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Showing NP-Card for N6-Methylagmatine (NP0049359)

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Record Information
Version2.0
Created at2022-03-17 21:11:16 UTC
Updated at2022-03-17 21:11:16 UTC
NP-MRD IDNP0049359
Secondary Accession NumbersNone
Natural Product Identification
Common NameN6-Methylagmatine
DescriptionN6-Methylagmatine belongs to the class of organic compounds known as guanidines. Guanidines are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5. N6-Methylagmatine is a very strong basic compound (based on its pKa). Outside of the human body, N6-Methylagmatine has been detected, but not quantified in, a few different foods, such as common beans, pulses, and soy beans. This could make N6-methylagmatine a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049359 (N6-Methylagmatine)


  Mrv0541 05061310572D          

 10  9  0  0  0  0            999 V2000
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   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
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
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3D MOL for NP0049359 (N6-Methylagmatine)

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3D SDF for NP0049359 (N6-Methylagmatine)

  Mrv0541 05061310572D          

 10  9  0  0  0  0            999 V2000
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   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
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049359

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC(=N)NCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C6H16N4/c1-9-6(8)10-5-3-2-4-7/h2-5,7H2,1H3,(H3,8,9,10)

> <INCHI_KEY>
CEZLGLLDSAKBNX-UHFFFAOYSA-N

> <FORMULA>
C6H16N4

> <MOLECULAR_WEIGHT>
144.218

> <EXACT_MASS>
144.137496532

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.204124233652767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-aminobutyl)-3-methylguanidine

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-0.9012816156666664

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.848730047954804

> <JCHEM_POLAR_SURFACE_AREA>
73.93

> <JCHEM_REFRACTIVITY>
52.867799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-aminobutyl)-3-methylguanidine

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0049359 (N6-Methylagmatine)
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PDB for NP0049359 (N6-Methylagmatine)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.312   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      11.646   2.104   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       3.644   3.644   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       2.310   1.334   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       4.977   1.334   0.000  0.00  0.00           N+0
CONECT    1    9                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3   10                                                       
CONECT    6    8    9   10                                                  
CONECT    7    4                                                            
CONECT    8    6                                                            
CONECT    9    1    6                                                       
CONECT   10    5    6                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0049359 (N6-Methylagmatine)
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SMILES for NP0049359 (N6-Methylagmatine)
CNC(=N)NCCCCN
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INCHI for NP0049359 (N6-Methylagmatine)
InChI=1S/C6H16N4/c1-9-6(8)10-5-3-2-4-7/h2-5,7H2,1H3,(H3,8,9,10)
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Synonyms
ValueSource
N(g)-MethylagmatineHMDB
N-(4-Aminobutyl)-n'-methyl-guanidineHMDB
N-(4-Aminobutyl)-n'-methylguanidineHMDB
N-Omega-methylagmatineHMDB
Chemical FormulaC6H16N4
Average Mass144.2180 Da
Monoisotopic Mass144.13750 Da
IUPAC Name1-(4-aminobutyl)-3-methylguanidine
Traditional Name1-(4-aminobutyl)-3-methylguanidine
CAS Registry Number77414-15-4
SMILES
CNC(=N)NCCCCN
InChI Identifier
InChI=1S/C6H16N4/c1-9-6(8)10-5-3-2-4-7/h2-5,7H2,1H3,(H3,8,9,10)
InChI KeyCEZLGLLDSAKBNX-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Glycine maxFooDB
Phaseolus vulgarisFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as guanidines. Guanidines are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5.
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassGuanidines  
Direct ParentGuanidines  
Alternative Parents
Substituents
  • Guanidine
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Carboximidamide
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Primary aliphatic amine
    • 

  • Imine
    • 

  • Amine
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.38ALOGPS
logP-0.9ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)12.85ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area73.93 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.87 m³·mol⁻¹ChemAxon
Polarizability17.2 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039252  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018791  
KNApSAcK IDNot Available
Chemspider ID170256  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound196509  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available