β-nicotinate D-ribonucleotide (CHEM042473)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 02:04:00 UTC
Update Date2016-11-09 01:22:41 UTC
Accession NumberCHEM042473
Identification
Common Nameβ-nicotinate D-ribonucleotide
ClassSmall Molecule
Descriptionbeta-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.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
b-Nicotinate D-ribonucleotideGenerator
b-Nicotinic acid D-ribonucleotideGenerator
beta-Nicotinic acid D-ribonucleotideGenerator
Β-nicotinate D-ribonucleotideGenerator
Β-nicotinic acid D-ribonucleotideGenerator
Chemical FormulaC11H12NO9P
Average Molecular Mass333.190 g/mol
Monoisotopic Mass333.026 g/mol
CAS Registry NumberNot Available
IUPAC Name1-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}-1λ⁵-pyridin-1-ylium-3-carboxylate
Traditional Name1-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}-1λ⁵-pyridin-1-ylium-3-carboxylate
SMILESOC1C(O)C(OC1COP([O-])([O-])=O)[N+]1=CC(=CC=C1)C([O-])=O
InChI IdentifierInChI=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
InChI KeyJOUIQRNQJGXQDC-UHFFFAOYSA-L
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
  • 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
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility12.7 g/LALOGPS
logP-1.2ALOGPS
logP-5.4ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)1.2ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area166.12 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity78.48 m³·mol⁻¹ChemAxon
Polarizability28.24 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0304543
FooDB IDFDB031300
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID24785392
ChEBI IDNot Available
PubChem Compound ID25245903
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available