776dd7d3f5d4650View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-a2c73ccedfb0ecef8b8cView in MoNA
References
References:Not Available
Synthesis Reference:Not Available
Material Safety Data Sheet (MSDS)Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDNot Available
Pubchem Compound ID91746275
Kegg IDNot Available
ChemSpider IDNot Available
Wikipedia IDNot Available
BioCyc IDNot Available