Record Information
Version1.0
Creation date2010-04-08 22:14:25 UTC
Update date2015-07-21 06:36:47 UTC
Primary IDFDB019541
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSodium alginate
DescriptionStabiliser, emulsifier, thickener, formulation aid [DFC] The chemical compound sodium alginate is the sodium salt of alginic acid. Sodium alginate is a gum, extracted from the cell walls of brown algae. As a flavorless gum, it is used by the foods industry to increase viscosity and as an emulsifier. As a food additive, sodium alginate is used especially in the production of gel-like foods. For example, bakers' "Chellies" are often gelled alginate "jam." [Wikipedia]
CAS Number9005-38-3
Structure
Thumb
Synonyms
SynonymSource
Sodium 3,4,5,6-tetrahydroxyoxane-2-carboxylic acidGenerator
Sodium alginic acidGenerator
Algindb_source
E401db_source
Sodium alginatedb_source
Predicted Properties
PropertyValueSource
Water Solubility782 g/LALOGPS
logP-1.9ALOGPS
logP-2.6ChemAxon
logS0.56ALOGPS
pKa (Strongest Acidic)3.21ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area130.28 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.63 m³·mol⁻¹ChemAxon
Polarizability15.89 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H9NaO7
IUPAC namesodium 3,4,5,6-tetrahydroxyoxane-2-carboxylate
InChI IdentifierInChI=1S/C6H10O7.Na/c7-1-2(8)4(5(10)11)13-6(12)3(1)9;/h1-4,6-9,12H,(H,10,11);/q;+1/p-1
InChI KeyMSXHSNHNTORCAW-UHFFFAOYSA-M
Isomeric SMILES[Na+].OC1OC(C(O)C(O)C1O)C([O-])=O
Average Molecular Weight216.1212
Monoisotopic Molecular Weight216.024597317
Classification
Description Belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentGlucuronic acid derivatives
Alternative Parents
Substituents
  • Glucuronic acid or derivatives
  • Beta-hydroxy acid
  • Hydroxy acid
  • Monosaccharide
  • Oxane
  • Pyran
  • Carboxylic acid salt
  • Hemiacetal
  • Secondary alcohol
  • Polyol
  • Organic alkali metal salt
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Organic sodium salt
  • Hydrocarbon derivative
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Organic salt
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical statesolid
Physical DescriptionPale yellow-brown powderCCD
Mass CompositionNot Available
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 Data[neutral] lmax 260 () (H2O) (Berdy)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0910000000-a8fa5aa99ce00ec360042019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-2900000000-f6011591fa48d641ae962019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-9800000000-6fe9f505a813b3eadebc2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016s-1910000000-334cd9698e2d73be87d22019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-6900000000-fe0ee96ff4530b41a41d2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0536-9300000000-54d91c5ee7aee6ac98952019-02-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID24884455
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDBWK37-U:MBX06-X
EAFUS ID82
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1004521
SuperScent IDNot Available
Wikipedia IDSodium_alginate
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
Flavours
FlavorCitations
odorless
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference