Record Information
Version1.0
Creation date2010-04-08 22:08:24 UTC
Update date2018-05-28 23:21:20 UTC
Primary IDFDB009092
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCarboxymethyl cellulose, sodium salt
Descriptionsodium 2,3,4,5,6-pentahydroxyhexanal acetate, also known as carmellose sodium or C.M.C., belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. Based on a literature review very few articles have been published on sodium 2,3,4,5,6-pentahydroxyhexanal acetate.
CAS Number9004-32-4
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
logP-3.6ChemAxon
pKa (Strongest Acidic)11.8ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area118.22 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.35 m³·mol⁻¹ChemAxon
Polarizability16.07 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H15NaO8
IUPAC namesodium 2,3,4,5,6-pentahydroxyhexanal acetate
InChI IdentifierInChI=1S/C6H12O6.C2H4O2.Na/c7-1-3(9)5(11)6(12)4(10)2-8;1-2(3)4;/h1,3-6,8-12H,2H2;1H3,(H,3,4);/q;;+1/p-1
InChI KeyQMGYPNKICQJHLN-UHFFFAOYSA-M
Isomeric SMILES[Na+].CC([O-])=O.OCC(O)C(O)C(O)C(O)C=O
Average Molecular Weight262.1897
Monoisotopic Molecular Weight262.066462131
Classification
Description Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentHexoses
Alternative Parents
Substituents
  • Hexose monosaccharide
  • Medium-chain aldehyde
  • Beta-hydroxy aldehyde
  • Acetate salt
  • Alpha-hydroxyaldehyde
  • Carboxylic acid salt
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic alkali metal salt
  • Monocarboxylic acid or derivatives
  • Polyol
  • Organic sodium salt
  • Aldehyde
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Carbonyl group
  • Primary alcohol
  • Organic salt
  • Organic zwitterion
  • Aliphatic acyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
SpectraNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID23706213
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID521
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
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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