Record Information
Version1.0
Creation date2010-04-08 22:04:52 UTC
Update date2015-07-20 21:38:46 UTC
Primary IDFDB001212
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAlginic acid
DescriptionAlginates are used to improve food texture, e.g. in ice cream, pie fillings. Emulsifier, stabiliser, thickener Alginic acid, also called algin or alginate, is an anionic polysaccharide distributed widely in the cell walls of brown algae, where it, through binding water, forms a viscous gum. In extracted form it absorbs water quickly; it is capable of absorbing 200-300 times its own weight in water.[1] Its colour ranges from white to yellowish-brown. It is sold in filamentous, granular or powdered forms. (Wikipedia)
CAS Number9005-32-7
Structure
Thumb
Synonyms
SynonymSource
Alginatebiospider
E400db_source
Gum levandb_source
Kelaciddb_source
Levan gumdb_source
Norginedb_source
Saziodb_source
Predicted Properties
PropertyValueSource
Water Solubility217 g/LALOGPS
logP-1.5ALOGPS
logP-4.1ChemAxon
logS-0.29ALOGPS
pKa (Strongest Acidic)3.14ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area192.44 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity77.98 m³·mol⁻¹ChemAxon
Polarizability35.32 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H20O12P2
IUPAC name6-{[2-carboxy-4,5-dihydroxy-6-(phosphanyloxy)oxan-3-yl]oxy}-4,5-dihydroxy-3-phosphanyloxane-2-carboxylic acid
InChI IdentifierInChI=1S/C12H20O12P2/c13-1-3(15)12(24-26)22-6(9(17)18)5(1)21-11-4(16)2(14)8(25)7(23-11)10(19)20/h1-8,11-16H,25-26H2,(H,17,18)(H,19,20)
InChI KeyInChIKey=FHVDTGUDJYJELY-UHFFFAOYSA-N
Isomeric SMILESOC1C(O)C(OC2C(O)C(O)C(OP)OC2C(O)=O)OC(C1P)C(O)=O
Average Molecular Weight418
Monoisotopic Molecular Weight418
Classification
DescriptionThis compound belongs to the class of organic compounds known as glucuronic acid derivatives. These 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 ClassOrganooxygen compounds
ClassCarbohydrates and carbohydrate conjugates
Sub ClassSugar acids and derivatives
Direct ParentGlucuronic acid derivatives
Alternative Parents
Substituents
  • Glucuronic acid or derivatives
  • Pyran carboxylic acid
  • Pyran carboxylic acid or derivatives
  • Pyran
  • Oxane
  • Monosaccharide
  • Dicarboxylic acid or derivatives
  • Secondary alcohol
  • 1,2-diol
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid
  • Carboxylic acid derivative
  • Acetal
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
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 Rotation[a]D -120 (as Na salt in H2O)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9243200000-d5b1e8aa630e36f4264dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-00kb-9121024000-e89a4431b97c85a3aa50View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zir-0194800000-8fb1fd854f8df86247ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-0292000000-c4aac63a56482ad7b286View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-3950000000-f565d444faec7d106d3aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0691-0579300000-8b84d35a3033df525652View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-5963000000-ef424b7a7f11f8d668fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6s-2930000000-18bac6b4cce4b7411c36View in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC01768
Pubchem Compound ID25202446
Pubchem Substance IDNot Available
ChEBI ID17548
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29940
CRC / DFC (Dictionary of Food Compounds) IDBWK37-U:BWK37-U
EAFUS ID84
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1097561
SuperScent IDNot Available
Wikipedia IDAlginic_acid
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
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference