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Showing Compound Zinc(II) gluconate (FDB010784)

Record Information
Version1.0
Creation date2010-04-08 22:09:18 UTC
Update date2015-07-20 22:35:23 UTC
Primary IDFDB010784
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameZinc(II) gluconate
DescriptionZinc(II) 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. Zinc(II) gluconate is an extremely weak basic (essentially neutral) compound (based on its pKa). Zinc(II) gluconate is a potentially toxic compound.
CAS Number4468-02-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Zinc(II) gluconic acidGenerator
Bis(D-gluconato-O1,O2)zinc, 9CIdb_source
ZINC GLUCONATEdb_source
Zinc(II) gluconatedb_source
Predicted Properties
PropertyValueSource
Water Solubility40 g/LALOGPS
logP-2ALOGPS
logP-3.4ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
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
Chemical FormulaC12H22O14Zn
IUPAC namezinc(2+) ion bis(2,3,4,5,6-pentahydroxyhexanoate)
InChI IdentifierInChI=1S/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-UHFFFAOYSA-L
Isomeric SMILES[Zn++].OCC(O)C(O)C(O)C(O)C([O-])=O.OCC(O)C(O)C(O)C(O)C([O-])=O
Average Molecular Weight455.704
Monoisotopic Molecular Weight454.03010199
Classification
Description 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
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 31.63%; H 4.87%; O 49.15%; Zn 14.35%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
SpectraNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID452949
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32810
CRC / DFC (Dictionary of Food Compounds) IDCBW08-O:FOO45-D
EAFUS ID3906
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference