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Showing metabocard for n-Methyl-6-oxo-1,6-dihydropyridine-3-carboxamide (HMDB0255171)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:44:54 UTC
Update Date2022-11-23 22:29:17 UTC
HMDB IDHMDB0255171
Secondary Accession NumbersNone
Metabolite Identification
Common Namen-Methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
Descriptionn-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide, also known as 1-methyl-5-carboxylamide-2-pyridone or n'-methyl-2-pyridone-5-carboxamide, belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group. Based on a literature review very few articles have been published on n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically n-Methyl-6-oxo-1,6-dihydropyridine-3-carboxamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255171 (n-Methyl-6-oxo-1,6-dihydropyridine-3-carboxamide)


  Mrv1652309112116452D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0255171 (n-Methyl-6-oxo-1,6-dihydropyridine-3-carboxamide)

HMDB0255171
     RDKit          3D
n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.4742    0.0130    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907    0.3993    0.1341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920   -0.5601   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258   -1.7478   -0.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418   -0.2273   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773    1.0511    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571    1.2702    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607    0.2524   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106    0.4568   -0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150   -0.9927   -0.2670 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851   -1.1918   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803   -1.0038   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758    0.0063    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0205    0.7329   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767    1.4219    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    1.8695    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489    2.2495    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984   -1.7849   -0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417   -2.2145   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  5  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  6 16  1  0
  7 17  1  0
 10 18  1  0
 11 19  1  0
M  END
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3D SDF for HMDB0255171 (n-Methyl-6-oxo-1,6-dihydropyridine-3-carboxamide)


  Mrv1652309112116452D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255171

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)C1=CNC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O2/c1-8-7(11)5-2-3-6(10)9-4-5/h2-4H,1H3,(H,8,11)(H,9,10)

> <INCHI_KEY>
NBUNJDAKVMXXEF-UHFFFAOYSA-N

> <FORMULA>
C7H8N2O2

> <MOLECULAR_WEIGHT>
152.153

> <EXACT_MASS>
152.058577506

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.805233757851173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-1.1313507759999997

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.77258496386984

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.58817632963795

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4727912612145476

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
40.763400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-6-oxo-1H-pyridine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0255171 (n-Methyl-6-oxo-1,6-dihydropyridine-3-carboxamide)

HMDB0255171
     RDKit          3D
n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.4742    0.0130    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907    0.3993    0.1341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920   -0.5601   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258   -1.7478   -0.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418   -0.2273   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773    1.0511    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571    1.2702    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607    0.2524   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106    0.4568   -0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150   -0.9927   -0.2670 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851   -1.1918   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803   -1.0038   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758    0.0063    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0205    0.7329   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767    1.4219    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    1.8695    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489    2.2495    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984   -1.7849   -0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417   -2.2145   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  5  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  6 16  1  0
  7 17  1  0
 10 18  1  0
 11 19  1  0
M  END
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PDB for HMDB0255171 (n-Methyl-6-oxo-1,6-dihydropyridine-3-carboxamide)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    5                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0255171 (n-Methyl-6-oxo-1,6-dihydropyridine-3-carboxamide)

COMPND    HMDB0255171
HETATM    1  C1  UNL     1      -3.474   0.013   0.092  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.091   0.399   0.134  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.092  -0.560  -0.084  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.426  -1.748  -0.314  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.342  -0.227  -0.055  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.777   1.051   0.191  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.157   1.270   0.199  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.061   0.252  -0.029  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.311   0.457  -0.020  1.00  0.00           O  
HETATM   10  N2  UNL     1       2.615  -0.993  -0.267  1.00  0.00           N  
HETATM   11  C7  UNL     1       1.285  -1.192  -0.273  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.580  -1.004  -0.341  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.876   0.006   1.134  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.020   0.733  -0.548  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.877   1.422   0.334  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.099   1.869   0.373  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.549   2.250   0.386  1.00  0.00           H  
HETATM   18  H7  UNL     1       3.298  -1.785  -0.444  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.942  -2.215  -0.469  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15
CONECT    3    4    4    5
CONECT    5    6   11   11
CONECT    6    7    7   16
CONECT    7    8   17
CONECT    8    9    9   10
CONECT   10   11   18
CONECT   11   19
END
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SMILES for HMDB0255171 (n-Methyl-6-oxo-1,6-dihydropyridine-3-carboxamide)

CNC(=O)C1=CNC(=O)C=C1
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INCHI for HMDB0255171 (n-Methyl-6-oxo-1,6-dihydropyridine-3-carboxamide)

InChI=1S/C7H8N2O2/c1-8-7(11)5-2-3-6(10)9-4-5/h2-4H,1H3,(H,8,11)(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Methyl-5-carboxylamide-2-pyridoneMeSH
N'-methyl-2-pyridone-5-carboxamideMeSH
Chemical FormulaC7H8N2O2
Average Molecular Weight152.153
Monoisotopic Molecular Weight152.058577506
IUPAC NameN-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
Traditional NameN-methyl-6-oxo-1H-pyridine-3-carboxamide
CAS Registry NumberNot Available
SMILES
CNC(=O)C1=CNC(=O)C=C1
InChI Identifier
InChI=1S/C7H8N2O2/c1-8-7(11)5-2-3-6(10)9-4-5/h2-4H,1H3,(H,8,11)(H,9,10)
InChI KeyNBUNJDAKVMXXEF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridinecarboxylic acids and derivatives
Direct ParentNicotinamides
Alternative Parents
Substituents
  • Nicotinamide
  • Dihydropyridine
  • Pyridinone
  • Hydropyridine
  • Heteroaromatic compound
  • Vinylogous amide
  • Secondary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Azacycle
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.52ALOGPS
logP-1.1ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)10.59ChemAxon
pKa (Strongest Basic)-0.47ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.2 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.76 m³·mol⁻¹ChemAxon
Polarizability14.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+132.47730932474
DeepCCS[M-H]-128.65730932474
DeepCCS[M-2H]-166.30730932474
DeepCCS[M+Na]+141.84630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamideCNC(=O)C1=CNC(=O)C=C12567.7Standard polar33892256
n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamideCNC(=O)C1=CNC(=O)C=C11741.4Standard non polar33892256
n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamideCNC(=O)C1=CNC(=O)C=C11857.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,1TMS,isomer #1CN(C(=O)C1=C[NH]C(=O)C=C1)[Si](C)(C)C1678.1Semi standard non polar33892256
n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,1TMS,isomer #1CN(C(=O)C1=C[NH]C(=O)C=C1)[Si](C)(C)C1712.7Standard non polar33892256
n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,1TMS,isomer #1CN(C(=O)C1=C[NH]C(=O)C=C1)[Si](C)(C)C2100.3Standard polar33892256
n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,1TMS,isomer #2CNC(=O)C1=CN([Si](C)(C)C)C(=O)C=C11794.2Semi standard non polar33892256
n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,1TMS,isomer #2CNC(=O)C1=CN([Si](C)(C)C)C(=O)C=C11847.8Standard non polar33892256
n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,1TMS,isomer #2CNC(=O)C1=CN([Si](C)(C)C)C(=O)C=C12189.0Standard polar33892256
n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,2TMS,isomer #1CN(C(=O)C1=CN([Si](C)(C)C)C(=O)C=C1)[Si](C)(C)C1830.4Semi standard non polar33892256
n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,2TMS,isomer #1CN(C(=O)C1=CN([Si](C)(C)C)C(=O)C=C1)[Si](C)(C)C1903.5Standard non polar33892256
n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,2TMS,isomer #1CN(C(=O)C1=CN([Si](C)(C)C)C(=O)C=C1)[Si](C)(C)C1967.8Standard polar33892256
n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,1TBDMS,isomer #1CN(C(=O)C1=C[NH]C(=O)C=C1)[Si](C)(C)C(C)(C)C1947.8Semi standard non polar33892256
n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,1TBDMS,isomer #1CN(C(=O)C1=C[NH]C(=O)C=C1)[Si](C)(C)C(C)(C)C1924.0Standard non polar33892256
n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,1TBDMS,isomer #1CN(C(=O)C1=C[NH]C(=O)C=C1)[Si](C)(C)C(C)(C)C2252.5Standard polar33892256
n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,1TBDMS,isomer #2CNC(=O)C1=CN([Si](C)(C)C(C)(C)C)C(=O)C=C12035.6Semi standard non polar33892256
n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,1TBDMS,isomer #2CNC(=O)C1=CN([Si](C)(C)C(C)(C)C)C(=O)C=C12040.0Standard non polar33892256
n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,1TBDMS,isomer #2CNC(=O)C1=CN([Si](C)(C)C(C)(C)C)C(=O)C=C12274.8Standard polar33892256
n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,2TBDMS,isomer #1CN(C(=O)C1=CN([Si](C)(C)C(C)(C)C)C(=O)C=C1)[Si](C)(C)C(C)(C)C2296.5Semi standard non polar33892256
n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,2TBDMS,isomer #1CN(C(=O)C1=CN([Si](C)(C)C(C)(C)C)C(=O)C=C1)[Si](C)(C)C(C)(C)C2292.4Standard non polar33892256
n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,2TBDMS,isomer #1CN(C(=O)C1=CN([Si](C)(C)C(C)(C)C)C(=O)C=C1)[Si](C)(C)C(C)(C)C2206.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - n-Methyl-6-oxo-1,6-dihydropyridine-3-carboxamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-2900000000-a00b0cd79c63ecde43d32021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - n-Methyl-6-oxo-1,6-dihydropyridine-3-carboxamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID63682
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound70510
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]