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Showing metabocard for N,N'-Methylenebisacrylamide (HMDB0255276)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:52:48 UTC
Update Date2022-11-23 22:29:17 UTC
HMDB IDHMDB0255276
Secondary Accession NumbersNone
Metabolite Identification
Common NameN,N'-Methylenebisacrylamide
DescriptionN,N'-METHYLENEBISACRYLAMIDE, also known as N,n'-methylene-bis(acrylamide), belongs to the class of organic compounds known as acrylic acids and derivatives. These are organic compounds containing acrylic acid CH2=CHCO2H or a derivative thereof. Based on a literature review a significant number of articles have been published on N,N'-METHYLENEBISACRYLAMIDE. This compound has been identified in human blood as reported by (PMID: 31557052 ). N,n'-methylenebisacrylamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N,N'-Methylenebisacrylamide 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 HMDB0255276 (N,N'-Methylenebisacrylamide)

  Mrv1572004191602392D          

 11 10  0  0  0  0            999 V2000
   -2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    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 N   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
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  4  0  0  0
  8  6  2  0  0  0  0
  9  5  1  4  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
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3D MOL for HMDB0255276 (N,N'-Methylenebisacrylamide)

HMDB0255276
     RDKit          3D
N,N'-METHYLENEBISACRYLAMIDE
 21 20  0  0  0  0  0  0  0  0999 V2000
    4.1659    0.3495   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086    0.8709   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547    0.7991   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    1.3558    0.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730    0.2459   -1.1609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468    0.2121   -1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540   -0.7199   -0.3071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321   -0.6676   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670    0.2271   -0.8025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602   -1.6100    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523   -1.6287    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147   -0.1329   -1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395    0.3750   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    1.3338    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    2.3295    1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691   -0.0648   -2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107    1.2126   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    1.1109   -0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551   -2.3447    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4729   -0.9166    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781   -2.3369    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  3
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  6 16  1  0
  6 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
 11 21  1  0
M  END
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3D SDF for HMDB0255276 (N,N'-Methylenebisacrylamide)

  Mrv1572004191602392D          

 11 10  0  0  0  0            999 V2000
   -2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    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 N   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
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  4  0  0  0
  8  6  2  0  0  0  0
  9  5  1  4  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255276

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(C=C)=NCN=C(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2O2/c1-3-6(10)8-5-9-7(11)4-2/h3-4H,1-2,5H2,(H,8,10)(H,9,11)

> <INCHI_KEY>
ZIUHHBKFKCYYJD-UHFFFAOYSA-N

> <FORMULA>
C7H10N2O2

> <MOLECULAR_WEIGHT>
154.169

> <EXACT_MASS>
154.07422757

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.10081012493623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{[(1-hydroxyprop-2-en-1-ylidene)amino]methyl}prop-2-enimidic acid

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
1.4771457423333334

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.0584946514219675

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.24702568019548

> <JCHEM_PKA_STRONGEST_BASIC>
2.2910561945009764

> <JCHEM_POLAR_SURFACE_AREA>
65.18

> <JCHEM_REFRACTIVITY>
41.9045

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[(1-hydroxyprop-2-en-1-ylidene)amino]methyl}prop-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0255276 (N,N'-Methylenebisacrylamide)

HMDB0255276
     RDKit          3D
N,N'-METHYLENEBISACRYLAMIDE
 21 20  0  0  0  0  0  0  0  0999 V2000
    4.1659    0.3495   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086    0.8709   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547    0.7991   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    1.3558    0.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730    0.2459   -1.1609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468    0.2121   -1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540   -0.7199   -0.3071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321   -0.6676   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670    0.2271   -0.8025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602   -1.6100    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523   -1.6287    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147   -0.1329   -1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395    0.3750   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    1.3338    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    2.3295    1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691   -0.0648   -2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107    1.2126   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    1.1109   -0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551   -2.3447    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4729   -0.9166    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781   -2.3369    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  2  3
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  6 16  1  0
  6 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0255276 (N,N'-Methylenebisacrylamide)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -5.390   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.620   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.080   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -2.310  -1.334   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -2.310   1.334   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    6                                                       
CONECT    4    2    7                                                       
CONECT    5    8    9                                                       
CONECT    6    3    8   10                                                  
CONECT    7    4    9   11                                                  
CONECT    8    5    6                                                       
CONECT    9    5    7                                                       
CONECT   10    6                                                            
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0255276 (N,N'-Methylenebisacrylamide)

COMPND    HMDB0255276
HETATM    1  C1  UNL     1       4.166   0.349  -0.976  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.409   0.871  -0.032  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.955   0.799  -0.160  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.200   1.356   0.848  1.00  0.00           O  
HETATM    5  N1  UNL     1       1.373   0.246  -1.161  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.047   0.212  -1.221  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.654  -0.720  -0.307  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.932  -0.668  -0.150  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.767   0.227  -0.802  1.00  0.00           O  
HETATM   10  C6  UNL     1      -2.560  -1.610   0.776  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.852  -1.629   0.997  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.715  -0.133  -1.848  1.00  0.00           H  
HETATM   13  H2  UNL     1       5.240   0.375  -0.931  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.898   1.334   0.805  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.384   2.329   1.073  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.369  -0.065  -2.266  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.511   1.213  -1.015  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.939   1.111  -0.313  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.955  -2.345   1.324  1.00  0.00           H  
HETATM   20  H9  UNL     1      -4.473  -0.917   0.471  1.00  0.00           H  
HETATM   21  H10 UNL     1      -4.278  -2.337   1.686  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4    5    5
CONECT    4   15
CONECT    5    6
CONECT    6    7   16   17
CONECT    7    8    8
CONECT    8    9   10
CONECT    9   18
CONECT   10   11   11   19
CONECT   11   20   21
END
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SMILES for HMDB0255276 (N,N'-Methylenebisacrylamide)

OC(C=C)=NCN=C(O)C=C
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INCHI for HMDB0255276 (N,N'-Methylenebisacrylamide)

InChI=1S/C7H10N2O2/c1-3-6(10)8-5-9-7(11)4-2/h3-4H,1-2,5H2,(H,8,10)(H,9,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N,N'-methylene-bis(acrylamide)MeSH
N,N'-methylenebis-2-propenamideMeSH
Methylene bisacrylamideMeSH
N,N'-methylenebisacrylamideMeSH
N-{[(1-hydroxyprop-2-en-1-ylidene)amino]methyl}prop-2-enimidateGenerator
Chemical FormulaC7H10N2O2
Average Molecular Weight154.169
Monoisotopic Molecular Weight154.07422757
IUPAC NameN-{[(1-hydroxyprop-2-en-1-ylidene)amino]methyl}prop-2-enimidic acid
Traditional NameN-{[(1-hydroxyprop-2-en-1-ylidene)amino]methyl}prop-2-enimidic acid
CAS Registry NumberNot Available
SMILES
OC(C=C)=NCN=C(O)C=C
InChI Identifier
InChI=1S/C7H10N2O2/c1-3-6(10)8-5-9-7(11)4-2/h3-4H,1-2,5H2,(H,8,10)(H,9,11)
InChI KeyZIUHHBKFKCYYJD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acrylic acids and derivatives. These are organic compounds containing acrylic acid CH2=CHCO2H or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAcrylic acids and derivatives
Direct ParentAcrylic acids and derivatives
Alternative Parents
Substituents
  • Acrylic acid or derivatives
  • Secondary carboxylic acid amide
  • Carboxamide group
  • 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 DescriptorsNot Available
Ontology
Not AvailableNot 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 ID7750
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8041
PDB IDNot Available
ChEBI IDNot Available
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 ]