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Showing NP-Card for Sodium sesquicarbonate (NP0338577)

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Record Information
Version2.0
Created at2024-09-11 16:09:38 UTC
Updated at2024-09-11 16:09:39 UTC
NP-MRD IDNP0338577
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium sesquicarbonate
DescriptionTrisodium dicarbonate belongs to the class of organic compounds known as organic carbonic acids. Organic carbonic acids are compounds comprising the carbonic acid functional group. Based on a literature review very few articles have been published on trisodium dicarbonate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338577 (Sodium sesquicarbonate)


  Mrv2104 05262318412D          

 11  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3645    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8286   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -3.0789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0036   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -4.7289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -6.1579    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250   -5.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  CHG  4   4  -1   6  -1   8  -1  10  -1
M  END
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3D MOL for NP0338577 (Sodium sesquicarbonate)

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3D SDF for NP0338577 (Sodium sesquicarbonate)

  Mrv2104 05262318412D          

 11  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3645    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8286   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -3.0789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0036   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -4.7289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -6.1579    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250   -5.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  CHG  4   4  -1   6  -1   8  -1  10  -1
M  END
> <DATABASE_ID>
NP0338577

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na].[Na].[Na].[O-]C([O-])=O.[O-]C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2CH2O3.3Na/c2*2-1(3)4;;;/h2*(H2,2,3,4);;;/p-4

> <INCHI_KEY>
MSTCBEVWTFAFFS-UHFFFAOYSA-J

> <FORMULA>
C2Na3O6

> <MOLECULAR_WEIGHT>
188.988

> <EXACT_MASS>
188.94098988

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
3.515525686064488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trisodium dicarbonate

> <JCHEM_LOGP>
0.25005136566666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.638414228618219

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.052541895520343

> <JCHEM_POLAR_SURFACE_AREA>
63.19

> <JCHEM_REFRACTIVITY>
31.172400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
trisodium dicarbonate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338577 (Sodium sesquicarbonate)
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PDB for NP0338577 (Sodium sesquicarbonate)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1 Na   UNK     0       0.000   0.000   0.000  0.00  0.00          Na+0
HETATM    2 Na   UNK     0       4.180   0.000   0.000  0.00  0.00          Na+0
HETATM    3 Na   UNK     0       0.000  -4.414   0.000  0.00  0.00          Na+0
HETATM    4  O   UNK     0       6.050  -3.080   0.000  0.00  0.00           O-1
HETATM    5  C   UNK     0       5.280  -4.414   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.050  -5.747   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0       3.740  -4.414   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.770  -8.827   0.000  0.00  0.00           O-1
HETATM    9  C   UNK     0       0.000 -10.161   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.770 -11.495   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0      -1.540 -10.161   0.000  0.00  0.00           O+0
CONECT    4    5                                                            
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    9                                                            
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   12    0
END

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3D PDB for NP0338577 (Sodium sesquicarbonate)
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SMILES for NP0338577 (Sodium sesquicarbonate)
[Na].[Na].[Na].[O-]C([O-])=O.[O-]C([O-])=O
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INCHI for NP0338577 (Sodium sesquicarbonate)
InChI=1S/2CH2O3.3Na/c2*2-1(3)4;;;/h2*(H2,2,3,4);;;/p-4
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Synonyms
ValueSource
Trisodium dicarbonic acidGenerator
Chemical FormulaC2Na3O6
Average Mass188.9880 Da
Monoisotopic Mass188.94099 Da
IUPAC Nametrisodium dicarbonate
Traditional Nametrisodium dicarbonate
CAS Registry NumberNot Available
SMILES
[Na].[Na].[Na].[O-]C([O-])=O.[O-]C([O-])=O
InChI Identifier
InChI=1S/2CH2O3.3Na/c2*2-1(3)4;;;/h2*(H2,2,3,4);;;/p-4
InChI KeyMSTCBEVWTFAFFS-UHFFFAOYSA-J
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 organic carbonic acids. Organic carbonic acids are compounds comprising the carbonic acid functional group.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganic carbonic acids and derivatives  
Sub ClassOrganic carbonic acids  
Direct ParentOrganic carbonic acids  
Alternative Parents
Substituents
  • Carbonic acid
    • 

  • Organic alkali metal salt
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Organic anion
    • 

  • Aliphatic acyclic compound
Molecular FrameworkNot Available
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
logP0.25ChemAxon
pKa (Strongest Acidic)6.05ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area63.19 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.17 m³·mol⁻¹ChemAxon
Polarizability3.52 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0303303  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23616999  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References