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Showing metabocard for Methacrylamide (HMDB0254513)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:50:58 UTC
Update Date2022-11-23 22:29:16 UTC
HMDB IDHMDB0254513
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethacrylamide
Descriptionmethacrylamide belongs to the class of organic compounds known as primary carboxylic acid amides. Primary carboxylic acid amides are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2. methacrylamide is an extremely weak basic (essentially neutral) compound (based on its pKa). Methacrylamide is an industrial chemical used in the production of polymers and copolymers. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methacrylamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methacrylamide 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 HMDB0254513 (Methacrylamide)

  Mrv1533004181500242D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    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
    1.2375   -0.7145    0.0000 O   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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
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3D MOL for HMDB0254513 (Methacrylamide)

HMDB0254513
     RDKit          3D
METHACRYLAMIDE
 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.0875    0.9465   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601    0.1310   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385   -0.0600    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204   -0.6051    0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0725   -0.4849    0.1170 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167   -1.3859    1.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277    1.0680   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408    1.5255   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158    0.1533   -0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368   -1.0703    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697    0.6603    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499   -0.0522    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620   -0.8264   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  5 12  1  0
  5 13  1  0
M  END
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3D SDF for HMDB0254513 (Methacrylamide)

  Mrv1533004181500242D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    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
    1.2375   -0.7145    0.0000 O   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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254513

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO/c1-3(2)4(5)6/h1H2,2H3,(H2,5,6)

> <INCHI_KEY>
FQPSGWSUVKBHSU-UHFFFAOYSA-N

> <FORMULA>
C4H7NO

> <MOLECULAR_WEIGHT>
85.106

> <EXACT_MASS>
85.052763849

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.780945010072147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylprop-2-enamide

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
0.12155516833333338

> <ALOGPS_LOGS>
0.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.770420012368252

> <JCHEM_PKA_STRONGEST_BASIC>
-0.07692139534918818

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
23.4707

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methacrylamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0254513 (Methacrylamide)

HMDB0254513
     RDKit          3D
METHACRYLAMIDE
 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.0875    0.9465   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601    0.1310   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385   -0.0600    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204   -0.6051    0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0725   -0.4849    0.1170 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167   -1.3859    1.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277    1.0680   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408    1.5255   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158    0.1533   -0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368   -1.0703    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697    0.6603    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499   -0.0522    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620   -0.8264   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  5 12  1  0
  5 13  1  0
M  END
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PDB for HMDB0254513 (Methacrylamide)

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0254513 (Methacrylamide)

COMPND    HMDB0254513
HETATM    1  C1  UNL     1      -0.087   0.946  -1.093  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.360   0.131  -0.098  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.738  -0.060   0.402  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.720  -0.605   0.530  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.072  -0.485   0.117  1.00  0.00           N  
HETATM    6  O1  UNL     1       0.417  -1.386   1.491  1.00  0.00           O  
HETATM    7  H1  UNL     1       0.928   1.068  -1.439  1.00  0.00           H  
HETATM    8  H2  UNL     1      -0.841   1.525  -1.607  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.516   0.153  -0.355  1.00  0.00           H  
HETATM   10  H4  UNL     1      -1.837  -1.070   0.848  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.870   0.660   1.254  1.00  0.00           H  
HETATM   12  H6  UNL     1       2.750  -0.052   0.762  1.00  0.00           H  
HETATM   13  H7  UNL     1       2.362  -0.826  -0.812  1.00  0.00           H  
CONECT    1    2    2    7    8
CONECT    2    3    4
CONECT    3    9   10   11
CONECT    4    5    6    6
CONECT    5   12   13
END
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SMILES for HMDB0254513 (Methacrylamide)

CC(=C)C(N)=O
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INCHI for HMDB0254513 (Methacrylamide)

InChI=1S/C4H7NO/c1-3(2)4(5)6/h1H2,2H3,(H2,5,6)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-MethylacrylamideChEBI
alpha-Methyl acrylic amideChEBI
Methacrylic acid amideChEBI
Methacrylic amideChEBI
a-Methyl acrylic amideGenerator
Α-methyl acrylic amideGenerator
Methacrylate amideGenerator
Chemical FormulaC4H7NO
Average Molecular Weight85.106
Monoisotopic Molecular Weight85.052763849
IUPAC Name2-methylprop-2-enamide
Traditional Namemethacrylamide
CAS Registry NumberNot Available
SMILES
CC(=C)C(N)=O
InChI Identifier
InChI=1S/C4H7NO/c1-3(2)4(5)6/h1H2,2H3,(H2,5,6)
InChI KeyFQPSGWSUVKBHSU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as primary carboxylic acid amides. Primary carboxylic acid amides are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentPrimary carboxylic acid amides
Alternative Parents
Substituents
  • Primary carboxylic acid amide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethacrylamide
METLIN IDNot Available
PubChem Compound6595
PDB IDNot Available
ChEBI ID51759
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 ]