Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110160
Identification
Name: N-formylkynurenine
Description:Not Available
Structure
Thumb
Synonyms:
  • N-Formyl-L-kynurenine
Chemical Formula: C11H12N2O4
Average Molecular Weight: 237.0875319161
Monoisotopic Molecular Weight: 237.0875319161
InChI Key: BYHJHXPTQMMKCA-QMMMGPOBSA-N
InChI: InChI=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)/t8-/m0/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:[CH](=O)NC1(C=CC=CC=1C(=O)CC([N+])C(=O)[O-])
Chemical Taxonomy
Taxonomy DescriptionThis compound 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.
Kingdom Organic compounds
Super ClassOrganic oxygen compounds
Class Organooxygen compounds
Sub ClassCarbonyl compounds
Direct Parent Alkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Butyrophenone
  • Alpha-amino acid or derivatives
  • Anilide
  • Benzoyl
  • Gamma-keto acid
  • Aryl alkyl ketone
  • N-arylamide
  • Monocyclic benzene moiety
  • Benzenoid
  • Keto acid
  • Vinylogous amide
  • Carboxamide group
  • Carboxylic acid salt
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organic zwitterion
  • Organic salt
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organonitrogen compound
  • Organopnictogen compound
  • Aromatic homomonocyclic compound
Molecular Framework Aromatic homomonocyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass236.2236ChemAxon
logP1.5894ChemAxon
H-bond acceptors6ChemAxon
H-bond donors3ChemAxon
Rotatable bonds5ChemAxon
PSA112.9800ChemAxon
RO5 violations0ChemAxon
RO3 violations3ChemAxon
Refractivity61.5105ChemAxon
Atoms29ChemAxon
Rings1ChemAxon
Heavy atoms17ChemAxon
Hydrogen atoms12ChemAxon
Heteroatoms6ChemAxon
N/O atoms6ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers1ChemAxon
R/S chiral centers1ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers0ChemAxon
Stereo double bonds1ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds1ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
PseudoCycN-FORMYLKYNURENINE