NP-MRD: Showing NP-Card for D-Gluconic acid Mn(II) salt (NP0337733)

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Record Information

Version

2.0

Created at

2024-09-11 12:08:38 UTC

Updated at

2024-09-11 12:08:39 UTC

NP-MRD ID

NP0337733

Secondary Accession Numbers

None

Natural Product Identification

Common Name

D-Gluconic acid Mn(II) salt

Description

D-Gluconic acid Mn(II) salt is also known as D-gluconate MN(ii) salt. Based on a literature review very few articles have been published on D-Gluconic acid Mn(II) salt.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262314402D          

 27 24  0  0  0  0            999 V2000
    1.9557   -1.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -3.1057    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2630   -0.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713   -0.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -1.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142    0.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658   -0.7285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -1.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -2.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414   -3.2601    0.0000 Mn  0  2  0  0  0  0  0  0  0  0  0  0
    2.2630    1.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    0.0387    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9557    2.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658    2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742    2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    1.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    3.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157    2.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8813    2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957    2.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8813    1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687    0.7286    0.0000 O   0  0  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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  CHG  3   3  -1  14   2  17  -1
M  END


  Mrv2104 05262314402D          

 27 24  0  0  0  0            999 V2000
    1.9557   -1.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -3.1057    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2630   -0.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713   -0.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -1.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142    0.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658   -0.7285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -1.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -2.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414   -3.2601    0.0000 Mn  0  2  0  0  0  0  0  0  0  0  0  0
    2.2630    1.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    0.0387    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9557    2.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658    2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742    2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    1.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    3.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157    2.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8813    2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957    2.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8813    1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687    0.7286    0.0000 O   0  0  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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  CHG  3   3  -1  14   2  17  -1
M  END
> <DATABASE_ID>
NP0337733

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Mn++].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.Mn/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>
OXHQNTSSPHKCPB-UHFFFAOYNA-L

> <FORMULA>
C12H22MnO14

> <MOLECULAR_WEIGHT>
445.232

> <EXACT_MASS>
445.038999

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
16.753483175598113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
manganese(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>
3.388205574321856

> <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>
manganese(2+) digluconate

> <JCHEM_VEBER_RULE>
0

$$$$

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       3.651  -3.651   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.504  -4.368   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.504  -5.797   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0      -4.224  -1.789   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.933  -1.216   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.645  -2.075   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.933  -3.651   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.213   0.072   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.357  -1.504   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.075  -2.075   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.363  -1.360   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.075  -3.651   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.072  -4.654   0.000  0.00  0.00           O+0
HETATM   14 Mn   UNK     0      -2.504  -6.086   0.000  0.00  0.00          Mn+2
HETATM   15  O   UNK     0       4.224   2.363   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.077   1.501   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.077   0.072   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0      -3.651   4.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.363   4.795   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.072   3.795   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.501   2.363   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.357   6.086   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.216   4.365   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.645   3.795   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.792   4.510   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.645   2.363   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.502   1.360   0.000  0.00  0.00           O+0
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                                                            
CONECT   15   16                                                            
CONECT   16   15   17   26                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   20   22   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   16   24   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   48    0
END

View in JSmol

Synonyms

Value	Source
D-Gluconate MN(II) salt	Generator

Chemical Formula

C₁₂H₂₂MnO₁₄

Average Mass

445.2320 Da

Monoisotopic Mass

445.03900 Da

IUPAC Name

manganese(2+) bis(2,3,4,5,6-pentahydroxyhexanoate)

Traditional Name

manganese(2+) digluconate

CAS Registry Number

Not Available

SMILES

[Mn++].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.Mn/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

OXHQNTSSPHKCPB-UHFFFAOYNA-L

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-3.4	ChemAxon
pKa (Strongest Acidic)	3.39	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	141.28 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	49.11 m³·mol⁻¹	ChemAxon
Polarizability	16.75 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for D-Gluconic acid Mn(II) salt (NP0337733)

MOL for NP0337733 (D-Gluconic acid Mn(II) salt)

3D MOL for NP0337733 (D-Gluconic acid Mn(II) salt)

3D SDF for NP0337733 (D-Gluconic acid Mn(II) salt)

3D-SDF for NP0337733 (D-Gluconic acid Mn(II) salt)

PDB for NP0337733 (D-Gluconic acid Mn(II) salt)

3D PDB for NP0337733 (D-Gluconic acid Mn(II) salt)

SMILES for NP0337733 (D-Gluconic acid Mn(II) salt)

INCHI for NP0337733 (D-Gluconic acid Mn(II) salt)

Structure for NP0337733 (D-Gluconic acid Mn(II) salt)

3D Structure for NP0337733 (D-Gluconic acid Mn(II) salt)