β-nicotinate D-ribonucleotide (PAMDB110116)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110116
Identification
Name: β-nicotinate D-ribonucleotide
Description:A D-ribonucleotide having nicotinic acid as the nucleobase.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • nicotinate dinucleotide
  • β-nicotinate-D-nucleotide
  • NaMN
  • nicotinic acid nucleotide
  • nicotinic acid mononucleotide
  • nicotinic acid ribonucleotide
  • nicotinate-D-ribonucleotide
  • nicotinate ribonucleotide
  • nicotinate nucleotide
  • deamido-nicotinamide mononucleotide
  • deamido-NMN
  • nicotinate D-ribonucleotide
  • nicotinate mononucleotide
Chemical Formula: C11H12NO9P
Average Molecular Weight: 333.19
Monoisotopic Molecular Weight: 336.0484425956
InChI Key: JOUIQRNQJGXQDC-ZYUZMQFOSA-L
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-2/t7-,8-,9-,10-/m1/s1
CAS number: 321-02-8
IUPAC Name:3-carboxy-1-(5-O-phosphono-β-D-ribofuranosyl)pyridinium
Traditional IUPAC Name: 3-carboxy-1-[(2R,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2,3-dihydro-1???pyridin-1-ylium
SMILES:C(OP([O-])(=O)[O-])C1(C(O)C(O)C(O1)[N+]2(C=CC=C(C(=O)[O-])C=2))
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.
Kingdom Chemical entities
Super ClassOrganic compounds
Class Organic oxygen compounds
Sub ClassOrganooxygen compounds
Direct Parent Pentose phosphates
Alternative Parents
Substituents
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • Monosaccharide phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Oxolane
  • 1,2-diol
  • Secondary alcohol
  • Propargyl-type 1,3-dipolar organic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Carbonyl group
  • Organic zwitterion
  • Organonitrogen compound
  • Organic oxide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular Framework Aliphatic heteromonocyclic compounds
External Descriptors Not Available
Physical Properties
State: Solid
Charge:+1
Melting point: Not Available
Experimental Properties:
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility9.83 mg/mLALOGPS
logP0.18ALOGPS
logP-5.5ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)1.21ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area159.59 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity80.91 m3·mol-1ChemAxon
Polarizability28.69 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
β-nicotinate D-ribonucleotide + Water → β-D-ribosylnicotinate + phosphate
Pathways:
  • Nicotinate and Nicotinamide Metabolism pae00760
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Download (PDF)
External Links:
ResourceLink
CAS321-02-8
ChEBI7561
HMDBHMDB01132
IAF126037018
KEGGC01185
MetaboLightsMTBLC57502
PubChem25245903