Showing metabocard for Ammonium (MMDBc0031594)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:40:42 UTC
Update Date2022-08-31 18:22:18 UTC
Metabolite IDMMDBc0031594
Metabolite Identification
Common NameAmmonium
DescriptionAmmonium is an important source of nitrogen for many plant and microbial species. The ammonium (more obscurely: aminium) cation is a positively charged polyatomic cation with the chemical formula NH4+. It is formed by the protonation of ammonia (NH3). Ammonium is also a general name for positively charged or protonated substituted amines and quaternary ammonium cations (NR4+), where one or more hydrogen atoms are replaced by organic radical groups (indicated by R).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fe2aba094a8>


  Mrv1652309042000392D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   1
M  END
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3D MOL for #<Metabolite:0x00007fe2aba094a8>

HMDB0041827
     RDKit          3D
Ammonium
  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0026    0.0171   -0.0115 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5990    0.1502    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721   -0.8042   -0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    0.8836   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9523   -0.2467    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
M  CHG  1   1   1
M  END
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3D SDF for #<Metabolite:0x00007fe2aba094a8>


  Mrv1652309042000392D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
MMDBc0031594

> <DATABASE_NAME>
MIME

> <SMILES>
[NH4+]

> <INCHI_IDENTIFIER>
InChI=1S/H3N/h1H3/p+1

> <INCHI_KEY>
QGZKDVFQNNGYKY-UHFFFAOYSA-O

> <FORMULA>
H4N

> <MOLECULAR_WEIGHT>
18.0385

> <EXACT_MASS>
18.034374133

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
2.380178155685953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
azanium

> <JCHEM_LOGP>
-0.9779999999999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.861981369487705

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
16.3149

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
azanium

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fe2aba094a8>

HMDB0041827
     RDKit          3D
Ammonium
  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0026    0.0171   -0.0115 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5990    0.1502    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721   -0.8042   -0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    0.8836   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9523   -0.2467    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
M  CHG  1   1   1
M  END
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PDB for #<Metabolite:0x00007fe2aba094a8>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+1
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for #<Metabolite:0x00007fe2aba094a8>

COMPND    HMDB0041827
HETATM    1  N1  UNL     1       0.003   0.017  -0.011  1.00  0.00           N1+
HETATM    2  H1  UNL     1      -0.599   0.150   0.824  1.00  0.00           H  
HETATM    3  H2  UNL     1      -0.372  -0.804  -0.543  1.00  0.00           H  
HETATM    4  H3  UNL     1       0.016   0.884  -0.582  1.00  0.00           H  
HETATM    5  H4  UNL     1       0.952  -0.247   0.313  1.00  0.00           H  
CONECT    1    2    3    4    5
END
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SMILES for #<Metabolite:0x00007fe2aba094a8>

[NH4+]
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INCHI for #<Metabolite:0x00007fe2aba094a8>

InChI=1S/H3N/h1H3/p+1
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Synonyms
ValueSource
[NH4](+)ChEBI
Ammonium cationChEBI
Ammonium ionChEBI
Ammonium(1+)ChEBI
NH4+ChEBI
NH4(+)ChEBI
Ammonia ionKegg
Ammonium chlorideHMDB
AzaniumHMDB
[NH4]+HMDB
Ammonium compoundsHMDB
Molecular FormulaH4N
Average Mass18.0385
Monoisotopic Mass18.034374133
IUPAC Nameazanium
Traditional Nameazanium
CAS Registry NumberNot Available
SMILES
[NH4+]
InChI Identifier
InChI=1S/H3N/h1H3/p+1
InChI KeyQGZKDVFQNNGYKY-UHFFFAOYSA-O