Np mrd loader

Showing NP-Card for 4-Acetyl-3-methylpyridine (NP0049589)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-17 21:14:54 UTC
Updated at2022-03-17 21:14:54 UTC
NP-MRD IDNP0049589
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Acetyl-3-methylpyridine
Description4-Acetyl-3-methylpyridine, also known as 4-acetyl-3-picoline, belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 4-Acetyl-3-methylpyridine is a strong basic compound (based on its pKa). Outside of the human body, 4-Acetyl-3-methylpyridine has been detected, but not quantified in, coffee and coffee products. This could make 4-acetyl-3-methylpyridine a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049589 (4-Acetyl-3-methylpyridine)


  Mrv1652304272018222D          

 10 10  0  0  0  0            999 V2000
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
Download

3D MOL for NP0049589 (4-Acetyl-3-methylpyridine)

Download
3D SDF for NP0049589 (4-Acetyl-3-methylpyridine)

  Mrv1652304272018222D          

 10 10  0  0  0  0            999 V2000
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0049589

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO/c1-6-5-9-4-3-8(6)7(2)10/h3-5H,1-2H3

> <INCHI_KEY>
MWTAIRKNMHLZBS-UHFFFAOYSA-N

> <FORMULA>
C8H9NO

> <MOLECULAR_WEIGHT>
135.1632

> <EXACT_MASS>
135.068413915

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.33290163833324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-methylpyridin-4-yl)ethan-1-one

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.826642297

> <ALOGPS_LOGS>
-0.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.927201258034696

> <JCHEM_PKA_STRONGEST_BASIC>
3.6124521270091465

> <JCHEM_POLAR_SURFACE_AREA>
29.96

> <JCHEM_REFRACTIVITY>
39.3451

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-methylpyridin-4-yl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0049589 (4-Acetyl-3-methylpyridine)
Download
PDB for NP0049589 (4-Acetyl-3-methylpyridine)
HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0      -1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.770  -1.334   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       0.770   4.001   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    4    8                                                       
CONECT    4    3    9                                                       
CONECT    5    6    9                                                       
CONECT    6    1    5    8                                                  
CONECT    7    2    8   10                                                  
CONECT    8    3    6    7                                                  
CONECT    9    4    5                                                       
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

Download
3D PDB for NP0049589 (4-Acetyl-3-methylpyridine)
Download
SMILES for NP0049589 (4-Acetyl-3-methylpyridine)
CC(=O)C1=C(C)C=NC=C1
Download
INCHI for NP0049589 (4-Acetyl-3-methylpyridine)
InChI=1S/C8H9NO/c1-6-5-9-4-3-8(6)7(2)10/h3-5H,1-2H3
Download
View in JSmol
Synonyms
ValueSource
1-(3-Methyl-4-pyridinyl)ethanone, 9ciHMDB
4-Acetyl-3-picolineHMDB
Methyl 3-methyl-4-pyridyl ketone, 8ciHMDB
Chemical FormulaC8H9NO
Average Mass135.1632 Da
Monoisotopic Mass135.06841 Da
IUPAC Name1-(3-methylpyridin-4-yl)ethan-1-one
Traditional Name1-(3-methylpyridin-4-yl)ethanone
CAS Registry Number82352-00-9
SMILES
CC(=O)C1=C(C)C=NC=C1
InChI Identifier
InChI=1S/C8H9NO/c1-6-5-9-4-3-8(6)7(2)10/h3-5H,1-2H3
InChI KeyMWTAIRKNMHLZBS-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Coffea arabica L.FooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Coffea canephoraFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAryl alkyl ketones  
Alternative Parents
Substituents
  • Aryl alkyl ketone
    • 

  • Methylpyridine
    • 

  • Pyridine
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.74ALOGPS
logP0.83ChemAxon
logS-0.32ALOGPS
pKa (Strongest Acidic)15.93ChemAxon
pKa (Strongest Basic)3.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.96 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.35 m³·mol⁻¹ChemAxon
Polarizability14.33 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040224  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019938  
KNApSAcK IDNot Available
Chemspider ID10488520  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14863276  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available