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Showing NP-Card for Sodium hydrogen carbonate (NP0048528)

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Record Information
Version2.0
Created at2022-03-17 20:57:52 UTC
Updated at2022-03-17 20:57:52 UTC
NP-MRD IDNP0048528
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium hydrogen carbonate
DescriptionSodium bicarbonate, also known as baking soda or bicarbonate OF soda, belongs to the class of organic compounds known as organic carbonic acids. Organic carbonic acids are compounds comprising the carbonic acid functional group. Sodium bicarbonate acts as an antacid and reacts chemically to neutralize or buffer existing quantities of stomach acid but has no direct effect on its output. Sodium bicarbonate is a very weakly acidic compound (based on its pKa). In humans, sodium bicarbonate is involved in kidney function- proximal convoluted tubule. Outside of the human body, Sodium bicarbonate has been detected, but not quantified in, apples. This could make sodium bicarbonate a potential biomarker for the consumption of these foods. This action results in increased pH value of stomach contents, thus providing relief of hyperacidity symptoms. It is also a urinary alkalizer, increasing the excretion of free bicarbonate ions in the urine, thus effectively raising the urinary pH. By maintaining an alkaline urine, the actual dissolution of uric acid stones may be accomplished. Sodium bicarbonate is a systemic alkalizer, which increases plasma bicarbonate, buffers excess hydrogen ion concentration, and raises blood pH, thereby reversing the clinical manifestations of acidosis. Sodium bicarbonate is a white, crystalline powder that is commonly used as a pH buffering agent, an electrolyte replenisher, systemic alkalizer and in topical cleansing solutions. Intravenous sodium bicarbonate therapy increases plasma bicarbonate, buffers excess hydrogen ion concentration, raises blood pH and reverses the clinical manifestations of acidosis.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048528 (Sodium hydrogen carbonate)

1390
  Mrv0541 02231215282D          

  5  3  0  0  0  0            999 V2000
    2.5864    0.8250    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.4429    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
M  CHG  2   1   1   3  -1
M  END
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3D MOL for NP0048528 (Sodium hydrogen carbonate)

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3D SDF for NP0048528 (Sodium hydrogen carbonate)
1390
  Mrv0541 02231215282D          

  5  3  0  0  0  0            999 V2000
    2.5864    0.8250    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.4429    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
M  CHG  2   1   1   3  -1
M  END
> <DATABASE_ID>
NP0048528

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
UIIMBOGNXHQVGW-UHFFFAOYSA-M

> <FORMULA>
CHNaO3

> <MOLECULAR_WEIGHT>
84.0066

> <EXACT_MASS>
83.982338573

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
3.8614967558834117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium hydrogen carbonate

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
0.25005136566666664

> <ALOGPS_LOGS>
0.96

> <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>
60.36

> <JCHEM_REFRACTIVITY>
20.335300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium bicarbonate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0048528 (Sodium hydrogen carbonate)
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PDB for NP0048528 (Sodium hydrogen carbonate)
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1390                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Na   UNK     0       4.828   1.540   0.000  0.00  0.00          Na+1
HETATM    2  O   UNK     0       0.827   2.310   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.494   2.310   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0       2.161   0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.161   1.540   0.000  0.00  0.00           C+0
CONECT    2    5                                                            
CONECT    3    5                                                            
CONECT    4    5                                                            
CONECT    5    2    3    4                                                  
MASTER        0    0    0    0    0    0    0    0    5    0    6    0
END

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3D PDB for NP0048528 (Sodium hydrogen carbonate)
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SMILES for NP0048528 (Sodium hydrogen carbonate)
[Na+].OC([O-])=O
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INCHI for NP0048528 (Sodium hydrogen carbonate)
InChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1
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View in JSmol
Synonyms
ValueSource
Baking sodaChEBI
Bicarbonate OF sodaChEBI
Carbonic acid monosodium saltChEBI
e 500ChEBI
e-500ChEBI
e500ChEBI
NaHCO3ChEBI
NatriumhydrogenkarbonatChEBI
Sodium acid carbonateChEBI
Sodium hydrogen carbonateChEBI
Sodium hydrogencarbonateKegg
MeylonKegg
NeutKegg
Bicarbonic acid OF sodaGenerator
Carbonate monosodium saltGenerator
Sodium acid carbonic acidGenerator
Sodium hydrogen carbonic acidGenerator
Sodium hydrogencarbonic acidGenerator
Sodium bicarbonic acidGenerator
Hydrogen carbonate, sodiumMeSH
Soda, bakingMeSH
Bicarbonate, sodiumMeSH
Sodium bicarbonateChEBI
Chemical FormulaCHNaO3
Average Mass84.0066 Da
Monoisotopic Mass83.98234 Da
IUPAC Namesodium hydrogen carbonate
Traditional Namesodium bicarbonate
CAS Registry Number144-55-8
SMILES
[Na+].OC([O-])=O
InChI Identifier
InChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1
InChI KeyUIIMBOGNXHQVGW-UHFFFAOYSA-M
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
  • Carbonate salt
    • 

  • Carbonic acid
    • 

  • Organic alkali metal salt
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic sodium salt
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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-0.06ALOGPS
logP0.25ChemAxon
logS0.96ALOGPS
pKa (Strongest Acidic)6.05ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.36 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity20.34 m³·mol⁻¹ChemAxon
Polarizability3.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDB01390  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015419  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC12603  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSodium_Bicarbonate  
METLIN IDNot Available
PubChem Compound8953  
PDB IDNot Available
ChEBI ID32139  
Good Scents IDNot Available
References
General ReferencesNot Available