Record Information
Version1.0
Creation date2010-04-08 22:14:57 UTC
Update date2015-07-21 06:44:31 UTC
Primary IDFDB020317
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePotassium alginate
DescriptionAlginate, sodium calcium belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Alginate, sodium calcium is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number9005-36-1
Structure
Thumb
Synonyms
SynonymSource
Alginic acid, sodium calciumGenerator
Alginic acid potassium saltbiospider
Alginic acid, potassium saltbiospider
E402db_source
Potassium alginatedb_source
Potassium polyalginatebiospider
Potassium polymannuronatebiospider
Predicted Properties
PropertyValueSource
Water Solubility71.7 g/LALOGPS
logP-1.1ALOGPS
logP-2.8ChemAxon
logS-0.74ALOGPS
pKa (Strongest Acidic)2.84ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area201.67 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity77.57 m³·mol⁻¹ChemAxon
Polarizability35.46 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC14H22O13
IUPAC name3-[(6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl)oxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid
InChI IdentifierInChI=1S/C14H22O13/c1-23-7-3(15)6(18)14(27-9(7)11(19)20)25-8-4(16)5(17)13(24-2)26-10(8)12(21)22/h3-10,13-18H,1-2H3,(H,19,20)(H,21,22)
InChI KeyGKFPPCXIBHQRQT-UHFFFAOYSA-N
Isomeric SMILESCOC1OC(C(OC2OC(C(OC)C(O)C2O)C(O)=O)C(O)C1O)C(O)=O
Average Molecular Weight398.3167
Monoisotopic Molecular Weight398.10604079
Classification
Description belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glucuronides
Alternative Parents
Substituents
  • 1-o-glucuronide
  • O-glucuronide
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Dicarboxylic acid or derivatives
  • Oxane
  • Pyran
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Acetal
  • Dialkyl ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
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 DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0537-0649000000-fd1185fda6020ba2a262JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-0942000000-775d60ac1283c12cce3dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-2910000000-246a63743179c0dbf764JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0k92-0449000000-83d7affd8302635a4672JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bti-2955000000-3d8b3cb37d940e57b998JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08fr-5941000000-51b0c6a2790bf9d4331dJSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
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:MNY14-J
EAFUS ID81
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1302431
SuperScent IDNot Available
Wikipedia IDPotassium_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