Record Information
Version1.0
Creation date2010-04-08 22:08:23 UTC
Update date2018-05-28 23:21:03 UTC
Primary IDFDB009054
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCalcium glycerophosphate
DescriptionCalcium glycerophosphate belongs to the class of organic compounds known as glycerophosphates. Glycerophosphates are compounds containing a glycerol linked to a phosphate group. Calcium glycerophosphate is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number27214-00-2
Structure
Thumb
Synonyms
SynonymSource
Calcium glycerophosphoric acidGenerator
Calcium glycerinophosphateChEMBL
Calcium glycerinophosphoric acidGenerator
Calcium glycerol 1-phosphoric acidGenerator
Glycerophosphate, calciumMeSH
GlycerolphosphatesMeSH
GlycerophosphatesMeSH
Calcium 1,3-hydroxypropyl phosphatebiospider
Calcium glycerino-phosphoricumbiospider
Calcium glycerophosphate (jan)biospider
Calcium glycerophosphate (TN)biospider
Calcium glycerophosphoricumbiospider
Glycerol, mono(dihydrogen phosphate), calcium salt (1:1)biospider
Predicted Properties
PropertyValueSource
Water Solubility54.3 g/LALOGPS
logP-1.1ALOGPS
logP-2ChemAxon
logS-0.69ALOGPS
pKa (Strongest Acidic)1.51ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area112.88 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity29.15 m³·mol⁻¹ChemAxon
Polarizability12.93 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC3H7CaO6P
IUPAC namecalcium 3-(phosphonatooxy)propane-1,2-diol
InChI IdentifierInChI=1S/C3H9O6P.Ca/c4-1-3(5)2-9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2
InChI KeyIWIRHXNCFWGFJE-UHFFFAOYSA-L
Isomeric SMILES[Ca++].OCC(O)COP([O-])([O-])=O
Average Molecular Weight210.136
Monoisotopic Molecular Weight209.960615623
Classification
Description belongs to the class of organic compounds known as glycerophosphates. Glycerophosphates are compounds containing a glycerol linked to a phosphate group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphates
Direct ParentGlycerophosphates
Alternative Parents
Substituents
  • Sn-glycerol-3-phosphate
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Secondary alcohol
  • 1,2-diol
  • Organic calcium salt
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility20 mg/mLMERCK INDEX (1996)
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, Positivesplash10-03di-0090000000-c92df1bca3039b36ebc4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0090000000-c92df1bca3039b36ebc4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0090000000-c92df1bca3039b36ebc4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-4fb80cf8db947dd3075eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-4fb80cf8db947dd3075eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0090000000-4fb80cf8db947dd3075eJSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62820
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 ID460
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
FoodReference
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