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Showing NP-Card for Disodium hydrogen citrate (NP0337580)

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Record Information
Version2.0
Created at2024-09-11 11:27:54 UTC
Updated at2024-09-11 11:27:54 UTC
NP-MRD IDNP0337580
Secondary Accession NumbersNone
Natural Product Identification
Common NameDisodium hydrogen citrate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337580 (Disodium hydrogen citrate)


  Mrv0541 02241217552D          

 15 12  0  0  0  0            999 V2000
    0.2886   -1.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970   -0.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -0.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894    0.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144    0.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273   -0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531   -0.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364    0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -0.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319    1.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894    1.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    1.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -2.6009    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.6009    2.6009    0.0000 Na  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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  2  14   1  15   1
M  END
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3D MOL for NP0337580 (Disodium hydrogen citrate)

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3D SDF for NP0337580 (Disodium hydrogen citrate)

  Mrv0541 02241217552D          

 15 12  0  0  0  0            999 V2000
    0.2886   -1.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970   -0.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -0.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894    0.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144    0.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273   -0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531   -0.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364    0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -0.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319    1.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894    1.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    1.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -2.6009    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.6009    2.6009    0.0000 Na  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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  2  14   1  15   1
M  END
> <DATABASE_ID>
NP0337580

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7.2Na/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);;/q;2*+1

> <INCHI_KEY>
CEYULKASIQJZGP-UHFFFAOYSA-N

> <FORMULA>
C6H8Na2O7

> <MOLECULAR_WEIGHT>
238.1031

> <EXACT_MASS>
238.00654196

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
15.496409822238855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 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>
132.13

> <JCHEM_REFRACTIVITY>
35.6239

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium citric acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337580 (Disodium hydrogen citrate)
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PDB for NP0337580 (Disodium hydrogen 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       0.539  -2.851   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.693  -1.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.234  -1.001   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.540  -0.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.540   1.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.080   1.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.851  -0.231   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.392  -0.076   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.001   1.155   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.543  -1.772   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.926   3.468   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.540   2.543   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.693   3.468   0.000  0.00  0.00           O+0
HETATM   14 Na   UNK     0      -4.855  -4.855   0.000  0.00  0.00          Na+1
HETATM   15 Na   UNK     0       4.855   4.855   0.000  0.00  0.00          Na+1
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    9   12                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7                                                            
CONECT    9    5                                                            
CONECT   10    7                                                            
CONECT   11   12                                                            
CONECT   12    5   11   13                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   24    0
END

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3D PDB for NP0337580 (Disodium hydrogen citrate)
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SMILES for NP0337580 (Disodium hydrogen citrate)
[Na+].[Na+].OC(=O)CC(O)(CC(O)=O)C(O)=O
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INCHI for NP0337580 (Disodium hydrogen citrate)
InChI=1S/C6H8O7.2Na/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);;/q;2*+1
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Synonyms
ValueSource
Disodium hydrogen citric acidGenerator
Chemical FormulaC6H8Na2O7
Average Mass238.1031 Da
Monoisotopic Mass238.00654 Da
IUPAC Namedisodium 2-hydroxypropane-1,2,3-tricarboxylic acid
Traditional Namedisodium citric acid
CAS Registry NumberNot Available
SMILES
[Na+].[Na+].OC(=O)CC(O)(CC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C6H8O7.2Na/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);;/q;2*+1
InChI KeyCEYULKASIQJZGP-UHFFFAOYSA-N
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
    • 

  • Organic alkali metal salt
    • 

  • Carboxylic acid
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • 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
Polarizability15.5 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020549  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDisodium citrate  
METLIN IDNot Available
PubChem Compound9859539  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available