NP-MRD: Showing NP-Card for N'-Formylkynurenine (NP0334681)

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Record Information

Version

2.0

Created at

2024-09-10 19:29:47 UTC

Updated at

2024-09-10 19:29:47 UTC

NP-MRD ID

NP0334681

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N'-Formylkynurenine

Description

N'-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 was first documented in 2023 (PMID: 38137283). Based on a literature review very few articles have been published on N'-Formylkynurenine.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252322022D          

 17 17  0  0  0  0            999 V2000
   -0.0643   -0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -0.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682    0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758   -0.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296   -0.5866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472    0.7191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643   -2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448   -0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485   -1.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    1.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719    1.9528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    2.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2063    1.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0334681

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CC(=O)C1=CC=CC=C1NC=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/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_KEY>
BYHJHXPTQMMKCA-UHFFFAOYNA-N

> <FORMULA>
C11H12N2O4

> <MOLECULAR_WEIGHT>
236.227

> <EXACT_MASS>
236.079706874

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.805759811251555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid

> <JCHEM_LOGP>
-1.8897022177618312

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.97269779645588

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6486962765490005

> <JCHEM_PKA_STRONGEST_BASIC>
8.964491136021623

> <JCHEM_POLAR_SURFACE_AREA>
109.49

> <JCHEM_REFRACTIVITY>
60.72230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-formylkynurenine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      -0.120  -0.968   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.229  -1.731   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.127   0.572   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.448  -1.731   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.229  -3.285   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.229  -1.095   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.455   1.335   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.208   1.342   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.448  -3.285   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.120  -4.069   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.564  -1.865   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.462   2.875   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.571  -3.398   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.790   3.638   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -0.134   3.645   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      -2.790   5.171   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.118   2.861   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12                                                       
CONECT    8    3                                                            
CONECT    9    4   10                                                       
CONECT   10    5    9                                                       
CONECT   11    6   13                                                       
CONECT   12    7   14   15                                                  
CONECT   13   11                                                            
CONECT   14   12   16   17                                                  
CONECT   15   12                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₁H₁₂N₂O₄

Average Mass

236.2270 Da

Monoisotopic Mass

236.07971 Da

IUPAC Name

2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid

Traditional Name

N-formylkynurenine

CAS Registry Number

Not Available

SMILES

NC(CC(=O)C1=CC=CC=C1NC=O)C(O)=O

InChI Identifier

InChI=1/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 Key

BYHJHXPTQMMKCA-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This 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 Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-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 Framework

Aromatic homomonocyclic compounds

External Descriptors

non-proteinogenic amino acid derivative (CHEBI:18377 )
non-proteinogenic alpha-amino acid (CHEBI:18377 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.9	ChemAxon
pKa (Strongest Acidic)	1.65	ChemAxon
pKa (Strongest Basic)	8.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	109.49 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	60.72 m³·mol⁻¹	ChemAxon
Polarizability	22.81 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

N'-Formylkynurenine

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu R, Yang Y, Cui X, Mwabulili F, Xie Y: Effects of Baking and Frying on the Protein Oxidation of Wheat Dough. Foods. 2023 Dec 14;12(24):4479. doi: 10.3390/foods12244479. [PubMed:38137283 ]

Showing NP-Card for N'-Formylkynurenine (NP0334681)

MOL for NP0334681 (N'-Formylkynurenine)

3D MOL for NP0334681 (N'-Formylkynurenine)

3D SDF for NP0334681 (N'-Formylkynurenine)

3D-SDF for NP0334681 (N'-Formylkynurenine)

PDB for NP0334681 (N'-Formylkynurenine)

3D PDB for NP0334681 (N'-Formylkynurenine)

SMILES for NP0334681 (N'-Formylkynurenine)

INCHI for NP0334681 (N'-Formylkynurenine)

Structure for NP0334681 (N'-Formylkynurenine)

3D Structure for NP0334681 (N'-Formylkynurenine)