ContaminantDB: SODIUM GLUCONATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:26:30 UTC

Update Date

2016-11-09 01:09:56 UTC

Accession Number

CHEM007505

Identification

Common Name

SODIUM GLUCONATE

Class

Small Molecule

Description

An organic sodium salt having D-gluconate as the counterion.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
OECD HPV Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
D-Gluconic acid, monosodium salt	ChEBI
Gluconic acid sodium salt	ChEBI
Monosodium D-gluconate	ChEBI
Monosodium gluconate	ChEBI
Sodium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate	ChEBI
D-Gluconate, monosodium salt	Generator
Gluconate sodium salt	Generator
Monosodium D-gluconic acid	Generator
Monosodium gluconic acid	Generator
Sodium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid	Generator
Sodium gluconic acid	Generator
Gluconic acid, fe(+2) salt, dihydrate	MeSH
Gluconic acid, aluminum (3:1) salt	MeSH
Gluconic acid, lanthanum(+3) salt	MeSH
Gluconic acid, monolithium salt	MeSH
D-Gluconic acid	MeSH
Gluconic acid, (159)dysprosium-labeled salt	MeSH
Gluconic acid, (99)technecium (5+) salt	MeSH
Gluconic acid, 6-(14)C-labeled	MeSH
Gluconic acid, copper salt	MeSH
Gluconic acid, magnesium (2:1) salt	MeSH
Gluconic acid, manganese (2:1) salt	MeSH
Gluconic acid, zinc salt	MeSH
Gluconic acid, cesium(+3) salt	MeSH
Zinc gluconate	MeSH
Gluconic acid, (14)C-labeled	MeSH
Gluconic acid, 1-(14)C-labeled	MeSH
Gluconic acid, cobalt (2:1) salt	MeSH
Gluconic acid, tin(+2) salt	MeSH
D-Gluconate	MeSH
Boron gluconate	MeSH
Gluconate	MeSH
Gluconic acid	MeSH
Gluconic acid, (113)indium-labeled	MeSH
Gluconic acid, monosodium salt	MeSH
Magnesium gluconate	MeSH
Manganese gluconate	MeSH
Gluconic acid, sodium salt	MeSH
Lithium gluconate	MeSH
Magnerot	MeSH
Gluconic acid, calcium salt	MeSH
Gluconic acid, monopotassium salt	MeSH
Gluconic acid, strontium (2:1) salt	MeSH
Gluconic acid, ammonium salt	MeSH
Gluconic acid, potassium salt	MeSH

Chemical Formula

C₆H₁₁NaO₇

Average Molecular Mass

218.137 g/mol

Monoisotopic Mass

218.040 g/mol

CAS Registry Number

527-07-1

IUPAC Name

sodium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

Traditional Name

sodium D-gluconate

SMILES

[Na+].[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O

InChI Identifier

InChI=1S/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/t2-,3-,4+,5-;/m1./s1

InChI Key

UPMFZISCCZSDND-JJKGCWMISA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar acids and derivatives

Alternative Parents

Substituents

Gluconic_acid
Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Hydroxy fatty acid
Hydroxy acid
Fatty acyl
Fatty acid
Monosaccharide
Carboxylic acid salt
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Organic alkali metal salt
Monocarboxylic acid or derivatives
Polyol
Organic sodium salt
Organic oxide
Hydrocarbon derivative
Organic salt
Carbonyl group
Organic zwitterion
Alcohol
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic sodium salt (CHEBI:84997 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	549 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-3.4	ChemAxon
logS	0.4	ALOGPS
pKa (Strongest Acidic)	3.39	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	141.28 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	49.11 m³·mol⁻¹	ChemAxon
Polarizability	16.62 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01t9-3910000000-f9e103712665a44384d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03e9-9500000000-3c306b8383712647b9b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08pv-9000000000-c861c860f4da7c8d327b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0kor-9700000000-ed4f798de632cb123241	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9300000000-034b93247d9adef5d466	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-c1f51fe041b8aa8f0f0a	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DBSALT002440

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Sodium_gluconate

Chemspider ID

Not Available

ChEBI ID

84997

PubChem Compound ID

84687

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=25172693

SODIUM GLUCONATE (CHEM007505)

Structure for CHEM007505: SODIUM GLUCONATE