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Showing metabocard for N-Methylacetamide (HMDB0255184)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:45:43 UTC
Update Date2022-11-23 22:29:17 UTC
HMDB IDHMDB0255184
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Methylacetamide
DescriptionN-methylacetamide, also known as acetylmethylamine, 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-methylacetamide is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on N-methylacetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-methylacetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Methylacetamide 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 HMDB0255184 (N-Methylacetamide)

  Mrv0541 05041408332D          

  5  4  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  4  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
M  END
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3D MOL for HMDB0255184 (N-Methylacetamide)

HMDB0255184
     RDKit          3D
N-METHYLACETAMIDE
 12 11  0  0  0  0  0  0  0  0999 V2000
    1.9637   -0.0153    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369   -0.5781    0.2265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4179    0.0674   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063   -0.6706   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    1.4046   -0.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107   -0.7093    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004    1.0134    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272    0.0019   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -1.3752   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540    0.0642   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -1.2333    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239    2.0304   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  4  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
M  END
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3D SDF for HMDB0255184 (N-Methylacetamide)

  Mrv0541 05041408332D          

  5  4  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  4  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255184

> <DATABASE_NAME>
hmdb

> <SMILES>
CN=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)

> <INCHI_KEY>
OHLUUHNLEMFGTQ-UHFFFAOYSA-N

> <FORMULA>
C3H7NO

> <MOLECULAR_WEIGHT>
73.0938

> <EXACT_MASS>
73.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.716772962385111

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-methylethanimidic acid

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
0.012991864666666537

> <ALOGPS_LOGS>
-0.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.437901865871565

> <JCHEM_PKA_STRONGEST_BASIC>
6.122087747645233

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
19.8843

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methylethanimidic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0255184 (N-Methylacetamide)

HMDB0255184
     RDKit          3D
N-METHYLACETAMIDE
 12 11  0  0  0  0  0  0  0  0999 V2000
    1.9637   -0.0153    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369   -0.5781    0.2265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4179    0.0674   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063   -0.6706   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    1.4046   -0.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107   -0.7093    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004    1.0134    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272    0.0019   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -1.3752   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540    0.0642   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -1.2333    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239    2.0304   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  4  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
M  END
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PDB for HMDB0255184 (N-Methylacetamide)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    4    5                                                  
CONECT    4    2    3                                                       
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0255184 (N-Methylacetamide)

COMPND    HMDB0255184
HETATM    1  C1  UNL     1       1.964  -0.015   0.243  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.637  -0.578   0.226  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.418   0.067  -0.126  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.706  -0.671  -0.082  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.330   1.405  -0.529  1.00  0.00           O  
HETATM    6  H1  UNL     1       2.611  -0.709   0.821  1.00  0.00           H  
HETATM    7  H2  UNL     1       2.000   1.013   0.653  1.00  0.00           H  
HETATM    8  H3  UNL     1       2.327   0.002  -0.811  1.00  0.00           H  
HETATM    9  H4  UNL     1      -1.694  -1.375  -0.954  1.00  0.00           H  
HETATM   10  H5  UNL     1      -2.554   0.064  -0.171  1.00  0.00           H  
HETATM   11  H6  UNL     1      -1.812  -1.233   0.865  1.00  0.00           H  
HETATM   12  H7  UNL     1      -1.024   2.030  -0.136  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    3
CONECT    3    4    5
CONECT    4    9   10   11
CONECT    5   12
END
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SMILES for HMDB0255184 (N-Methylacetamide)

CN=C(C)O
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INCHI for HMDB0255184 (N-Methylacetamide)

InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
AcetylmethylamineChEBI
MonomethylacetamideChEBI
N-Acetyl-N-methylamineChEBI
N-Methylacetamide sodium saltMeSH
N-Methyl acetamideMeSH
Chemical FormulaC3H7NO
Average Molecular Weight73.0938
Monoisotopic Molecular Weight73.052763851
IUPAC NameN-methylethanimidic acid
Traditional NameN-methylethanimidic acid
CAS Registry NumberNot Available
SMILES
CN=C(C)O
InChI Identifier
InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)
InChI KeyOHLUUHNLEMFGTQ-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
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
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
Predicted Chromatographic Properties
Spectra
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 ID6334
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID87321
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 ]