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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-05-18 14:04:01 UTC

Update Date

2023-02-21 17:18:01 UTC

HMDB ID

HMDB0013704

Secondary Accession Numbers

HMDB13704

Metabolite Identification

Common Name

6-Methylnicotinamide

Description

6-Methylnicotinamide 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. 6-Methylnicotinamide has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 6-methylnicotinamide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6-Methylnicotinamide.

Structure

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

14393052
  Mrv1652304062013002D          

 21 21  0  0  0  0            999 V2000
    3.0790    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934    0.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357    0.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -0.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013704

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]N([H])C(=O)C1=C(N=C([H])C([H])=C1[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2O/c1-2-7-6(8(9)11)4-3-5-10-7/h3-5H,2H2,1H3,(H2,9,11)

> <INCHI_KEY>
GOIWNSRZUNIIRY-UHFFFAOYSA-N

> <FORMULA>
C8H10N2O

> <MOLECULAR_WEIGHT>
150.1778

> <EXACT_MASS>
150.079312952

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.67045743820218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylpyridine-3-carboxamide

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
0.4381196993333334

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.750026909518901

> <JCHEM_PKA_STRONGEST_BASIC>
4.401992778185274

> <JCHEM_POLAR_SURFACE_AREA>
55.980000000000004

> <JCHEM_REFRACTIVITY>
42.197900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylpyridine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 14393052                                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  O   UNK     0       5.747   2.218   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       5.747  -2.402   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       8.415   2.218   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.747  -0.862   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414  -0.092   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.081  -0.092   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.080  -0.862   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.415  -0.862   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.415  -2.402   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.081   1.448   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.081  -3.172   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       5.028   0.639   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       3.800   0.639   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       2.603  -0.036   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       2.253  -1.340   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       3.557  -1.689   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       9.242  -0.385   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       9.242  -2.880   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       7.081  -4.127   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       8.415   3.172   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       9.242   1.740   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2    4   11                                                       
CONECT    3   10   20   21                                                  
CONECT    4    2    5    6                                                  
CONECT    5    4    7   12   13                                             
CONECT    6    4    8   10                                                  
CONECT    7    5   14   15   16                                             
CONECT    8    6    9   17                                                  
CONECT    9    8   11   18                                                  
CONECT   10    1    3    6                                                  
CONECT   11    2    9   19                                                  
CONECT   12    5                                                            
CONECT   13    5                                                            
CONECT   14    7                                                            
CONECT   15    7                                                            
CONECT   16    7                                                            
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   11                                                            
CONECT   20    3                                                            
CONECT   21    3                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Ethylpyridine-3-carboximidate	HMDB

Chemical Formula

C₈H₁₀N₂O

Average Molecular Weight

150.1778

Monoisotopic Molecular Weight

150.079312952

IUPAC Name

2-ethylpyridine-3-carboxamide

Traditional Name

2-ethylpyridine-3-carboxamide

CAS Registry Number

6960-22-1

SMILES

[H]N([H])C(=O)C1=C(N=C([H])C([H])=C1[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C8H10N2O/c1-2-7-6(8(9)11)4-3-5-10-7/h3-5H,2H2,1H3,(H2,9,11)

InChI Key

GOIWNSRZUNIIRY-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
Heteroaromatic compound
Primary carboxylic acid amide
Carboxamide group
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 18439883)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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	27.9 g/L	ALOGPS
logP	0.48	ALOGPS
logP	0.44	ChemAxon
logS	-0.73	ALOGPS
pKa (Strongest Acidic)	13.75	ChemAxon
pKa (Strongest Basic)	4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.98 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	42.2 m³·mol⁻¹	ChemAxon
Polarizability	15.67 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]+	131.55	31661259
DarkChem	[M-H]-	131.037	31661259
DeepCCS	[M+H]+	142.736	30932474
DeepCCS	[M-H]-	140.285	30932474
DeepCCS	[M-2H]-	174.83	30932474
DeepCCS	[M+Na]+	150.547	30932474
AllCCS	[M+H]+	132.6	32859911
AllCCS	[M+H-H2O]+	128.3	32859911
AllCCS	[M+NH4]+	136.7	32859911
AllCCS	[M+Na]+	137.9	32859911
AllCCS	[M-H]-	130.7	32859911
AllCCS	[M+Na-2H]-	132.1	32859911
AllCCS	[M+HCOO]-	133.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Methylnicotinamide	[H]N([H])C(=O)C1=C(N=C([H])C([H])=C1[H])C([H])([H])C([H])([H])[H]	1966.7	Standard polar	33892256
6-Methylnicotinamide	[H]N([H])C(=O)C1=C(N=C([H])C([H])=C1[H])C([H])([H])C([H])([H])[H]	1320.9	Standard non polar	33892256
6-Methylnicotinamide	[H]N([H])C(=O)C1=C(N=C([H])C([H])=C1[H])C([H])([H])C([H])([H])[H]	1192.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Methylnicotinamide,1TMS,isomer #1	CCC1=NC=CC=C1C(=O)N[Si](C)(C)C	1515.5	Semi standard non polar	33892256
6-Methylnicotinamide,1TMS,isomer #1	CCC1=NC=CC=C1C(=O)N[Si](C)(C)C	1566.6	Standard non polar	33892256
6-Methylnicotinamide,1TMS,isomer #1	CCC1=NC=CC=C1C(=O)N[Si](C)(C)C	1949.0	Standard polar	33892256
6-Methylnicotinamide,2TMS,isomer #1	CCC1=NC=CC=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C	1561.3	Semi standard non polar	33892256
6-Methylnicotinamide,2TMS,isomer #1	CCC1=NC=CC=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C	1644.9	Standard non polar	33892256
6-Methylnicotinamide,2TMS,isomer #1	CCC1=NC=CC=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C	1910.4	Standard polar	33892256
6-Methylnicotinamide,1TBDMS,isomer #1	CCC1=NC=CC=C1C(=O)N[Si](C)(C)C(C)(C)C	1734.3	Semi standard non polar	33892256
6-Methylnicotinamide,1TBDMS,isomer #1	CCC1=NC=CC=C1C(=O)N[Si](C)(C)C(C)(C)C	1756.8	Standard non polar	33892256
6-Methylnicotinamide,1TBDMS,isomer #1	CCC1=NC=CC=C1C(=O)N[Si](C)(C)C(C)(C)C	2103.1	Standard polar	33892256
6-Methylnicotinamide,2TBDMS,isomer #1	CCC1=NC=CC=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2016.4	Semi standard non polar	33892256
6-Methylnicotinamide,2TBDMS,isomer #1	CCC1=NC=CC=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2036.8	Standard non polar	33892256
6-Methylnicotinamide,2TBDMS,isomer #1	CCC1=NC=CC=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2123.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methylnicotinamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zgs-2900000000-69039aaba28fe2c5cc20	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methylnicotinamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methylnicotinamide 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylnicotinamide 10V, Positive-QTOF	splash10-0udi-0900000000-78e7ca59b108e850eba5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylnicotinamide 20V, Positive-QTOF	splash10-053r-0900000000-0d283c0cce4af4aaa2a0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylnicotinamide 40V, Positive-QTOF	splash10-053u-9700000000-bd27c9bce9992c70fb3d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylnicotinamide 10V, Negative-QTOF	splash10-0002-0900000000-6dccba72a791436c38b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylnicotinamide 20V, Negative-QTOF	splash10-0a4j-1900000000-ecdebe4578e17ece0d0a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylnicotinamide 40V, Negative-QTOF	splash10-0006-9200000000-436a6c361200da64e240	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylnicotinamide 10V, Positive-QTOF	splash10-001i-0900000000-c1bf6fb8c2918f676802	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylnicotinamide 20V, Positive-QTOF	splash10-053r-1900000000-1e2df148de406ad6c6c4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylnicotinamide 40V, Positive-QTOF	splash10-0pbc-9300000000-f5cb03f452e782fabdfa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylnicotinamide 10V, Negative-QTOF	splash10-0002-2900000000-925ce1ae2c782007e49c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylnicotinamide 20V, Negative-QTOF	splash10-0006-9400000000-c29bb97c981b5b74cac9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylnicotinamide 40V, Negative-QTOF	splash10-0006-9000000000-11172121938ecc678364	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

Not Available

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Not Available	Male	Normal	18439883	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111643

KNApSAcK ID

Not Available

Chemspider ID

10549642

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Methylnicotinamide

METLIN ID

Not Available

PubChem Compound

14393052

PDB ID

Not Available

ChEBI ID

88954

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 6-Methylnicotinamide (HMDB0013704)

MOL for HMDB0013704 (6-Methylnicotinamide)

3D MOL for HMDB0013704 (6-Methylnicotinamide)

3D SDF for HMDB0013704 (6-Methylnicotinamide)

3D-SDF for HMDB0013704 (6-Methylnicotinamide)

PDB for HMDB0013704 (6-Methylnicotinamide)

3D PDB for HMDB0013704 (6-Methylnicotinamide)

SMILES for HMDB0013704 (6-Methylnicotinamide)

INCHI for HMDB0013704 (6-Methylnicotinamide)

Structure for HMDB0013704 (6-Methylnicotinamide)

3D Structure for HMDB0013704 (6-Methylnicotinamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra