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Showing NP-Card for Potassium hydrogen carbonate (NP0337059)

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Record Information
Version2.0
Created at2024-09-11 09:05:32 UTC
Updated at2024-09-11 09:05:33 UTC
NP-MRD IDNP0337059
Secondary Accession NumbersNone
Natural Product Identification
Common NamePotassium hydrogen carbonate
Description Potassium hydrogen carbonate was first documented in 1991 (PMID: 2067205).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337059 (Potassium hydrogen carbonate)


  Mrv0541 02241216092D          

  5  3  0  0  0  0            999 V2000
   -1.1959    0.6180    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.1959    0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534   -0.6180    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4534    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059    0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  CHG  2   1   1   3  -1
M  END
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3D MOL for NP0337059 (Potassium hydrogen carbonate)

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3D SDF for NP0337059 (Potassium hydrogen carbonate)

  Mrv0541 02241216092D          

  5  3  0  0  0  0            999 V2000
   -1.1959    0.6180    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.1959    0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534   -0.6180    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4534    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059    0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  CHG  2   1   1   3  -1
M  END
> <DATABASE_ID>
NP0337059

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
TYJJADVDDVDEDZ-UHFFFAOYSA-M

> <FORMULA>
CHKO3

> <MOLECULAR_WEIGHT>
100.1151

> <EXACT_MASS>
99.956275759

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
3.8611350289528854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium hydrogen carbonate

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
0.25005136566666664

> <ALOGPS_LOGS>
0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.638414228618222

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.052541895520343

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
20.3353

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.81e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium bicarbonate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337059 (Potassium hydrogen carbonate)
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PDB for NP0337059 (Potassium hydrogen carbonate)
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  K   UNK     0      -2.232   1.154   0.000  0.00  0.00           K+1
HETATM    2  O   UNK     0       2.232   1.154   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       0.846  -1.154   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0       0.846   0.386   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.384   1.154   0.000  0.00  0.00           O+0
CONECT    2    4                                                            
CONECT    3    4                                                            
CONECT    4    2    3    5                                                  
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    6    0
END

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3D PDB for NP0337059 (Potassium hydrogen carbonate)
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SMILES for NP0337059 (Potassium hydrogen carbonate)
[K+].OC([O-])=O
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INCHI for NP0337059 (Potassium hydrogen carbonate)
InChI=1S/CH2O3.K/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1
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View in JSmol
Synonyms
ValueSource
e501ChEBI
KHCO3ChEBI
Monopotassium carbonateChEBI
Potassium acid carbonateChEBI
Potassium hydrogencarbonateKegg
K-VescentKegg
Monopotassium carbonic acidGenerator
Potassium acid carbonic acidGenerator
Potassium hydrogencarbonic acidGenerator
Potassium bicarbonic acidGenerator
Potassium bicarbonateChEBI
Potassium hydrogen carbonic acidGenerator
Potassium hydrocarbonateMeSH
Chemical FormulaCHKO3
Average Mass100.1151 Da
Monoisotopic Mass99.95628 Da
IUPAC Namepotassium hydrogen carbonate
Traditional Namepotassium bicarbonate
CAS Registry NumberNot Available
SMILES
[K+].OC([O-])=O
InChI Identifier
InChI=1S/CH2O3.K/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1
InChI KeyTYJJADVDDVDEDZ-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 potassium 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-0.08ALOGPS
logP0.25ChemAxon
logS0.83ALOGPS
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 IDDB11098  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015415  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC18606  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPotassium_bicarbonate  
METLIN IDNot Available
PubChem Compound61102  
PDB IDNot Available
ChEBI ID81862  
Good Scents IDNot Available
References
General References
  1. Wong PY: Do seminiferous tubules secrete a fluid rich in KHCO3? J Physiol. 2002 Jul 15;542(Pt 2):335. doi: 10.1113/jphysiol.2002.020511. [PubMed:12122134  ] 
  2. Kersting U, Wojnowski L, Steigner W, Oberleithner H: Hypotonic stress-induced release of KHCO3 in fused renal epitheloid (MDCK) cells. Kidney Int. 1991 May;39(5):891-900. doi: 10.1038/ki.1991.112. [PubMed:2067205  ]