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Showing Compound Calcium diglutamate (FDB020320)

Record Information
Version1.0
Creation date2010-04-08 22:14:57 UTC
Update date2025-11-19 02:29:40 UTC
Primary IDFDB020320
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCalcium diglutamate
DescriptionFlavour enhancer; salt substitute Calcium diglutamate, sometimes abbreviated CDG and also called calcium glutamate, is a compound with formula Ca(C5H8NO4)2. It is a calcium acid salt of glutamic acid. CDG is a flavor enhancer (E number E623) ? it is the calcium analog of monosodium glutamate (MSG). Because the glutamate is the actual flavor-enahancer, DCG has the same flavor-enhancing properties as MSG, but without the increased sodium content. As a soluble source of calcium ions, this chemical is also used as a first-aid treatment for exposure to hydrofluoric acid.
CAS Number5996-22-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Ethyl 3-methyl-7-oxo-2-phenyl-1H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acidGenerator
Calcium diglutamic acidGenerator
Calcium diglutamatedb_source
E623db_source
Predicted Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP1.74ALOGPS
logP1.73ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)6.07ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity92.16 m³·mol⁻¹ChemAxon
Polarizability31.78 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H15N3O3
IUPAC nameethyl 3-methyl-7-oxo-2-phenyl-1H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
InChI IdentifierInChI=1S/C16H15N3O3/c1-3-22-16(21)12-9-17-14-10(2)13(18-19(14)15(12)20)11-7-5-4-6-8-11/h4-9,18H,3H2,1-2H3
InChI KeyDVXPSCPBKPUDFJ-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)C1=CN=C2N(NC(=C2C)C2=CC=CC=C2)C1=O
Average Molecular Weight297.3086
Monoisotopic Molecular Weight297.111341361
Classification
Description Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPhenylpyrazoles
Alternative Parents
Substituents
  • Phenylpyrazole
  • Pyrazolo[1,5-a]pyrimidine
  • Pyrimidine-5-carboxylic acid or derivatives
  • Pyrimidine-5-carboxylic acid
  • Pyrazolopyrimidine
  • Pyrimidone
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyrimidine
  • Heteroaromatic compound
  • Vinylogous amide
  • Carboxylic acid ester
  • Lactam
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 36.14%; H 4.85%; Ca 12.06%; N 8.43%; O 38.52%DFC
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
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-52d18ce1425ed757121c2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0umj-0090000000-9501e50a3e72c8a255132019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dj-2940000000-ad719d60131f7f24887b2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-006t-0090000000-4fcc88210c1f89b368602019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006t-0790000000-c8f37a9520172042da1b2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dm-5970000000-3e0570ba55a0ef4baeb32019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-1e5f7bac6cf599ad3afc2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fdk-0090000000-73901a4b58c2765a7e002021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ff0-0980000000-87d1a40ad4e204b167392021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-811d28ec4d341db8828d2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-e7b43467d1038212b6612021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00r2-2930000000-37da77d96c7dc98c409b2021-10-21View Spectrum
NMRNot Available
ChemSpider ID668176
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID764175
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDHHT64-G:MNY30-L
EAFUS ID457
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1594421
SuperScent IDNot Available
Wikipedia IDCalcium_diglutamate
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