Back to Compounds

Showing Compound Nicotinic acid mononucleotide (FDB022444)

Record Information
Version1.0
Creation date2011-09-21 00:14:05 UTC
Update date2015-07-21 06:57:12 UTC
Primary IDFDB022444
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameNicotinic acid mononucleotide
DescriptionNicotinic acid mononucleotide is an intermediate in the metabolism of Nicotinate and nicotinamide. It is a substrate for Ectonucleotide pyrophosphatase/phosphodiesterase 2, Ectonucleotide pyrophosphatase/phosphodiesterase 1, Nicotinamide mononucleotide adenylyltransferase 3, Cytosolic 5'-nucleotidase IA, Cytosolic 5'-nucleotidase IB, Nicotinate-nucleotide pyrophosphorylase, 5'(3')-deoxyribonucleotidase (cytosolic type), Cytosolic purine 5'-nucleotidase, Nicotinamide mononucleotide adenylyltransferase 2, Ectonucleotide pyrophosphatase/phosphodiesterase 3, 5'-nucleotidase, 5'(3')-deoxyribonucleotidase (mitochondrial) and Nicotinamide mononucleotide adenylyltransferase 1. [HMDB]
CAS Number321-02-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Nicotinate mononucleotideGenerator
3-Carboxy-1-(5-O-phosphono-b-D-ribofuranosyl)-pyridinium inner saltHMDB
3-Carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)-pyridinium inner saltHMDB
3-Carboxy-1-(5-O-phosphono-beta-delta-ribofuranosyl)-pyridinium inner saltHMDB
3-Carboxy-1-beta-D-ribofuranosylpyridinium hydroxide 5'-phosphate inner saltHMDB
3-Carboxy-1-beta-delta-ribofuranosylpyridinium hydroxide 5'-phosphate inner saltHMDB
3-Pyridinecarboxylic acid mononucleotideHMDB
beta-Nicotinate D-ribonucleotideHMDB
beta-Nicotinic acid mononucleotideHMDB
Deamido nicotinamide ribonucleotideHMDB
Deamido-nicotinamide mononucleotideHMDB
Deamido-NMNHMDB
NaMNHMDB
Nicotinate D-ribonucleosideHMDB
Nicotinate D-ribonucleotideHMDB
Nicotinate nucleotideHMDB
Nicotinate ribonucleotideHMDB
Nicotinate-D-ribonucleotideHMDB
Nicotinate-delta-ribonucleotideHMDB
Nicotinic acid ribonucleotideHMDB
Nicotinic acid ribotideHMDB
Nicotinic mononucleotideHMDB
3-Carboxy-1-(5-O-ONO-b-D-ribofuranosyl)-pyridinium inner saltHMDB
3-Carboxy-1-(5-O-ONO-beta-D-ribofuranosyl)-pyridinium inner saltHMDB
3-Carboxy-1-(5-O-ONO-beta-delta-ribofuranosyl)-pyridinium inner saltHMDB
3-Carboxy-1-beta-D-ribofuranosylpyridinium hydroxide 5'-ate inner saltHMDB
3-Carboxy-1-beta-delta-ribofuranosylpyridinium hydroxide 5'-ate inner saltHMDB
Beta-nicotinate D-ribonucleotidehmdb
deamido-nicotinamide mononucleotidehmdb
nicotinate nucleotidehmdb
nicotinate ribonucleotidehmdb
nicotinate-D-ribonucleotidehmdb
nicotinate-delta-ribonucleotidehmdb
Nicotinic acid mononucleotidehmdb
Predicted Properties
PropertyValueSource
Water Solubility9.83 g/LALOGPS
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 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity80.91 m³·mol⁻¹ChemAxon
Polarizability28.69 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H16NO9P
IUPAC name3-carboxy-1-[(2R,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2,3-dihydro-1λ⁵-pyridin-1-ylium
InChI IdentifierInChI=1S/C11H16NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-3,6-10,13-14H,4-5H2,(H2-,15,16,17,18,19)/t6?,7-,8-,9-,10-/m1/s1
InChI KeyOGCWVIVNTBZPBW-BHRXDNSCSA-N
Isomeric SMILESO[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)([O-])=O)[N+]1=CC=CC(C1)C(O)=O
Average Molecular Weight337.2198
Monoisotopic Molecular Weight337.056267627
Classification
DescriptionThis compound belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPentose 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
  • Tetrahydrofuran
  • 1,2-diol
  • Secondary alcohol
  • Organic 1,3-dipolar compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Oxacycle
  • Organoheterocyclic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carbonyl group
  • Organic oxide
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic zwitterion
  • Alcohol
  • Organic nitrogen compound
  • Organopnictogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
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-MSNicotinic acid mononucleotide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052b-9722000000-018e28ddf721d5b8f3e5Spectrum
Predicted GC-MSNicotinic acid mononucleotide, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000b-9321450000-a1a581b1c0db3e8a82f0Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1109000000-853a042b1707a4c365572016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-7539000000-e8df8c1fb65e397a534d2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002e-8910000000-7666464d7f3cabd489732016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1109000000-924b50297114d22949c42016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001j-9101000000-5bedd125bd4b3f9df5ae2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0032-9000000000-78cf9bb7de438a8e59792016-09-12View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC01185
Pubchem Compound ID53477721
Pubchem Substance IDNot Available
ChEBI ID15763
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01132
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID37018
KNApSAcK IDNot Available
HET ID1L4F
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
Cytosolic 5'-nucleotidase 3NT5C3Q9H0P0
Pathways
NameSMPDB LinkKEGG Link
Nicotinate and Nicotinamide MetabolismSMP00048 map00760
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference