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Showing NP-Card for Zinc(II) gluconate (NP0333931)

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Record Information
Version2.0
Created at2024-09-09 21:19:10 UTC
Updated at2024-09-09 21:19:11 UTC
NP-MRD IDNP0333931
Secondary Accession NumbersNone
Natural Product Identification
Common NameZinc(II) gluconate
DescriptionDietary zinc supplement
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333931 (Zinc(II) gluconate)


  Mrv2104 05242323512D          

 27 24  0  0  0  0            999 V2000
   -2.1434    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2357    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4581    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6015   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3160    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0304   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436   -0.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6015   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3160    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7449    0.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0304   -0.9519    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579    0.6482    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
M  CHG  3  13  -1  26  -1  27   2
M  END
Download

3D MOL for NP0333931 (Zinc(II) gluconate)

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3D SDF for NP0333931 (Zinc(II) gluconate)

  Mrv2104 05242323512D          

 27 24  0  0  0  0            999 V2000
   -2.1434    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2357    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4581    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6015   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3160    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0304   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436   -0.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6015   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3160    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7449    0.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0304   -0.9519    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579    0.6482    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
M  CHG  3  13  -1  26  -1  27   2
M  END
> <DATABASE_ID>
NP0333931

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/2C6H12O7.Zn/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2

> <INCHI_KEY>
WHMDKBIGKVEYHS-UHFFFAOYNA-L

> <FORMULA>
C12H22O14Zn

> <MOLECULAR_WEIGHT>
455.67

> <EXACT_MASS>
454.030097

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
16.54901206868636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
zinc(2+) bis(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>
3.3882055743218547

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974220927705365

> <JCHEM_POLAR_SURFACE_AREA>
141.28

> <JCHEM_REFRACTIVITY>
49.10809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
zinc(2+) digluconate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0333931 (Zinc(II) gluconate)
Download
PDB for NP0333931 (Zinc(II) gluconate)
HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0      -4.001   0.440   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -0.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   0.440   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.330   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   0.440   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.330   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.335  -0.330   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.667  -1.870   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334   1.980   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000  -1.870   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334   1.980   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.667  -1.870   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.001   0.440   0.000  0.00  0.00           O-1
HETATM   14  C   UNK     0      10.188   0.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.522  -0.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.856   0.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.189  -0.237   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.523   0.533   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.857  -0.237   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.855  -0.237   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      11.522  -1.777   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.856   2.073   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      14.189  -1.777   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      15.523   2.073   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      18.190   0.533   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      16.857  -1.777   0.000  0.00  0.00           O-1
HETATM   27 Zn   UNK     0       5.335   1.210   0.000  0.00  0.00          Zn+2
CONECT    1    2    7                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5   12   13                                                  
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    6                                                            
CONECT   14   15   20                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   25   26                                                  
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   18                                                            
CONECT   25   19                                                            
CONECT   26   19                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   48    0
END

Download
3D PDB for NP0333931 (Zinc(II) gluconate)
Download
SMILES for NP0333931 (Zinc(II) gluconate)
[Zn++].OCC(O)C(O)C(O)C(O)C([O-])=O.OCC(O)C(O)C(O)C(O)C([O-])=O
Download
INCHI for NP0333931 (Zinc(II) gluconate)
InChI=1/2C6H12O7.Zn/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2
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View in JSmol
Synonyms
ValueSource
Zinc(II) gluconic acidGenerator
Chemical FormulaC12H22O14Zn
Average Mass455.6700 Da
Monoisotopic Mass454.03010 Da
IUPAC Namezinc(2+) bis(2,3,4,5,6-pentahydroxyhexanoate)
Traditional Namezinc(2+) digluconate
CAS Registry NumberNot Available
SMILES
[Zn++].OCC(O)C(O)C(O)C(O)C([O-])=O.OCC(O)C(O)C(O)C(O)C([O-])=O
InChI Identifier
InChI=1/2C6H12O7.Zn/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2
InChI KeyWHMDKBIGKVEYHS-UHFFFAOYNA-L
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassHydroxy acids and derivatives  
Sub ClassMedium-chain hydroxy acids and derivatives  
Direct ParentMedium-chain hydroxy acids and derivatives  
Alternative Parents
Substituents
  • Medium-chain hydroxy acid
    • 

  • Medium-chain fatty acid
    • 

  • Beta-hydroxy acid
    • 

  • Hydroxy fatty acid
    • 

  • Fatty acyl
    • 

  • Fatty acid
    • 

  • Monosaccharide
    • 

  • Carboxylic acid salt
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Organic transition metal salt
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Polyol
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Primary alcohol
    • 

  • Organic zwitterion
    • 

  • 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
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 Count10ChemAxon
Refractivity49.11 m³·mol⁻¹ChemAxon
Polarizability16.55 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 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References