Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-08-13 13:57:36 UTC

Update Date

2023-02-21 17:16:57 UTC

HMDB ID

HMDB0004194

Secondary Accession Numbers

HMDB04194

Metabolite Identification

Common Name

N1-Methyl-4-pyridone-3-carboxamide

Description

N1-Methyl-4-pyridone-3-carboxamide, also known as 5-aminocarbonyl-1-methyl-4(1H)-pyridone, 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. NN1-Methyl-4-pyridone-3-carboxamide (4PY ) is a normal human metabolite (one of the end products of nicotinamide-adenine dinucleotide (NAD) degradation). N1-Methyl-4-pyridone-3-carboxamide is an extremely weak basic (essentially neutral) compound (based on its pKa). N1-methyl-4-pyridone-3-carboxamide can be biosynthesized from 1-methylnicotinamide; which is mediated by the enzyme aldehyde oxidase. In humans, N1-methyl-4-pyridone-3-carboxamide is involved in nicotinate and nicotinamide metabolism. N1-Methyl-4-pyridone-3-carboxamide is a potentially toxic compound. Uremic toxins tend to accumulate in the blood either through dietary excess or through poor filtration by the kidneys. As a uremic toxin, this compound can cause uremic syndrome.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,4-Dihydro-1-methyl-4-oxo-3-pyridinecarboxamide	ChEBI
1-Methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide	ChEBI
1-Methyl-4-pyridone-3-carboximide	ChEBI
1-Methyl-4-pyridone-5-carboxamide	ChEBI
3-(Aminocarbonyl)-1-methyl-4(1H)-pyridone	ChEBI
5-Aminocarbonyl-1-methyl-4(1H)-pyridone	ChEBI
N'-methyl-4-pyridone-5-carboxamide	ChEBI
N-Methyl-4-pyridone-5-carboxamide	ChEBI
N1-Methyl-4-pyridone-5-carboxamide	ChEBI
1-Methyl-4-pyridone-3-carboxamide	HMDB

Chemical Formula

C₇H₈N₂O₂

Average Molecular Weight

152.1506

Monoisotopic Molecular Weight

152.05857751

IUPAC Name

1-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

Traditional Name

1-methyl-4-oxopyridine-3-carboxamide

CAS Registry Number

769-49-3

SMILES

CN1C=CC(=O)C(=C1)C(N)=O

InChI Identifier

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

InChI Key

KTLRWTOPTKGYQY-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Nicotinamides

Alternative Parents

Substituents

Nicotinamide
Dihydropyridine
Hydropyridine
Vinylogous amide
Heteroaromatic compound
Carboxamide group
Primary carboxylic acid amide
Cyclic ketone
Carboxylic acid derivative
Azacycle
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

methylpyridines (CHEBI:27838 )
pyridone (CHEBI:27838 )
pyridinecarboxamide (CHEBI:27838 )

Ontology

Physiological effect

Health effect

Renal system and urinary system

Renal disorder

Kidney disease (HMDB: HMDB0004194)
Uremia (HMDB: HMDB0004194)
Chronic kidney disease (HMDB: HMDB0004194)

Observation

Nervous system disorder

Coma (HMDB: HMDB0004194)

Central nervous system disorder

Psychiatric disorder

Psychosis (HMDB: HMDB0004194)

Circulatory system disorder

Cardiac disorder

Cardiovascular disease (HMDB: HMDB0004194)

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 22626821)

Excreta

Biofluid or Excreta

Urine (PMID: 13692332)

Cellular substructure

Cytoplasm (HMDB: HMDB0004194)
Membrane (HMDB: HMDB0004194)

Route of exposure

Parenteral

Dermal (HMDB: HMDB0004194)

Enteral

Ingestion (HMDB: HMDB0004194)

Source

Endogenous

Endogenous (HMDB: HMDB0004194)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Nicotinate and Nicotinamide Metabolism (HMDB: HMDB0004194)
Nicotinate and Nicotinamide Metabolism (HMDB: HMDB0004194)

Role

Biological role

Metabolite (HMDB: HMDB0004194)
Metabolite (HMDB: HMDB0004194)

Physical Properties

State

Solid

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	115 g/L	ALOGPS
logP	-1	ALOGPS
logP	-0.56	ChemAxon
logS	-0.12	ALOGPS
pKa (Strongest Acidic)	15.73	ChemAxon
pKa (Strongest Basic)	0.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.4 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	40.81 m³·mol⁻¹	ChemAxon
Polarizability	14.7 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	132.054	31661259
DarkChem	[M-H]-	130.219	31661259
DeepCCS	[M+H]+	131.973	30932474
DeepCCS	[M-H]-	129.833	30932474
DeepCCS	[M-2H]-	165.505	30932474
DeepCCS	[M+Na]+	140.291	30932474
AllCCS	[M+H]+	131.3	32859911
AllCCS	[M+H-H2O]+	126.7	32859911
AllCCS	[M+NH4]+	135.5	32859911
AllCCS	[M+Na]+	136.8	32859911
AllCCS	[M-H]-	128.5	32859911
AllCCS	[M+Na-2H]-	129.9	32859911
AllCCS	[M+HCOO]-	131.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	2.28 minutes	32390414
Predicted by Siyang on May 30, 2022	8.5646 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.65 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	166.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	697.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	289.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	74.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	45.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	252.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	245.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	426.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	577.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	39.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	694.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	170.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	189.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	558.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	382.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	188.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N1-Methyl-4-pyridone-3-carboxamide	CN1C=CC(=O)C(=C1)C(N)=O	1798.2	Standard polar	33892256
N1-Methyl-4-pyridone-3-carboxamide	CN1C=CC(=O)C(=C1)C(N)=O	1572.3	Standard non polar	33892256
N1-Methyl-4-pyridone-3-carboxamide	CN1C=CC(=O)C(=C1)C(N)=O	2042.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N1-Methyl-4-pyridone-3-carboxamide,1TMS,isomer #1	CN1C=CC(=O)C(C(=O)N[Si](C)(C)C)=C1	1665.2	Semi standard non polar	33892256
N1-Methyl-4-pyridone-3-carboxamide,1TMS,isomer #1	CN1C=CC(=O)C(C(=O)N[Si](C)(C)C)=C1	1815.1	Standard non polar	33892256
N1-Methyl-4-pyridone-3-carboxamide,1TMS,isomer #1	CN1C=CC(=O)C(C(=O)N[Si](C)(C)C)=C1	2070.1	Standard polar	33892256
N1-Methyl-4-pyridone-3-carboxamide,2TMS,isomer #1	CN1C=CC(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1	1716.2	Semi standard non polar	33892256
N1-Methyl-4-pyridone-3-carboxamide,2TMS,isomer #1	CN1C=CC(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1	1847.3	Standard non polar	33892256
N1-Methyl-4-pyridone-3-carboxamide,2TMS,isomer #1	CN1C=CC(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1	2009.1	Standard polar	33892256
N1-Methyl-4-pyridone-3-carboxamide,1TBDMS,isomer #1	CN1C=CC(=O)C(C(=O)N[Si](C)(C)C(C)(C)C)=C1	1922.1	Semi standard non polar	33892256
N1-Methyl-4-pyridone-3-carboxamide,1TBDMS,isomer #1	CN1C=CC(=O)C(C(=O)N[Si](C)(C)C(C)(C)C)=C1	2013.0	Standard non polar	33892256
N1-Methyl-4-pyridone-3-carboxamide,1TBDMS,isomer #1	CN1C=CC(=O)C(C(=O)N[Si](C)(C)C(C)(C)C)=C1	2210.6	Standard polar	33892256
N1-Methyl-4-pyridone-3-carboxamide,2TBDMS,isomer #1	CN1C=CC(=O)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	2202.4	Semi standard non polar	33892256
N1-Methyl-4-pyridone-3-carboxamide,2TBDMS,isomer #1	CN1C=CC(=O)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	2236.1	Standard non polar	33892256
N1-Methyl-4-pyridone-3-carboxamide,2TBDMS,isomer #1	CN1C=CC(=O)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	2209.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N1-Methyl-4-pyridone-3-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zg0-4900000000-20331ed897c9e0a9fc31	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1-Methyl-4-pyridone-3-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1-Methyl-4-pyridone-3-carboxamide 30V, Positive-QTOF	splash10-0006-9200000000-1cb822771a6ad4a05575	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1-Methyl-4-pyridone-3-carboxamide 0V, Positive-QTOF	splash10-0udr-0900000000-1d0361e9faeabeb71262	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1-Methyl-4-pyridone-3-carboxamide 10V, Positive-QTOF	splash10-000i-0900000000-6f959701aa7326eb0c63	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1-Methyl-4-pyridone-3-carboxamide 0V, Positive-QTOF	splash10-0udr-0900000000-208827e4de225e9d8d63	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1-Methyl-4-pyridone-3-carboxamide 10V, Positive-QTOF	splash10-000i-0900000000-f55ef59743379eae48ba	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1-Methyl-4-pyridone-3-carboxamide 30V, Positive-QTOF	splash10-0006-9200000000-ae1cfccb1887632aa147	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1-Methyl-4-pyridone-3-carboxamide 20V, Positive-QTOF	splash10-000i-4900000000-63099c0a130f1a93fd19	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1-Methyl-4-pyridone-3-carboxamide 10V, Positive-QTOF	splash10-000i-0900000000-081f0ec3c9d46b1b3bd8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1-Methyl-4-pyridone-3-carboxamide 30V, Positive-QTOF	splash10-0006-9200000000-050f4f2282bac4a4ede9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N1-Methyl-4-pyridone-3-carboxamide 40V, Positive-QTOF	splash10-0006-9000000000-39816589e8ae9e5f8604	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-Methyl-4-pyridone-3-carboxamide 10V, Positive-QTOF	splash10-0udi-0900000000-584bee8b1d116d28ad72	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-Methyl-4-pyridone-3-carboxamide 20V, Positive-QTOF	splash10-0w2i-0900000000-9b1ca159ad8a687a6449	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-Methyl-4-pyridone-3-carboxamide 40V, Positive-QTOF	splash10-0ab9-9500000000-8c23a4085269713574de	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-Methyl-4-pyridone-3-carboxamide 10V, Negative-QTOF	splash10-0udi-0900000000-fdc0b46552431f575ba6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-Methyl-4-pyridone-3-carboxamide 20V, Negative-QTOF	splash10-0pb9-2900000000-280bfbe85df4a0da0894	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-Methyl-4-pyridone-3-carboxamide 40V, Negative-QTOF	splash10-0pbc-9200000000-ca4c67126b692467c9ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-Methyl-4-pyridone-3-carboxamide 10V, Positive-QTOF	splash10-000i-0900000000-7d7c2fb30321be106dba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-Methyl-4-pyridone-3-carboxamide 20V, Positive-QTOF	splash10-052r-0900000000-5da27f9f442b311a97fc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-Methyl-4-pyridone-3-carboxamide 40V, Positive-QTOF	splash10-0a59-9500000000-02d654c5564e7e65df73	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-Methyl-4-pyridone-3-carboxamide 10V, Negative-QTOF	splash10-0udi-0900000000-222319115ca49603e9d0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-Methyl-4-pyridone-3-carboxamide 20V, Negative-QTOF	splash10-0a4i-0900000000-2682511e81f9b8e4a101	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-Methyl-4-pyridone-3-carboxamide 40V, Negative-QTOF	splash10-0zfr-9200000000-ecbc5d1685a2efb1bb50	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Nicotinate and nicotinamide metabolism	Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Blood	Detected and Quantified	0.26 +/- 0.09 uM	Adult (>18 years old)	Both	Normal	22626821	details
Urine	Detected and Quantified	2.8 (1.4-7.0) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	13692332	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	4.19 +/- 3.10 uM	Adult (>18 years old)	Both	uremia	22626821	details

Associated Disorders and Diseases

Disease References

Uremia
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 ]

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023331

KNApSAcK ID

Not Available

Chemspider ID

389671

KEGG Compound ID

C05843

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440810

PDB ID

Not Available

ChEBI ID

27838

Food Biomarker Ontology

Not Available

VMH ID

M02506

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Chaykin, Sterling. Biosynthesis of N-methyl-4-pyridone-3-carboxamide. Biochimica et Biophysica Acta, General Subjects (1964), 82(3), 633-4.

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]
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 ]

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 → N1-Methyl-4-pyridone-3-carboxamide + Hydrogen peroxide + Hydrogen Ion	details

Showing metabocard for N1-Methyl-4-pyridone-3-carboxamide (HMDB0004194)

MOL for HMDB0004194 (N1-Methyl-4-pyridone-3-carboxamide)

3D MOL for HMDB0004194 (N1-Methyl-4-pyridone-3-carboxamide)

3D SDF for HMDB0004194 (N1-Methyl-4-pyridone-3-carboxamide)

3D-SDF for HMDB0004194 (N1-Methyl-4-pyridone-3-carboxamide)

PDB for HMDB0004194 (N1-Methyl-4-pyridone-3-carboxamide)

3D PDB for HMDB0004194 (N1-Methyl-4-pyridone-3-carboxamide)

SMILES for HMDB0004194 (N1-Methyl-4-pyridone-3-carboxamide)

INCHI for HMDB0004194 (N1-Methyl-4-pyridone-3-carboxamide)

Structure for HMDB0004194 (N1-Methyl-4-pyridone-3-carboxamide)

3D Structure for HMDB0004194 (N1-Methyl-4-pyridone-3-carboxamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

Reactions