Back to Compounds

Showing Compound Nicotinuric acid (FDB023135)

Record Information
Version1.0
Creation date2011-09-21 00:25:11 UTC
Update date2015-10-09 22:31:25 UTC
Primary IDFDB023135
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameNicotinuric acid
DescriptionNicotinuric acid is an acyl glycine. Acyl glycines are normally minor metabolites of fatty acids. However, the excretion of certain acyl glycines is increased in several inborn errors of metabolism. In certain cases the measurement of these metabolites in body fluids can be used to diagnose disorders associated with mitochondrial fatty acid beta-oxidation. Acyl glycines are produced through the action of glycine N-acyltransferase (EC 2.3.1.13) which is an enzyme that catalyzes the chemical reaction: acyl-CoA + glycine < -- > CoA + N-acylglycine Nicotinuric acid is the major detoxification product of nicotinic acid. It may serve as a simple quantitative index of hepatic biotransformation of nicotinic acid.(PMID: 3243933) [HMDB]
CAS Number583-08-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
N-(Pyridin-3-ylcarbonyl)glycineChEBI
N-NicotinylglycineChEBI
NicotinoylglycineChEBI
NicotinurateChEBI
NicotinylglycineChEBI
NicotinateGenerator
Nicotinic acidGenerator
N-(3-Pyridinylcarbonyl)-(9ci)-glycineHMDB
N-(3-Pyridinylcarbonyl)-glycineHMDB
N-Nicotinoyl-(8ci)-glycineHMDB
N-Nicotinoyl-glycineHMDB
N-NicotinurateHMDB
N-Nicotinuric acidHMDB
Nicotinoyl-glycineHMDB
Nicotinuric acid, monosodium saltHMDB
Nicotinuric acidChEBI
N-(3-pyridinylcarbonyl)-(9CI)-glycinehmdb
N-(3-pyridinylcarbonyl)-glycinehmdb
N-nicotinoyl-(8CI)-Glycinehmdb
N-nicotinoyl-Glycinehmdb
Predicted Properties
PropertyValueSource
Water Solubility4.49 g/LALOGPS
logP-0.23ALOGPS
logP-1.5ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)2.94ChemAxon
pKa (Strongest Basic)3.73ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area79.29 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity43.96 m³·mol⁻¹ChemAxon
Polarizability16.93 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H8N2O3
IUPAC name2-[(pyridin-3-yl)formamido]acetic acid
InChI IdentifierInChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
InChI KeyZBSGKPYXQINNGF-UHFFFAOYSA-N
Isomeric SMILESOC(=O)CNC(=O)C1=CN=CC=C1
Average Molecular Weight180.1607
Monoisotopic Molecular Weight180.053492132
Classification
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • Nicotinamide
  • Pyridine
  • Heteroaromatic compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Azacycle
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Physico-Chemical Properties - Experimental
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
GC-MSNicotinuric acid, 2 TMS, GC-MS Spectrumsplash10-0a4i-3950000000-4ea0184fb844e85c5f60Spectrum
GC-MSNicotinuric acid, non-derivatized, GC-MS Spectrumsplash10-0a4i-3950000000-4ea0184fb844e85c5f60Spectrum
GC-MSNicotinuric acid, non-derivatized, GC-MS Spectrumsplash10-0a4i-0930000000-19848b215ab8a91b37d6Spectrum
GC-MSNicotinuric acid, non-derivatized, GC-MS Spectrumsplash10-0a4i-0920000000-e5bc4a37c92cbe93c926Spectrum
Predicted GC-MSNicotinuric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-2900000000-27b6ba467f5df3c90772Spectrum
Predicted GC-MSNicotinuric acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052r-6900000000-cbc193435481d138180aSpectrum
Predicted GC-MSNicotinuric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSNicotinuric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-001r-0900000000-28e9d6d719938b6ef2a02012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0550-4900000000-4b12baba3c8ed421aab42012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-004i-9000000000-ca65b11ed6964f642d972012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-001r-0900000000-2ea65649864830c4592d2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-c350dfa18b26e812ddf62021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-92176234045453c39e182021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-004i-9400000000-2b06c9e150d173834b2b2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-055r-5900000000-cbb63a133a2eca67da762021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-001r-0900000000-a2d292d8b97e3068c1ca2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-001r-0900000000-01757174ec4bbbfe91872021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-001i-0900000000-e7ce537e2a3e5805fada2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-004r-7900000000-974123ca1d682fc003222021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-004cb59bf827d018b54c2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-000i-0900000000-77b3ad5bcf7e7cd59a412021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0as0-8900000000-7572e92ecd0721514f7a2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-004i-9000000000-42435d8b862daaa250fa2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-498fb0561add994d8bac2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-001i-0900000000-3ed1d19790df24452b112021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-004i-9100000000-486a1f42c2a814cf32d52021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-7691658645b49efa12182015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q0-1900000000-90da23067cff9198189d2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kai-9400000000-b6fb3beff4d893a45c9a2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-2e3fc586dec1a239f5802015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-2900000000-2e3ff3323d46a1520f5d2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9200000000-053af4d9ef684962e67b2015-04-25View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
ChemSpider ID61774
ChEMBL IDCHEMBL458725
KEGG Compound IDC05380
Pubchem Compound ID68499
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB03269
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
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
Glycine N-acyltransferaseGLYATQ6IB77
Glycine N-acyltransferase-like protein 1GLYATL1Q969I3
Glycine N-acyltransferase-like protein 2GLYATL2Q8WU03
Glycine N-acyltransferase-like protein 3GLYATL3Q5SZD4
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference