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Showing Compound Calcium cyclamate (FDB009053)

Record Information
Version1.0
Creation date2010-04-08 22:08:23 UTC
Update date2018-05-28 23:21:03 UTC
Primary IDFDB009053
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCalcium cyclamate
Descriptioncalcium dihydrate bis(N-cyclohexylsulfamate) belongs to the class of organic compounds known as cyclamates. Cyclamates are compounds containing a cyclohexylsulfamic acid moiety. Based on a literature review very few articles have been published on calcium dihydrate bis(N-cyclohexylsulfamate).
CAS Number5897-16-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
logP0.61ChemAxon
pKa (Strongest Acidic)-0.83ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area69.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.1 m³·mol⁻¹ChemAxon
Polarizability17.37 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H28CaN2O8S2
IUPAC namecalcium dihydrate bis(N-cyclohexylsulfamate)
InChI IdentifierInChI=1S/2C6H13NO3S.Ca.2H2O/c2*8-11(9,10)7-6-4-2-1-3-5-6;;;/h2*6-7H,1-5H2,(H,8,9,10);;2*1H2/q;;+2;;/p-2
InChI KeyRBTQJTVPZBDPIF-UHFFFAOYSA-L
Isomeric SMILESO.O.[Ca++].[O-]S(=O)(=O)NC1CCCCC1.[O-]S(=O)(=O)NC1CCCCC1
Average Molecular Weight432.567
Monoisotopic Molecular Weight432.091298417
Classification
Description Belongs to the class of organic compounds known as cyclamates. Cyclamates are compounds containing a cyclohexylsulfamic acid moiety.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassSulfamic acid derivatives
Sub ClassCyclamates
Direct ParentCyclamates
Alternative Parents
Substituents
  • Cyclamic_acid_derivative
  • Sulfuric acid monoamide
  • Organic sulfuric acid or derivatives
  • Organic calcium salt
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organonitrogen compound
  • Aliphatic homomonocyclic 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 ID22186
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 ID456
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
Processing...
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