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Showing NP-Card for Potassium bitartrate (NP0048891)

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Record Information
Version2.0
Created at2022-03-17 21:03:49 UTC
Updated at2022-03-17 21:03:49 UTC
NP-MRD IDNP0048891
Secondary Accession NumbersNone
Natural Product Identification
Common NamePotassium bitartrate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048891 (Potassium bitartrate)


  Mrv0541 02241218462D          

 11  9  0  0  0  0            999 V2000
    0.3413   -1.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -0.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -1.2977    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4841    0.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024   -0.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087    1.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    0.5340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841   -0.8838    0.0000 K   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  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  CHG  2   3  -1  11   1
M  END
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3D MOL for NP0048891 (Potassium bitartrate)

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3D SDF for NP0048891 (Potassium bitartrate)

  Mrv0541 02241218462D          

 11  9  0  0  0  0            999 V2000
    0.3413   -1.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -0.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -1.2977    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4841    0.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024   -0.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087    1.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    0.5340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841   -0.8838    0.0000 K   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  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  CHG  2   3  -1  11   1
M  END
> <DATABASE_ID>
NP0048891

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O6.K/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+1/p-1

> <INCHI_KEY>
KYKNRZGSIGMXFH-UHFFFAOYSA-M

> <FORMULA>
C4H5KO6

> <MOLECULAR_WEIGHT>
188.1772

> <EXACT_MASS>
187.972319753

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
11.152488980020543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium 3-carboxy-2,3-dihydroxypropanoate

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-1.8287998886666665

> <ALOGPS_LOGS>
0.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.792876457889947

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7190410038171646

> <JCHEM_PKA_STRONGEST_BASIC>
-4.330574673439462

> <JCHEM_POLAR_SURFACE_AREA>
117.89

> <JCHEM_REFRACTIVITY>
37.0505

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.66e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium 3-carboxy-2,3-dihydroxypropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0048891 (Potassium bitartrate)
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PDB for NP0048891 (Potassium bitartrate)
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       0.637  -1.995   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.929  -1.425   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.927  -2.422   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0      -4.637   1.139   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.495   0.288   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.924  -1.282   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.070   2.422   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.212   0.997   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.929   0.145   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.494   0.997   0.000  0.00  0.00           O+0
HETATM   11  K   UNK     0       4.637  -1.650   0.000  0.00  0.00           K+1
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6    8                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    5    7    9                                                  
CONECT    9    2    8   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   18    0
END

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3D PDB for NP0048891 (Potassium bitartrate)
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SMILES for NP0048891 (Potassium bitartrate)
[K+].OC(C(O)C([O-])=O)C(O)=O
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INCHI for NP0048891 (Potassium bitartrate)
InChI=1S/C4H6O6.K/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+1/p-1
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Synonyms
ValueSource
Potassium bitartric acidGenerator
Chemical FormulaC4H5KO6
Average Mass188.1772 Da
Monoisotopic Mass187.97232 Da
IUPAC Namepotassium 3-carboxy-2,3-dihydroxypropanoate
Traditional Namepotassium 3-carboxy-2,3-dihydroxypropanoate
CAS Registry Number868-14-4
SMILES
[K+].OC(C(O)C([O-])=O)C(O)=O
InChI Identifier
InChI=1S/C4H6O6.K/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+1/p-1
InChI KeyKYKNRZGSIGMXFH-UHFFFAOYSA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Vitis vinifera L.FooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassHydroxy acids and derivatives  
Sub ClassBeta hydroxy acids and derivatives  
Direct ParentBeta hydroxy acids and derivatives  
Alternative Parents
Substituents
  • Beta-hydroxy acid
    • 

  • Short-chain hydroxy acid
    • 

  • Fatty acid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Monosaccharide
    • 

  • 1,2-diol
    • 

  • Carboxylic acid salt
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid derivative
    • 

  • Organic alkali metal salt
    • 

  • Carboxylic acid
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organic salt
    • 

  • Organic potassium salt
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • 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-1.4ALOGPS
logP-1.8ChemAxon
logS0.48ALOGPS
pKa (Strongest Acidic)2.72ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area117.89 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity37.05 m³·mol⁻¹ChemAxon
Polarizability11.15 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 IDFDB016908  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPotassium bitartrate  
METLIN IDNot Available
PubChem Compound2724281  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available