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Showing Compound Nicotinate D-ribonucleoside (FDB024094)

Record Information
Version1.0
Creation date2011-09-21 00:39:49 UTC
Update date2015-07-21 06:58:00 UTC
Primary IDFDB024094
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameNicotinate D-ribonucleoside
DescriptionNicotinate D-ribonucleoside, also known as nicotinic acid riboside or beta-D-ribosylnicotinate, belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). Nicotinate D-ribonucleoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Nicotinate D-ribonucleoside exists in all living species, ranging from bacteria to humans.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Nicotinic acid ribosideChEBI
beta-D-RibosylnicotinateKegg
Nicotinate ribosideGenerator
b-D-RibosylnicotinateGenerator
b-D-Ribosylnicotinic acidGenerator
beta-D-Ribosylnicotinic acidGenerator
Β-D-ribosylnicotinateGenerator
Β-D-ribosylnicotinic acidGenerator
Nicotinic acid D-ribonucleosideGenerator
D-RibosylnicotinateHMDB
Nicotinic acid riboseHMDB
RibosylnicotinateHMDB
Nicotinate ribonucleosideHMDB
Nicotinate riboseHMDB
Nicotinic acid ribonucleosideHMDB
3-Carboxy-1-beta-D-ribofuranosylpyridiniumHMDB
3-Carboxy-1-β-D-ribofuranosylpyridiniumHMDB
Nicotinic ribosideHMDB
D-ribosylnicotinatehmdb
nicotinic acid ribosehmdb
nicotinic acid ribosidehmdb
ribosylnicotinatehmdb
Predicted Properties
PropertyValueSource
Water Solubility5.34 g/LALOGPS
logP-1.9ALOGPS
logP-5.3ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)2.76ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area111.1 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity59.01 m³·mol⁻¹ChemAxon
Polarizability24.21 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H14NO6
IUPAC name3-carboxy-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1lambda5-pyridin-1-ylium
InChI IdentifierInChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/p+1/t7-,8-,9-,10-/m1/s1
InChI KeyPUEDDPCUCPRQNY-ZYUZMQFOSA-O
Isomeric SMILESOC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[N+]1=CC(=CC=C1)C(O)=O
Average Molecular Weight256.232
Monoisotopic Molecular Weight256.082112185
Classification
Description Belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentGlycosylamines
Alternative Parents
Substituents
  • N-glycosyl compound
  • Pentose monosaccharide
  • Pyridine carboxylic acid
  • Pyridine carboxylic acid or derivatives
  • Monosaccharide
  • Pyridine
  • Pyridinium
  • Vinylogous amide
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Secondary alcohol
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Oxacycle
  • Azacycle
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organonitrogen compound
  • Alcohol
  • Primary alcohol
  • Organic nitrogen compound
  • Organic cation
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSNicotinate D-ribonucleoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-009f-9640000000-9ecd90015c00728b3b07Spectrum
Predicted GC-MSNicotinate D-ribonucleoside, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fa9-9442740000-0573803f81575b22f5c8Spectrum
Predicted GC-MSNicotinate D-ribonucleoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSNicotinate D-ribonucleoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0190000000-c2d0a64c0eb3d4ae2bfa2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0490000000-bb44dd196c6e9a647df72016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zgu-9600000000-d17b549da8f5e8b2dd2b2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-384ec325284b36db888b2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-2190000000-5ab972cf9d81893b83882016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9510000000-8e2f234fa7933273a7142016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-06e9-1950000000-ae12a3b253bcd6d48ccc2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9510000000-cb2cf76989881501793c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9100000000-9d7edc1ec5f0c17e57112021-09-23View Spectrum
NMRNot Available
ChemSpider ID141636
ChEMBL IDCHEMBL396943
KEGG Compound IDC05841
Pubchem Compound ID161234
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB06809
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID46613
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Purine nucleoside phosphorylasePNPP00491
Cytosolic 5'-nucleotidase 3NT5C3Q9H0P0
Pathways
NameSMPDB LinkKEGG Link
Nicotinate and Nicotinamide MetabolismSMP00048 map00760
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference