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Showing Compound N'-Formylkynurenine (FDB022486)

Record Information
Version1.0
Creation date2011-09-21 00:14:46 UTC
Update date2015-07-21 06:57:14 UTC
Primary IDFDB022486
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN'-Formylkynurenine
DescriptionN'-Formylkynurenine belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. N'-Formylkynurenine is a very strong basic compound (based on its pKa). N'-Formylkynurenine exists in all eukaryotes, ranging from yeast to humans.
CAS Number1022-31-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
3-(2-Formamidobenzoyl)alanineChEBI
FormylkynurenineChEBI
3-(N-Formylanthraniloyl)-alanineHMDB
alpha-Amino-2-(formylamino)-gamma-oxo-benzenebutanoateHMDB
alpha-Amino-2-(formylamino)-gamma-oxo-benzenebutanoic acidHMDB
N'-formyl-kynurenineHMDB
N-Formyl-D-kynurenineHMDB
N-Formyl-delta-kynurenineHMDB
N-Formyl-L-kynurenineHMDB
N'-formylkynurenine, (R)-isomerHMDB
N'-formylkynurenine, (S)-isomerHMDB
N-FormylkynurenineHMDB
3-(N-formylanthraniloyl)-Alaninehmdb
alpha-amino-2-(formylamino)-gamma-oxo-Benzenebutanoatehmdb
alpha-amino-2-(formylamino)-gamma-oxo-Benzenebutanoic acidhmdb
N-formyl-D-kynureninehmdb
N-formyl-delta-kynureninehmdb
N'-formyl-Kynureninehmdb
N'-Formylkynureninehmdb
Predicted Properties
PropertyValueSource
Water Solubility1.05 g/LALOGPS
logP-1.8ALOGPS
logP-1.9ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)1.65ChemAxon
pKa (Strongest Basic)8.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area109.49 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity60.72 m³·mol⁻¹ChemAxon
Polarizability23.06 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H12N2O4
IUPAC name2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid
InChI IdentifierInChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)
InChI KeyBYHJHXPTQMMKCA-UHFFFAOYSA-N
Isomeric SMILESNC(CC(=O)C1=CC=CC=C1NC=O)C(O)=O
Average Molecular Weight236.224
Monoisotopic Molecular Weight236.079706882
Classification
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Butyrophenone
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Anilide
  • Benzoyl
  • Aryl alkyl ketone
  • N-arylamide
  • Gamma-keto acid
  • Monocyclic benzene moiety
  • Beta-aminoketone
  • Benzenoid
  • Keto acid
  • Vinylogous amide
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Amino acid
  • Amino acid or derivatives
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Primary aliphatic amine
  • Primary amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Amine
  • Organopnictogen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

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
Predicted GC-MSN'-Formylkynurenine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01vo-6910000000-4e6cdf4c6c61e2d98da1Spectrum
Predicted GC-MSN'-Formylkynurenine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-4920000000-af1cb05a967f8d904ba2Spectrum
Predicted GC-MSN'-Formylkynurenine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052o-0890000000-339c7859f1a6861150c42016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006w-2910000000-0f48ac25f1cb570979972016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-3900000000-4a9b4b58e68782a6f0972016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002r-6290000000-33116552bdd41736319c2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9450000000-a23cde743537668eb7312016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-9200000000-a4ce591059cb5d3f790c2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-0950000000-49699bc381d5dd6e3df12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-022d-0900000000-d42ed7b74bd169fc7cd32021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-6900000000-62029190bf6bbbd9f2192021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-010c-0950000000-bf3ca7fe3436c62757302021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-5900000000-075fa36ebbd83bfc9d412021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-f99fb07e6bd62afd28942021-09-24View Spectrum
NMRNot Available
ChemSpider ID886
ChEMBL IDNot Available
KEGG Compound IDC02406
Pubchem Compound ID910
Pubchem Substance IDNot Available
ChEBI ID18377
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01200
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID1445551
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDN'-Formylkynurenine
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
Pathways
NameSMPDB LinkKEGG Link
Tryptophan MetabolismSMP00063 map00380
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference