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Showing NP-Card for Sodium gluconate (NP0337128)

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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
DescriptionSodium gluconate 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. Sodium gluconate was first documented in 2023 (PMID: 38255645). Based on a literature review a significant number of articles have been published on Sodium gluconate (PMID: 39229329) (PMID: 39092687) (PMID: 38543643) (PMID: 38465700) (PMID: 38231517) (PMID: 38219034).
Structure
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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
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3D MOL for NP0337128 (Sodium gluconate)

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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

$$$$

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3D-SDF for NP0337128 (Sodium gluconate)
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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

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3D PDB for NP0337128 (Sodium gluconate)
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SMILES for NP0337128 (Sodium gluconate)
[Na+].OCC(O)C(O)C(O)C(O)C([O-])=O
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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
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View in JSmol
Synonyms
ValueSource
Sodium gluconic acidGenerator
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
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
    • 

  • Monosaccharide
    • 

  • Fatty acyl
    • 

  • Fatty acid
    • 

  • Carboxylic acid salt
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Organic alkali metal salt
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Polyol
    • 

  • Organic sodium salt
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Primary alcohol
    • 

  • Organic salt
    • 

  • Organic zwitterion
    • 

  • 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-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
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 LinkSodium gluconate  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Li J, Liu L, Gao Z, Chuai X, Liu X, Zhang X, Zhang X, Su X, Xu Q, Deng Z: Bronchoalveolar Lavage Fluid Metagenomic Second-Generation Sequencing Assists in Guiding the Treatment of Visceral Leishmaniasis: A Case Report. Infect Drug Resist. 2024 Aug 30;17:3769-3775. doi: 10.2147/IDR.S468684.  eCollection 2024. [PubMed:39229329  ] 
  2. Yuan L, Zou S, Zhang K, Huang P, Dong Y, Wang J, Fan K, Lam MY, Wu X, Cheng W, Tang R, Chen W, Liu W, Wong KS, Yan K: Bottom Contact Engineering for Ambient Fabrication of >25% Durable Perovskite Solar Cells. Adv Mater. 2024 Oct;36(41):e2409261. doi: 10.1002/adma.202409261. Epub 2024 Aug  2. [PubMed:39092687  ] 
  3. Lai L, Li S, Zhang S, Liu M, Xia L, Ren Y, Cui T: Enhancing Benzo[a]pyrene Degradation by Pantoea dispersa MSC14 through Biostimulation with Sodium Gluconate: Insights into Mechanisms and Molecular Regulation. Microorganisms. 2024 Mar 15;12(3):592. doi: 10.3390/microorganisms12030592. [PubMed:38543643  ] 
  4. Li N, Lin S, Sun W, Xu M, Liu P, Che Z: Application effects of NaCl substitute on the fermentation profile of Pixian douban (broad bean paste). J Food Sci. 2024 Apr;89(4):2137-2157. doi: 10.1111/1750-3841.17018. Epub 2024 Mar  11. [PubMed:38465700  ] 
  5. Byeon H, An Y, Kim T, Rayamajhi V, Lee J, Shin H, Jung S: Effects of Four Organic Carbon Sources on the Growth and Astaxanthin Accumulation of Haematococcus lacustris. Life (Basel). 2023 Dec 24;14(1):29. doi: 10.3390/life14010029. [PubMed:38255645  ] 
  6. Li X, Chen Z, Ruan P, Hu X, Lu B, Yuan X, Tian S, Zhou J: Inducing preferential growth of the Zn (002) plane by using a multifunctional chelator for achieving highly reversible Zn anodes. Nanoscale. 2024 Feb 8;16(6):2923-2930. doi: 10.1039/d3nr05699f. [PubMed:38231517  ] 
  7. Karthikeyan HR, Rajakumaran A, Rajendran MR, Balaji L: Evaluation of Effect of Natural Extract Sodium Gluconate on Smear Layer and Dentine Decalcification Compared with EDTA - An In-vitro Study. Eur Endod J. 2023 Aug;8(4):274-279. doi: 10.14744/eej.2023.93063. [PubMed:38219034  ] 
  8. Hu S, Ma H, Fan X, Tao H, Yang X: Simultaneously Tailoring Zinc Deposition and Solvation Structure by Electrolyte Additive. ACS Appl Mater Interfaces. 2024 Jan 10;16(1):933-942. doi:  10.1021/acsami.3c16717. Epub 2023 Dec 26. [PubMed:38148324  ]