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Showing metabocard for N-Methylformamide (HMDB0001122)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:27 UTC
HMDB IDHMDB0001122
Secondary Accession Numbers
  • HMDB01122
Metabolite Identification
Common NameN-Methylformamide
DescriptionN-Methylformamide, also known as HCONHCH3 or NMF, belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group). N-Methylformamide 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 N-methylformamide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on N-Methylformamide.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001122 (N-Methylformamide)

  Mrv0541 02231218562D          

  4  3  0  0  0  0            999 V2000
   14.3009   -5.3214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0154   -5.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0154   -6.5589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5864   -5.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
M  END
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3D MOL for HMDB0001122 (N-Methylformamide)

HMDB0001122
     RDKit          3D
N-Methylformamide
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.0795    0.1982    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291   -0.5121   -0.0243 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    0.0608    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215    1.2445    0.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114    1.0346    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585   -0.5177    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6245    0.4975   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207   -1.5106   -0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -0.4953   -0.2258 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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
M  END
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3D SDF for HMDB0001122 (N-Methylformamide)

  Mrv0541 02231218562D          

  4  3  0  0  0  0            999 V2000
   14.3009   -5.3214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0154   -5.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0154   -6.5589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5864   -5.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001122

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)

> <INCHI_KEY>
ATHHXGZTWNVVOU-UHFFFAOYSA-N

> <FORMULA>
C2H5NO

> <MOLECULAR_WEIGHT>
59.0672

> <EXACT_MASS>
59.037113787

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
5.75540955627049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-methylformamide

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-0.8553109703333334

> <ALOGPS_LOGS>
0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.54298091278144

> <JCHEM_PKA_STRONGEST_BASIC>
-0.842484936384209

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
14.8721

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylformamide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0001122 (N-Methylformamide)

HMDB0001122
     RDKit          3D
N-Methylformamide
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.0795    0.1982    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291   -0.5121   -0.0243 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    0.0608    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215    1.2445    0.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114    1.0346    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585   -0.5177    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6245    0.4975   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207   -1.5106   -0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -0.4953   -0.2258 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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
M  END
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PDB for HMDB0001122 (N-Methylformamide)

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  N   UNK     0      26.695  -9.933   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      28.029 -10.703   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      28.029 -12.243   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      25.361 -10.703   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    1                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0001122 (N-Methylformamide)

COMPND    HMDB0001122
HETATM    1  C1  UNL     1      -1.079   0.198   0.319  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.129  -0.512  -0.024  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.416   0.061   0.036  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.521   1.245   0.406  1.00  0.00           O  
HETATM    5  H1  UNL     1      -0.911   1.035   1.017  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.759  -0.518   0.855  1.00  0.00           H  
HETATM    7  H3  UNL     1      -1.624   0.498  -0.598  1.00  0.00           H  
HETATM    8  H4  UNL     1       0.021  -1.511  -0.334  1.00  0.00           H  
HETATM    9  H5  UNL     1       2.287  -0.495  -0.226  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    8
CONECT    3    4    4    9
END
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SMILES for HMDB0001122 (N-Methylformamide)

CNC=O
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INCHI for HMDB0001122 (N-Methylformamide)

InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
HCONHCH3ChEBI
MethylformamideChEBI
MonomethylformamideChEBI
N-Methyl-formamideChEBI
N-MonomethylformamideChEBI
NMFChEBI
N-MethylformamideKEGG
Chemical FormulaC2H5NO
Average Molecular Weight59.0672
Monoisotopic Molecular Weight59.037113787
IUPAC NameN-methylformamide
Traditional Namemethylformamide
CAS Registry Number123-39-7
SMILES
CNC=O
InChI Identifier
InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)
InChI KeyATHHXGZTWNVVOU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboximidic acids and derivatives
Sub ClassCarboximidic acids
Direct ParentCarboximidic acids
Alternative Parents
Substituents
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-3.8 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mL at 25 °CNot Available
LogP-0.97HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022436
KNApSAcK IDNot Available
Chemspider ID28994
KEGG Compound IDC11489
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkN-Methylformamide
METLIN IDNot Available
PubChem Compound31254
PDB IDNot Available
ChEBI ID7438
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. Shieh DB, Chen CC, Shih TS, Tai HM, Wei YH, Chang HY: Mitochondrial DNA alterations in blood of the humans exposed to N,N-dimethylformamide. Chem Biol Interact. 2007 Feb 20;165(3):211-9. Epub 2006 Dec 20. [PubMed:17254560 ]
  2. Mraz J, Cimlova J, Stransky V, Nohova H, Kicova R, Simek P: N-Methylcarbamoyl-lysine adduct in globin: a new metabolic product and potential biomarker of N, N-dimethylformamide in humans. Toxicol Lett. 2006 Apr 10;162(2-3):211-8. Epub 2005 Nov 14. [PubMed:16289959 ]