Np mrd loader

Showing NP-Card for Sodium gluconate (NP0337128)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 09:25:53 UTC
Updated at2024-09-11 09:25:53 UTC
NP-MRD IDNP0337128
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium gluconate
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337128 (Sodium gluconate)


  Mrv2104 05262311582D          

 14 12  0  0  0  0            999 V2000
    2.1888    0.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280   -0.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280   -1.0738    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1888    1.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492    0.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    2.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410    1.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    1.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -0.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100   -2.2303    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 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  2   3  -1  14   1
M  END
Download

3D MOL for NP0337128 (Sodium gluconate)

Download
3D SDF for NP0337128 (Sodium gluconate)

  Mrv2104 05262311582D          

 14 12  0  0  0  0            999 V2000
    2.1888    0.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280   -0.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280   -1.0738    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1888    1.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492    0.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    2.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410    1.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    1.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -0.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100   -2.2303    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 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  2   3  -1  14   1
M  END
> <DATABASE_ID>
NP0337128

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C6H12O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1

> <INCHI_KEY>
UPMFZISCCZSDND-UHFFFAOYNA-M

> <FORMULA>
C6H11NaO7

> <MOLECULAR_WEIGHT>
218.137

> <EXACT_MASS>
218.04024697

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.753483175598113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2,3,4,5,6-pentahydroxyhexanoate

> <JCHEM_LOGP>
-3.4097443106666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.593710458724514

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.388205574321856

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974220927705365

> <JCHEM_POLAR_SURFACE_AREA>
141.28

> <JCHEM_REFRACTIVITY>
49.10809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodium gluconate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337128 (Sodium gluconate)
Download
PDB for NP0337128 (Sodium gluconate)
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  O   UNK     0       4.086   0.309   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.852  -0.463   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.852  -2.004   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0      -4.086   2.157   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.697   2.774   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.463   1.849   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.772   0.309   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.079   4.163   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.077   2.466   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.310   1.849   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.699   2.621   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.310   0.309   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.232  -0.771   0.000  0.00  0.00           O+0
HETATM   14 Na   UNK     0      -3.005  -4.163   0.000  0.00  0.00          Na+1
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    6    8   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12    2   10   13                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   24    0
END

Download
3D PDB for NP0337128 (Sodium gluconate)
Download
SMILES for NP0337128 (Sodium gluconate)
[Na+].OCC(O)C(O)C(O)C(O)C([O-])=O
Download
INCHI for NP0337128 (Sodium gluconate)
InChI=1/C6H12O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC6H11NaO7
Average Mass218.1370 Da
Monoisotopic Mass218.04025 Da
IUPAC Namesodium 2,3,4,5,6-pentahydroxyhexanoate
Traditional Namesodium gluconate
CAS Registry NumberNot Available
SMILES
[Na+].OCC(O)C(O)C(O)C(O)C([O-])=O
InChI Identifier
InChI=1/C6H12O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1
InChI KeyUPMFZISCCZSDND-UHFFFAOYNA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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-3.4ChemAxon
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area141.28 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity49.11 m³·mol⁻¹ChemAxon
Polarizability16.75 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available