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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 10:34:33 UTC
Update Date2021-09-24 10:34:33 UTC
HMDB IDHMDB0304540
Secondary Accession NumbersNone
Metabolite Identification
Common Namebeta-D-ribosylnicotinate
Descriptionbeta-D-ribosylnicotinate, also known as β-D-ribosylnicotinic acid, 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). beta-D-ribosylnicotinate has been detected, but not quantified in, several different foods, such as pineapples (Ananas comosus), garden rhubarbs (Rheum rhabarbarum), lupines (Lupinus), chinese cabbages (Brassica rapa), and dandelions (Taraxacum officinale). This could make beta-D-ribosylnicotinate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on beta-D-ribosylnicotinate.
Structure
Thumb
Synonyms
ValueSource
b-D-RibosylnicotinateGenerator
b-D-Ribosylnicotinic acidGenerator
beta-D-Ribosylnicotinic acidGenerator
Β-D-ribosylnicotinateGenerator
Β-D-ribosylnicotinic acidGenerator
Chemical FormulaC11H13NO6
Average Molecular Weight255.226
Monoisotopic Molecular Weight255.074287143
IUPAC Name1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1λ⁵-pyridin-1-ylium-3-carboxylate
Traditional Name1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1λ⁵-pyridin-1-ylium-3-carboxylate
CAS Registry NumberNot Available
SMILES
OCC1OC(C(O)C1O)[N+]1=CC(=CC=C1)C([O-])=O
InChI Identifier
InChI=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
InChI KeyPUEDDPCUCPRQNY-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Alkaloid or derivatives
  • Monosaccharide
  • Pyridine
  • Pyridinium
  • Vinylogous amide
  • Tetrahydrofuran
  • Heteroaromatic compound
  • Secondary alcohol
  • Carboxylic acid salt
  • Organoheterocyclic compound
  • Oxacycle
  • Azacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic salt
  • Organopnictogen compound
  • Organonitrogen compound
  • Alcohol
  • Primary alcohol
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic zwitterion
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-ribosylnicotinate 10V, Positive-QTOFsplash10-0a4r-0190000000-d2c8d9063f8c04f40dc52019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-ribosylnicotinate 20V, Positive-QTOFsplash10-074r-5590000000-99ab096439af24cac2f32019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-ribosylnicotinate 40V, Positive-QTOFsplash10-00di-5900000000-97cc44529e79e67383652019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-ribosylnicotinate 10V, Negative-QTOFsplash10-0udi-0190000000-ea5cd227a732a83266212019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-ribosylnicotinate 20V, Negative-QTOFsplash10-03mi-3960000000-2a60ee87181b6ab56cca2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-ribosylnicotinate 40V, Negative-QTOFsplash10-004i-9400000000-814151e2f79ff458a8312019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB031293
KNApSAcK IDNot Available
Chemspider ID21211066
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25203005
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available