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Showing Compound NNAL-N-glucuronide (FDB034585)

Record Information
Version1.0
Creation date2019-08-07 19:38:08 UTC
Update date2020-04-06 23:39:25 UTC
Primary IDFDB034585
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameNNAL-N-glucuronide
DescriptionNNAL-N-glucuronide belongs to the class of organic compounds known as n-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through a N-glycosidic bond. NNAL-N-glucuronide is a strong basic compound (based on its pKa).
CAS NumberNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Predicted Properties
PropertyValueSource
Water Solubility0.83 g/LALOGPS
logP-1.4ALOGPS
logP-5.7ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)2.71ChemAxon
pKa (Strongest Basic)3.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area164 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity91.66 m³·mol⁻¹ChemAxon
Polarizability38.55 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H24N3O8
IUPAC name1-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-3-{1-hydroxy-4-[methyl(nitroso)amino]butyl}-1lambda5-pyridin-1-ylium
InChI IdentifierInChI=1S/C16H23N3O8/c1-18(17-26)6-3-5-10(20)9-4-2-7-19(8-9)15-13(23)11(21)12(22)14(27-15)16(24)25/h2,4,7-8,10-15,20-23H,3,5-6H2,1H3/p+1/t10?,11-,12-,13+,14-,15+/m0/s1
InChI KeyVSVYJUYJFLYYSI-UKOUFMKDSA-O
Isomeric SMILESCN(CCCC(O)C1=C[N+](=CC=C1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)N=O
Average Molecular Weight386.3771
Monoisotopic Molecular Weight386.156339759
Classification
Description Belongs to the class of organic compounds known as n-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through a N-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentN-glucuronides
Alternative Parents
Substituents
  • N-glucuronide
  • Glycosyl compound
  • N-glycosyl compound
  • Beta-hydroxy acid
  • Hydroxy acid
  • Oxane
  • Pyran
  • Pyridine
  • Pyridinium
  • Heteroaromatic compound
  • Secondary alcohol
  • Organic n-nitroso compound
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Azacycle
  • Polyol
  • Carboxylic acid
  • Organic nitroso compound
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Alcohol
  • Organic nitrogen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic alcohol
  • Organic cation
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
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-MSNNAL-N-glucuronide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0670-9166000000-8f44995fdafb2501b0a0Spectrum
Predicted GC-MSNNAL-N-glucuronide, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-053r-5552029000-2a55c360a53bfb22a025Spectrum
Predicted GC-MSNNAL-N-glucuronide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0019000000-429b4a59db9309b38ee72017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ik9-3669000000-15643d1116ce8d95cce82017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ik9-3940000000-27e11619af4a2591fa7c2017-10-06View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
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
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference