Showing metabocard for Ammonium phosphate (MMDBc0033508)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:51:33 UTC
Update Date2024-04-30 20:11:01 UTC
Metabolite IDMMDBc0033508
Metabolite Identification
Common NameAmmonium phosphate
DescriptionDiammonium hydrogen phosphate ((NH4)2HPO4), also known as ammonium phosphate or ammonium monohydrogen phosphate, belongs to the class of inorganic compounds known as non-metal phosphates. These are inorganic non-metallic compounds containing a phosphate as its largest oxoanion. Diammonium hydrogen phosphate ((NH4)2HPO4) is a moderately acidic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f46c4356f08>


  Mrv0541 02241215352D          

  7  4  0  0  0  0            999 V2000
   -3.4234    0.2471    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.9084    0.2471    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0834   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834    0.0004    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834    0.8246    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2584    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    0.0004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  CHG  4   1   1   2   1   5  -1   7  -1
M  END
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3D MOL for #<Metabolite:0x00007f46c4356f08>

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3D SDF for #<Metabolite:0x00007f46c4356f08>

  Mrv0541 02241215352D          

  7  4  0  0  0  0            999 V2000
   -3.4234    0.2471    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.9084    0.2471    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0834   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834    0.0004    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834    0.8246    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2584    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    0.0004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  CHG  4   1   1   2   1   5  -1   7  -1
M  END
> <DATABASE_ID>
MMDBc0033508

> <DATABASE_NAME>
MIME

> <SMILES>
[NH4+].[NH4+].OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2H3N.H3O4P/c;;1-5(2,3)4/h2*1H3;(H3,1,2,3,4)

> <INCHI_KEY>
MNNHAPBLZZVQHP-UHFFFAOYSA-N

> <FORMULA>
H9N2O4P

> <MOLECULAR_WEIGHT>
132.0562

> <EXACT_MASS>
132.029993298

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.2347000379981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diammonium hydrogen phosphate

> <JCHEM_LOGP>
-1.0201038226666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.951626889535468

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7961261340181292

> <JCHEM_POLAR_SURFACE_AREA>
83.42

> <JCHEM_REFRACTIVITY>
12.4085

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
diammonium hydrogen phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f46c4356f08>
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PDB for #<Metabolite:0x00007f46c4356f08>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      -6.390   0.461   0.000  0.00  0.00           N+1
HETATM    2  N   UNK     0      -9.162   0.461   0.000  0.00  0.00           N+1
HETATM    3  O   UNK     0       7.622  -1.539   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0       7.622   0.001   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0       7.622   1.539   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0       6.082   0.001   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       9.162   0.001   0.000  0.00  0.00           O-1
CONECT    3    4                                                            
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0    8    0
END

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3D PDB for #<Metabolite:0x00007f46c4356f08>
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SMILES for #<Metabolite:0x00007f46c4356f08>
[NH4+].[NH4+].OP([O-])([O-])=O
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INCHI for #<Metabolite:0x00007f46c4356f08>
InChI=1S/2H3N.H3O4P/c;;1-5(2,3)4/h2*1H3;(H3,1,2,3,4)
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Synonyms
ValueSource
Ammonium monohydrogen orthophosphateChEBI
Ammonium monohydrogen phosphateChEBI
Ammonium orthophosphate dibasicChEBI
Ammonium phosphateChEBI
Ammonium phosphate dibasicChEBI
Ammonium phosphate, dibasicChEBI
Diammonium acid phosphateChEBI
Diammonium hydrogen orthophosphateChEBI
Diammonium monohydrogen phosphateChEBI
Diammonium orthophosphateChEBI
Diammonium phosphateChEBI
Dibasic ammonium phosphateChEBI
Hydrogen diammonium phosphateChEBI
Phosphoric acid, diammonium saltChEBI
Secondary ammonium phosphateChEBI
Ammonium monohydrogen orthophosphoric acidGenerator
Ammonium monohydrogen phosphoric acidGenerator
Ammonium orthophosphoric acid dibasicGenerator
Ammonium phosphoric acidGenerator
Ammonium phosphoric acid dibasicGenerator
Ammonium phosphoric acid, dibasicGenerator
Diammonium acid phosphoric acidGenerator
Diammonium hydrogen orthophosphoric acidGenerator
Diammonium monohydrogen phosphoric acidGenerator
Diammonium orthophosphoric acidGenerator
Diammonium phosphoric acidGenerator
Dibasic ammonium phosphoric acidGenerator
Hydrogen diammonium phosphoric acidGenerator
Phosphate, diammonium saltGenerator
Secondary ammonium phosphoric acidGenerator
Diammonium hydrogen phosphoric acid ((NH4)2Hpo4)Generator
Ammonium orthophosphateMeSH
Monoammonium phosphateMeSH
Ammonium hydrogen phosphateMeSH
Diammonium hydrogen phosphateMeSH
Triammonium phosphateMeSH
Monobasic ammonium phosphateMeSH
Phosphoric acid, ammonium saltMeSH
Ammonium phosphate, tribasicMeSH
Primary ammonum phosphateMeSH
Ammonium phosphate ((NH4)3po4)MeSH
Ammonium phosphate, monobasicMeSH
Tribasic ammonium phosphateMeSH
Molecular FormulaH9N2O4P
Average Mass132.0562
Monoisotopic Mass132.029993298
IUPAC Namediammonium hydrogen phosphate
Traditional Namediammonium hydrogen phosphate
CAS Registry Number7783-28-0
SMILES
[NH4+].[NH4+].OP([O-])([O-])=O
InChI Identifier
InChI=1S/2H3N.H3O4P/c;;1-5(2,3)4/h2*1H3;(H3,1,2,3,4)
InChI KeyMNNHAPBLZZVQHP-UHFFFAOYSA-N