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Showing Compound Calcium ascorbate (FDB001225)

Record Information
Version1.0
Creation date2010-04-08 22:04:53 UTC
Update date2015-07-20 21:38:53 UTC
Primary IDFDB001225
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCalcium ascorbate
Descriptioncalcium bis(5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2,5-dihydrofuran-2-one) belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. Based on a literature review very few articles have been published on calcium bis(5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2,5-dihydrofuran-2-one).
CAS Number5743-27-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
logP-1.9ChemAxon
pKa (Strongest Acidic)4.36ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area107.22 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.03 m³·mol⁻¹ChemAxon
Polarizability15.04 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H16CaO12
IUPAC namecalcium bis(5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2,5-dihydrofuran-2-one)
InChI IdentifierInChI=1S/2C6H8O6.Ca/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,5,7-10H,1H2;/q;;+2
InChI KeyBLORRZQTHNGFTI-UHFFFAOYSA-N
Isomeric SMILES[Ca++].OCC(O)C1OC(=O)C(O)=C1O.OCC(O)C1OC(=O)C(O)=C1O
Average Molecular Weight392.326
Monoisotopic Molecular Weight392.026767131
Classification
Description Belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrofurans
Sub ClassFuranones
Direct ParentButenolides
Alternative Parents
Substituents
  • 2-furanone
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Vinylogous acid
  • Carboxylic acid ester
  • Enediol
  • Lactone
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Oxacycle
  • Carbonyl group
  • Primary alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Organic cation
  • Aliphatic heteromonocyclic 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 ID21967
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDBWR05-S:BWR09-W
EAFUS ID447
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1098031
SuperScent IDNot Available
Wikipedia IDCalcium_ascorbate
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference