β-nicotinamide D-ribonucleotide (CHEM042472)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 02:03:59 UTC
Update Date2016-11-09 01:22:41 UTC
Accession NumberCHEM042472
Identification
Common Nameβ-nicotinamide D-ribonucleotide
ClassSmall Molecule
Descriptionβ-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.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC11H14N2O8P
Average Molecular Mass333.213 g/mol
Monoisotopic Mass333.049 g/mol
CAS Registry NumberNot Available
IUPAC Name3-carbamoyl-1-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}-1λ⁵-pyridin-1-ylium
Traditional Name3-carbamoyl-1-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}-1λ⁵-pyridin-1-ylium
SMILESNC(=O)C1=CC=C[N+](=C1)C1OC(COP([O-])([O-])=O)C(O)C1O
InChI IdentifierInChI=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
InChI KeyDAYLJWODMCOQEW-UHFFFAOYSA-M
Chemical Taxonomy
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.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPyridine nucleotides
Sub ClassNicotinamide nucleotides
Direct ParentNicotinamide nucleotides
Alternative Parents
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
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 Solubility10.6 g/LALOGPS
logP-1.5ALOGPS
logP-6.2ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)1.21ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area169.08 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity69.46 m³·mol⁻¹ChemAxon
Polarizability29.08 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0901000000-adbbd05ffdf3ce2641dcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xr-2941000000-0790da3a2de3160738cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-9200000000-9e654300941347d9ad3cSpectrum
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 IDNot Available
FooDB IDFDB031299
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNicotinamide mononucleotide
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID25245788
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available