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Showing metabocard for Nudifloramide (HMDB0004193)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-08-13 13:56:50 UTC
Update Date2023-07-07 20:53:58 UTC
HMDB IDHMDB0004193
Secondary Accession Numbers
  • HMDB04193
Metabolite Identification
Common NameNudifloramide
DescriptionN-methyl-2-pyridone-5-carboxamide (2PY) is one of the end products of nicotinamide-adenine dinucleotide (NAD) degradation. Increased serum 2PY concentrations are observed in chronic renal failure (CRF) patients, which along with the deterioration of kidney function and its toxic properties (significant inhibition of PARP-1), suggests that 2PY is an uremic toxin. (PMID 12694300 ). 2PY has been identified as a uremic toxin according to the European Uremic Toxin Working Group (PMID: 22626821 ).
Structure
Data?1676999817
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004193 (Nudifloramide)


  Mrv0541 02231219542D          

 11 11  0  0  0  0            999 V2000
   21.5656  -24.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9932  -25.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8512  -22.9588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4223  -25.4339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4223  -26.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8512  -23.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7077  -25.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1367  -24.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1367  -25.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7077  -24.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4223  -23.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
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3D MOL for HMDB0004193 (Nudifloramide)

HMDB0004193
     RDKit          3D
N1-Methyl-2-pyridone-5-carboxamide
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.3303   -0.8583    0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902   -0.0883    0.2067 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -0.4275    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251    0.2701   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096   -0.1512   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -1.2963    0.6452 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    0.4715   -0.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    1.3696   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    1.7617   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964    0.9930   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104    1.3132   -0.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911   -1.3744    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336   -1.5513    1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694   -0.2046    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482   -1.2997    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3357   -1.3809    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2498   -2.1131    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356    1.9303   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273    2.6359   -1.7879 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
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  6 16  1  0
  6 17  1  0
  8 18  1  0
  9 19  1  0
M  END
Download

3D SDF for HMDB0004193 (Nudifloramide)


  Mrv0541 02231219542D          

 11 11  0  0  0  0            999 V2000
   21.5656  -24.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9932  -25.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8512  -22.9588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4223  -25.4339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4223  -26.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8512  -23.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7077  -25.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1367  -24.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1367  -25.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7077  -24.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4223  -23.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004193

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=C(C=CC1=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)

> <INCHI_KEY>
JLQSXXWTCJPCBC-UHFFFAOYSA-N

> <FORMULA>
C7H8N2O2

> <MOLECULAR_WEIGHT>
152.1506

> <EXACT_MASS>
152.05857751

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.712395231777144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.96

> <JCHEM_LOGP>
-1.1313507759999997

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.931644734648511

> <JCHEM_PKA_STRONGEST_BASIC>
1.363377223060129

> <JCHEM_POLAR_SURFACE_AREA>
63.4

> <JCHEM_REFRACTIVITY>
40.763400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-6-oxopyridine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0004193 (Nudifloramide)

HMDB0004193
     RDKit          3D
N1-Methyl-2-pyridone-5-carboxamide
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.3303   -0.8583    0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902   -0.0883    0.2067 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -0.4275    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251    0.2701   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096   -0.1512   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -1.2963    0.6452 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    0.4715   -0.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    1.3696   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    1.7617   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964    0.9930   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104    1.3132   -0.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911   -1.3744    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336   -1.5513    1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694   -0.2046    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482   -1.2997    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3357   -1.3809    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2498   -2.1131    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356    1.9303   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273    2.6359   -1.7879 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
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  6 16  1  0
  6 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0004193 (Nudifloramide)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      40.256 -45.167   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      33.587 -47.477   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      38.922 -42.856   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      36.255 -47.477   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      36.255 -49.017   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      38.922 -44.397   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.921 -46.707   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      37.589 -45.167   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      37.589 -46.707   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.921 -45.167   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.255 -44.397   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    6                                                            
CONECT    4    5    7    9                                                  
CONECT    5    4                                                            
CONECT    6    1    3    8                                                  
CONECT    7    2    4   10                                                  
CONECT    8    6    9   11                                                  
CONECT    9    4    8                                                       
CONECT   10    7   11                                                       
CONECT   11    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0004193 (Nudifloramide)

COMPND    HMDB0004193
HETATM    1  C1  UNL     1      -2.330  -0.858   0.871  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.290  -0.088   0.207  1.00  0.00           N  
HETATM    3  C2  UNL     1       0.005  -0.427   0.311  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.025   0.270  -0.300  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.410  -0.151  -0.147  1.00  0.00           C  
HETATM    6  N2  UNL     1       2.688  -1.296   0.645  1.00  0.00           N  
HETATM    7  O1  UNL     1       3.345   0.472  -0.694  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.664   1.370  -1.050  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.658   1.762  -1.189  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.596   0.993  -0.537  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.810   1.313  -0.636  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.891  -1.374   0.054  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.834  -1.551   1.565  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.069  -0.205   1.375  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.248  -1.300   0.911  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.336  -1.381   1.631  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.250  -2.113   0.307  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.436   1.930  -1.536  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.927   2.636  -1.788  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   10
CONECT    3    4    4   15
CONECT    4    5    8
CONECT    5    6    7    7
CONECT    6   16   17
CONECT    8    9    9   18
CONECT    9   10   19
CONECT   10   11   11
END
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SMILES for HMDB0004193 (Nudifloramide)

CN1C=C(C=CC1=O)C(N)=O
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INCHI for HMDB0004193 (Nudifloramide)

InChI=1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Methyl-5-carboxylamide-2-pyridoneChEBI
N'-methyl-2-pyridone-5-carboxamideChEBI
N(1)-Methyl-2-pyridone-5-carboxamideChEBI
N-Methyl-2-pyridone-5-carboxamideChEBI
N'Methyl-2-pyridone-5-carboxamideHMDB
Chemical FormulaC7H8N2O2
Average Molecular Weight152.1506
Monoisotopic Molecular Weight152.05857751
IUPAC Name1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
Traditional Name1-methyl-6-oxopyridine-3-carboxamide
CAS Registry Number701-44-0
SMILES
CN1C=C(C=CC1=O)C(N)=O
InChI Identifier
InChI=1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)
InChI KeyJLQSXXWTCJPCBC-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
  • Dihydropyridinecarboxylic acid derivative
  • Nicotinamide
  • Dihydropyridine
  • Pyridinone
  • Hydropyridine
  • Heteroaromatic compound
  • Lactam
  • Carboximidic acid
  • Carboximidic acid derivative
  • Azacycle
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+MetCCS_train_pos132.0730932474
[M+H]+Not Available132.092http://allccs.zhulab.cn/database/detail?ID=AllCCS00000477
Predicted Molecular Properties
PropertyValueSource
Water Solubility41.4 g/LALOGPS
logP-0.96ALOGPS
logP-1.1ChemAxon
logS-0.57ALOGPS
pKa (Strongest Acidic)15.93ChemAxon
pKa (Strongest Basic)1.36ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.4 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.76 m³·mol⁻¹ChemAxon
Polarizability14.71 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
DarkChem[M+H]+132.14831661259
DarkChem[M-H]-127.63231661259
DeepCCS[M+H]+138.44230932474
DeepCCS[M-H]-136.20130932474
DeepCCS[M-2H]-172.20830932474
DeepCCS[M+Na]+147.25330932474
AllCCS[M+H]+131.632859911
AllCCS[M+H-H2O]+127.132859911
AllCCS[M+NH4]+135.932859911
AllCCS[M+Na]+137.132859911
AllCCS[M-H]-129.132859911
AllCCS[M+Na-2H]-130.532859911
AllCCS[M+HCOO]-132.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.29 minutes32390414
Predicted by Siyang on May 30, 20228.3512 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.93 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid202.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid465.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid286.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid71.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid176.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid45.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid252.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid232.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)452.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid559.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid63.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid689.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid179.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid190.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate589.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA405.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water226.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N1-Methyl-2-pyridone-5-carboxamideCN1C=C(C=CC1=O)C(N)=O2187.3Standard polar33892256
N1-Methyl-2-pyridone-5-carboxamideCN1C=C(C=CC1=O)C(N)=O1567.5Standard non polar33892256
N1-Methyl-2-pyridone-5-carboxamideCN1C=C(C=CC1=O)C(N)=O1920.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N1-Methyl-2-pyridone-5-carboxamide,1TMS,isomer #1CN1C=C(C(=O)N[Si](C)(C)C)C=CC1=O1782.7Semi standard non polar33892256
N1-Methyl-2-pyridone-5-carboxamide,1TMS,isomer #1CN1C=C(C(=O)N[Si](C)(C)C)C=CC1=O1861.1Standard non polar33892256
N1-Methyl-2-pyridone-5-carboxamide,1TMS,isomer #1CN1C=C(C(=O)N[Si](C)(C)C)C=CC1=O2139.7Standard polar33892256
N1-Methyl-2-pyridone-5-carboxamide,2TMS,isomer #1CN1C=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=CC1=O1832.3Semi standard non polar33892256
N1-Methyl-2-pyridone-5-carboxamide,2TMS,isomer #1CN1C=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=CC1=O1898.1Standard non polar33892256
N1-Methyl-2-pyridone-5-carboxamide,2TMS,isomer #1CN1C=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=CC1=O2061.3Standard polar33892256
N1-Methyl-2-pyridone-5-carboxamide,1TBDMS,isomer #1CN1C=C(C(=O)N[Si](C)(C)C(C)(C)C)C=CC1=O2041.5Semi standard non polar33892256
N1-Methyl-2-pyridone-5-carboxamide,1TBDMS,isomer #1CN1C=C(C(=O)N[Si](C)(C)C(C)(C)C)C=CC1=O2086.8Standard non polar33892256
N1-Methyl-2-pyridone-5-carboxamide,1TBDMS,isomer #1CN1C=C(C(=O)N[Si](C)(C)C(C)(C)C)C=CC1=O2260.7Standard polar33892256
N1-Methyl-2-pyridone-5-carboxamide,2TBDMS,isomer #1CN1C=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC1=O2338.6Semi standard non polar33892256
N1-Methyl-2-pyridone-5-carboxamide,2TBDMS,isomer #1CN1C=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC1=O2323.3Standard non polar33892256
N1-Methyl-2-pyridone-5-carboxamide,2TBDMS,isomer #1CN1C=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC1=O2236.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Nudifloramide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0zg0-4900000000-83295d8ad70d3d55646e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nudifloramide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Nudifloramide 40V, Positive-QTOFsplash10-0gdi-9000000000-6078413def74bf56f0762021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nudifloramide 20V, Positive-QTOFsplash10-0zfr-3900000000-36bf456e144d30bcfd8c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nudifloramide 30V, Positive-QTOFsplash10-0n4i-9300000000-af2a0597ef17437f3f982021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nudifloramide 10V, Positive-QTOFsplash10-0udi-0900000000-fb97e1ad0bf72b8f81ef2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nudifloramide 0V, Positive-QTOFsplash10-0udi-0900000000-3df31b2e00bc83a4103e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nudifloramide 30V, Positive-QTOFsplash10-0a4j-9500000000-843d3cb23381be7a74be2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Nudifloramide 10V, Positive-QTOFsplash10-0udi-0900000000-e43af86f5bf6d3983d062021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nudifloramide 10V, Positive-QTOFsplash10-0udi-0900000000-b64dc5db3a8f82da3c8f2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nudifloramide 20V, Positive-QTOFsplash10-0ik9-1900000000-7da53351adedc1e67e492015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nudifloramide 40V, Positive-QTOFsplash10-0zir-9300000000-28053d0ec9ded55ae3cf2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nudifloramide 10V, Negative-QTOFsplash10-0udi-1900000000-e93df4f3c2c8f4de03222015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nudifloramide 20V, Negative-QTOFsplash10-0pb9-2900000000-36e016881280d17eaae62015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nudifloramide 40V, Negative-QTOFsplash10-0006-9100000000-282653b830a8366d98722015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nudifloramide 10V, Negative-QTOFsplash10-0udi-0900000000-a9caea9efa55584355b62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nudifloramide 20V, Negative-QTOFsplash10-0zfr-0900000000-d5151b931abbde60cc772021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nudifloramide 40V, Negative-QTOFsplash10-0006-9000000000-6e22a1ee0ef6d5f765b12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nudifloramide 10V, Positive-QTOFsplash10-0f79-0900000000-3eb746bbbe14af3a48992021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nudifloramide 20V, Positive-QTOFsplash10-0pbi-1900000000-7d7d3dada7dd4c01c7142021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nudifloramide 40V, Positive-QTOFsplash10-0udi-9000000000-03f374d0eab3d52458332021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified9.00 +/- 4.47 uMAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified6.3 (5.7-10.2) umol/mmol creatinineAdult (>18 years old)BothNormal
    • Geigy Scientific ...
    • West Cadwell, N.J...
    • Basel, Switzerlan...
 details
UrineDetected and Quantified0.71 (0.13-2.88) umol/mmol creatinineNewborn (0-30 days old)BothNormal
    • Geigy Scientific ...
 details
UrineDetected and Quantified2.0 (0.67-5.10) umol/mmol creatinineChildren (1-13 years old)BothNormal
    • Geigy Scientific ...
 details
UrineDetected and Quantified5.75 (1.92-12.63) umol/mmol creatinineAdult (>18 years old)MaleNormal
    • Geigy Scientific ...
 details
UrineDetected and Quantified4.8 (1.86-13.94) umol/mmol creatinineAdult (>18 years old)FemaleNormal
    • Geigy Scientific ...
 details
UrineDetected and Quantified5.6 (4.6-6.6) umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected and Quantified17.23 (12.63-22.96) umol/mmol creatinineNewborn (0-30 days old)Both
Normal
    • Analysis of 40 NI...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified51.27 +/- 23.66 uMAdult (>18 years old)Bothuremia details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
UrineDetected and Quantified41.00 (16.00-66.00) umol/mmol creatinineAdult (>18 years old)BothPellagra details
Associated Disorders and Diseases
Disease References
Uremia
  1. Duranton F, Cohen G, De Smet R, Rodriguez M, Jankowski J, Vanholder R, Argiles A: Normal and pathologic concentrations of uremic toxins. J Am Soc Nephrol. 2012 Jul;23(7):1258-70. doi: 10.1681/ASN.2011121175. Epub 2012 May 24. [PubMed:22626821 ]
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  2. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Pellagra
  1. Creeke PI, Dibari F, Cheung E, van den Briel T, Kyroussis E, Seal AJ: Whole blood NAD and NADP concentrations are not depressed in subjects with clinical pellagra. J Nutr. 2007 Sep;137(9):2013-7. [PubMed:17709435 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023330
KNApSAcK IDNot Available
Chemspider ID62899
KEGG Compound IDC05842
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkN1-Methyl-2-pyridone-5-carboxamide
METLIN ID7025
PubChem Compound69698
PDB IDNot Available
ChEBI ID27410
Food Biomarker OntologyNot Available
VMH IDM02505
MarkerDB IDMDB00000442
Good Scents IDNot Available
References
Synthesis ReferenceGrudzinski, Stefan. Preparation of N-methyl-2-pyridone-5-carboxamide. Roczniki Chemii (1962), 36 1705-8.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Carter EG: Quantitation of urinary niacin metabolites by reversed-phase liquid chromatography. Am J Clin Nutr. 1982 Nov;36(5):926-30. [PubMed:6215856 ]
  2. Patterson JI, Brown RR, Linkswiler H, Harper AE: Excretion of tryptophan-niacin metabolites by young men: effects of tryptophan, leucine, and vitamin B6 intakes. Am J Clin Nutr. 1980 Oct;33(10):2157-67. [PubMed:6448542 ]
  3. Rutkowski B, Slominska E, Szolkiewicz M, Smolenski RT, Striley C, Rutkowski P, Swierczynski J: N-methyl-2-pyridone-5-carboxamide: a novel uremic toxin? Kidney Int Suppl. 2003 May;(84):S19-21. [PubMed:12694300 ]
  4. Duranton F, Cohen G, De Smet R, Rodriguez M, Jankowski J, Vanholder R, Argiles A: Normal and pathologic concentrations of uremic toxins. J Am Soc Nephrol. 2012 Jul;23(7):1258-70. doi: 10.1681/ASN.2011121175. Epub 2012 May 24. [PubMed:22626821 ]
  5. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Enzymes

Enzyme Details
1. Aldehyde oxidase
General function:
Involved in oxidoreductase activity
Specific function:
Not Available
Gene Name:
AOX1
Uniprot ID:
Q06278
Molecular weight:
147916.735
Reactions
1-Methylnicotinamide + Oxygen + Water → Nudifloramide + Hydrogen peroxide + Hydrogen Iondetails