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Showing metabocard for N-Methylene-ethenamine (HMDB0061870)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2014-10-08 15:56:16 UTC
Update Date2023-02-21 17:30:29 UTC
HMDB IDHMDB0061870
Secondary Accession Numbers
  • HMDB61870
Metabolite Identification
Common NameN-Methylene-ethenamine
DescriptionN-Methylene-ethenamine belongs to the class of organic compounds known as propargyl-type 1,3-dipolar organic compounds. These are organic 1,3-dipolar compounds with the general structure X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O). N-Methylene-ethenamine is a very strong basic compound (based on its pKa).
Structure
Data?1677000629
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061870 (N-Methylene-ethenamine)


  Mrv0541 10081412332D          

  4  3  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
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  4  3  1  0  0  0  0
M  END
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3D MOL for HMDB0061870 (N-Methylene-ethenamine)

HMDB0061870
     RDKit          3D
N-Methylene-ethenamine
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.6625   -0.0078   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637   -0.3739    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    0.5589    0.5128 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    0.3550    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    1.0311   -0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4557   -0.7157   -0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -1.4169    0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    1.0841    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -0.5149   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  1  5  1  0
  1  6  1  0
  2  7  1  0
  4  8  1  0
  4  9  1  0
M  END
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3D SDF for HMDB0061870 (N-Methylene-ethenamine)


  Mrv0541 10081412332D          

  4  3  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
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061870

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CN=C

> <INCHI_IDENTIFIER>
InChI=1S/C3H5N/c1-3-4-2/h3H,1-2H2

> <INCHI_KEY>
TUVFMMNANXKTRP-UHFFFAOYSA-N

> <FORMULA>
C3H5N

> <MOLECULAR_WEIGHT>
55.0785

> <EXACT_MASS>
55.042199165

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
6.151530657333802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethenyl(methylidene)amine

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.2740365703333333

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.644131689765905

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
16.953

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethenyl(methylidene)amine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061870 (N-Methylene-ethenamine)

HMDB0061870
     RDKit          3D
N-Methylene-ethenamine
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.6625   -0.0078   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637   -0.3739    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    0.5589    0.5128 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    0.3550    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    1.0311   -0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4557   -0.7157   -0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -1.4169    0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    1.0841    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -0.5149   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  1  5  1  0
  1  6  1  0
  2  7  1  0
  4  8  1  0
  4  9  1  0
M  END
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PDB for HMDB0061870 (N-Methylene-ethenamine)

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   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
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    4                                                       
CONECT    4    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0061870 (N-Methylene-ethenamine)

COMPND    HMDB0061870
HETATM    1  C1  UNL     1      -1.662  -0.008  -0.112  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.464  -0.374   0.278  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.568   0.559   0.513  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.724   0.355   0.007  1.00  0.00           C  
HETATM    5  H1  UNL     1      -1.878   1.031  -0.261  1.00  0.00           H  
HETATM    6  H2  UNL     1      -2.456  -0.716  -0.294  1.00  0.00           H  
HETATM    7  H3  UNL     1      -0.258  -1.417   0.424  1.00  0.00           H  
HETATM    8  H4  UNL     1       2.495   1.084   0.202  1.00  0.00           H  
HETATM    9  H5  UNL     1       1.931  -0.515  -0.598  1.00  0.00           H  
CONECT    1    2    2    5    6
CONECT    2    3    7
CONECT    3    4    4
CONECT    4    8    9
END
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SMILES for HMDB0061870 (N-Methylene-ethenamine)

C=CN=C
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INCHI for HMDB0061870 (N-Methylene-ethenamine)

InChI=1S/C3H5N/c1-3-4-2/h3H,1-2H2
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC3H5N
Average Molecular Weight55.0785
Monoisotopic Molecular Weight55.042199165
IUPAC Nameethenyl(methylidene)amine
Traditional Nameethenyl(methylidene)amine
CAS Registry NumberNot Available
SMILES
C=CN=C
InChI Identifier
InChI=1S/C3H5N/c1-3-4-2/h3H,1-2H2
InChI KeyTUVFMMNANXKTRP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as propargyl-type 1,3-dipolar organic compounds. These are organic 1,3-dipolar compounds with the general structure X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O).
KingdomOrganic compounds
Super ClassOrganic 1,3-dipolar compounds
ClassPropargyl-type 1,3-dipolar organic compounds
Sub ClassNot Available
Direct ParentPropargyl-type 1,3-dipolar organic compounds
Alternative Parents
Substituents
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Imine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
PropertyValueSource
Water Solubility1.48 g/LALOGPS
logP0.87ALOGPS
logP0.27ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)11.64ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity16.95 m³·mol⁻¹ChemAxon
Polarizability6.15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+117.33830932474
DeepCCS[M-H]-115.44330932474
DeepCCS[M-2H]-150.72330932474
DeepCCS[M+Na]+125.12530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Methylene-ethenamineC=CN=C824.4Standard polar33892256
N-Methylene-ethenamineC=CN=C480.2Standard non polar33892256
N-Methylene-ethenamineC=CN=C474.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Methylene-ethenamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-c006904c81f309dcbe462017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methylene-ethenamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylene-ethenamine 10V, Positive-QTOFsplash10-0a4i-9000000000-c4cb8a906e79c7a21dc72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylene-ethenamine 20V, Positive-QTOFsplash10-0a4i-9000000000-9671dd80c3b20664444d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylene-ethenamine 40V, Positive-QTOFsplash10-056u-9000000000-67a0eff707a8f48847122017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylene-ethenamine 10V, Negative-QTOFsplash10-0udi-9000000000-80a0901bdabac1fbfaf52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylene-ethenamine 20V, Negative-QTOFsplash10-0udi-9000000000-fd6b6c28acc2564c1a472017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylene-ethenamine 40V, Negative-QTOFsplash10-0ufr-9000000000-05688d50e9a9bd9c14942017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylene-ethenamine 10V, Positive-QTOFsplash10-0a4i-9000000000-29f9d0ca1a1b141ffd592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylene-ethenamine 20V, Positive-QTOFsplash10-0a4i-9000000000-29f9d0ca1a1b141ffd592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylene-ethenamine 40V, Positive-QTOFsplash10-0a4i-9000000000-753a0b4cfd146680b7372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylene-ethenamine 10V, Negative-QTOFsplash10-0udi-9000000000-c04b4f6485cd7d7ec83d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylene-ethenamine 20V, Negative-QTOFsplash10-0udi-9000000000-c04b4f6485cd7d7ec83d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylene-ethenamine 40V, Negative-QTOFsplash10-0udi-9000000000-c04b4f6485cd7d7ec83d2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 LinkNot Available
METLIN IDNot Available
PubChem Compound37987
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 ReferencesNot Available