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Showing NP-Card for Ammonium citrate (NP0337422)

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Record Information
Version2.0
Created at2024-09-11 10:47:53 UTC
Updated at2024-09-11 10:47:54 UTC
NP-MRD IDNP0337422
Secondary Accession NumbersNone
Natural Product Identification
Common NameAmmonium citrate
DescriptionAmmonium citrate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Ammonium citrate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337422 (Ammonium citrate)


  Mrv0541 02241217232D          

 16 12  0  0  0  0            999 V2000
    1.1988   -0.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581   -0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828   -0.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    0.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036    0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989   -0.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -1.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -1.7686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408    0.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2938    1.7686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641    1.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036    1.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211   -0.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5658    1.0926    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4211    0.7063    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1452   -0.0110    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  CHG  3  14   1  15   1  16   1
M  END
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3D MOL for NP0337422 (Ammonium citrate)

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3D SDF for NP0337422 (Ammonium citrate)

  Mrv0541 02241217232D          

 16 12  0  0  0  0            999 V2000
    1.1988   -0.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581   -0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828   -0.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    0.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036    0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989   -0.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -1.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -1.7686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408    0.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2938    1.7686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641    1.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036    1.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211   -0.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5658    1.0926    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4211    0.7063    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1452   -0.0110    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  CHG  3  14   1  15   1  16   1
M  END
> <DATABASE_ID>
NP0337422

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[NH4+].[NH4+].[NH4+].OC(=O)CC(O)(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7.3H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*1H3/p+3

> <INCHI_KEY>
YWYZEGXAUVWDED-UHFFFAOYSA-Q

> <FORMULA>
C6H20N3O7

> <MOLECULAR_WEIGHT>
246.2389

> <EXACT_MASS>
246.130125009

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
15.507978687108741

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
triammonium 2-hydroxypropane-1,2,3-tricarboxylic acid

> <JCHEM_LOGP>
-1.3226874519999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680714

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931

> <JCHEM_POLAR_SURFACE_AREA>
132.13000000000002

> <JCHEM_REFRACTIVITY>
35.6239

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
triammonium citric acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337422 (Ammonium citrate)
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PDB for NP0337422 (Ammonium citrate)
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  O   UNK     0       2.238  -1.306   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.855  -1.766   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.528  -0.845   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.528   0.690   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.060   0.536   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.985  -0.690   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.524  -2.227   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.703  -3.301   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.009   0.690   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.548   3.301   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.680   2.225   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.060   2.995   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -4.519  -0.538   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       2.923   2.040   0.000  0.00  0.00           N+1
HETATM   15  N   UNK     0       4.519   1.318   0.000  0.00  0.00           N+1
HETATM   16  N   UNK     0       4.004  -0.021   0.000  0.00  0.00           N+1
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9   11                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6                                                            
CONECT    8    2                                                            
CONECT    9    4                                                            
CONECT   10   11                                                            
CONECT   11    4   10   12                                                  
CONECT   12   11                                                            
CONECT   13    6                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   24    0
END

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3D PDB for NP0337422 (Ammonium citrate)
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SMILES for NP0337422 (Ammonium citrate)
[NH4+].[NH4+].[NH4+].OC(=O)CC(O)(CC(O)=O)C(O)=O
Download
INCHI for NP0337422 (Ammonium citrate)
InChI=1S/C6H8O7.3H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*1H3/p+3
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Synonyms
ValueSource
Ammonium citric acidGenerator
Chemical FormulaC6H20N3O7
Average Mass246.2389 Da
Monoisotopic Mass246.13013 Da
IUPAC Nametriammonium 2-hydroxypropane-1,2,3-tricarboxylic acid
Traditional Nametriammonium citric acid
CAS Registry NumberNot Available
SMILES
[NH4+].[NH4+].[NH4+].OC(=O)CC(O)(CC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C6H8O7.3H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*1H3/p+3
InChI KeyYWYZEGXAUVWDED-UHFFFAOYSA-Q
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassTricarboxylic acids and derivatives  
Direct ParentTricarboxylic acids and derivatives  
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
    • 

  • Hydroxy acid
    • 

  • Alpha-hydroxy acid
    • 

  • Tertiary alcohol
    • 

  • Carboxylic acid
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Organic cation
    • 

  • 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-1.3ChemAxon
pKa (Strongest Acidic)3.05ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area132.13 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity35.62 m³·mol⁻¹ChemAxon
Polarizability15.51 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040302  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020025  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57478179  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available