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Record Information
Version1.0
Creation Date2016-07-13 19:43:39 UTC
Update Date2020-03-11 21:23:49 UTC
LmdbLMDB00159
Secondary Accession NumbersNone
Metabolite Identification
Common NameCalcium
DescriptionCalcium is essential for the normal growth and maintenance of bones and teeth, and calcium requirements must be met throughout life. Requirements are greatest during periods of growth, such as childhood, during pregnancy and when breast-feeding. Long-term calcium deficiency can lead to osteoporosis, in which the bone deteriorates and there is an increased risk of fractures. Adults need between 1,000 and 1,300 mg of calcium in their daily diet. Calcium is essential for living organisms, particularly in cell physiology, and is the most common metal in many animals. Physiologically, it exists as an ion in the body. Calcium combines with phosphorus to form calcium phosphate in the bones and teeth. It is essential for the normal functioning of nerves and muscles and plays a role in blood coagulation (as factor IV) and in many enzymatic processes. Calcium is an important component of a healthy diet. A deficit can affect bone and tooth formation, while overretention can cause kidney stones. Vitamin D is needed to absorb calcium. Dairy products, such as milk and cheese, are a well-known source of calcium. However, some individuals are allergic to dairy products and even more people, particularly those of non-European descent, are lactose-intolerant, leaving them unable to consume dairy products. Fortunately, many other good sources of calcium exist. These include: seaweeds such as kelp, wakame and hijiki; nuts and seeds (like almonds and sesame); beans; amaranth; collard greens; okra; rutabaga; broccoli; kale; and fortified products such as orange juice and soy milk. Calcium has also been found to assist in the production of lymphatic fluids.
Structure
Thumb
Synonyms
ValueSource
Ca(2+)ChEBI
Ca2+ChEBI
CALCIUM ionChEBI
Calcium, doubly charged positive ionChEBI
Calcium(2+)Kegg
CaHMDB
Calcium elementHMDB
Chemical FormulaCa
Average Molecular Weight40.078
Monoisotopic Molecular Weight39.962591155
IUPAC Namecalcium(2+) ion
Traditional Namecalcium(2+) ion
CAS Registry Number7440-70-2
SMILES
[Ca++]
InChI Identifier
InChI=1S/Ca/q+2
InChI KeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as homogeneous alkaline earth metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a alkaline earth metal atom.
KingdomInorganic compounds
Super ClassHomogeneous metal compounds
ClassHomogeneous alkaline earth metal compounds
Sub ClassNot Available
Direct ParentHomogeneous alkaline earth metal compounds
Alternative ParentsNot Available
Substituents
  • Homogeneous alkaline earth metal
Molecular FrameworkNot Available
External Descriptors
Ontology
StatusDetected and Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.57ChemAxon
pKa (Strongest Acidic)3.09ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity0 m³·mol⁻¹ChemAxon
Polarizability1.78 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-382f6681443a5ba4aff6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-382f6681443a5ba4aff6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-382f6681443a5ba4aff6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-b897a59dd4cd48dea0d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-b897a59dd4cd48dea0d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-b897a59dd4cd48dea0d1Spectrum
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue Locations
  • Follicular Fluid
  • Milk
  • Plasma
  • Ruminal Fluid
  • Serum
Concentrations
BiofluidStatusValueConditionSpeciesReferenceDetails
Follicular FluidDetected and Quantified2145.816 uMNot AvailableBovine
    • C. Lutwak-Mann. N...
details
Follicular FluidDetected and Quantified1946.205 +/- 998.0538 uMNot AvailablePorcine details
MilkDetected and Quantified1,062.33+/-45.39 mg/kgNot AvailableBovine details
MilkDetected and Quantified1,120.16+/-26.21 mg/kgNot AvailableBovine details
MilkDetected and Quantified1,271.44+/-21.81 mg/kgNot AvailableBovine details
MilkDetected and Quantified1,457.92+/-23.99 mg/kgNot AvailableBovine details
MilkDetected and Quantified1,632.04+/-23.08 mg/kgNot AvailableBovine details
MilkDetected and Quantified2110 mg/kgNot AvailableOvine details
MilkDetected and Quantified2120 mg/kgNot AvailableOvine details
MilkDetected and Quantified2190 mg/kgNot AvailableOvine details
MilkDetected and Quantified2220 mg/kgNot AvailableOvine details
MilkDetected and Quantified2220 mg/kgNot AvailableOvine details
MilkDetected and Quantified2330 mg/kgNot AvailableOvine details
MilkDetected and Quantified1070-1180 mg/kgNot AvailableCaprine details
MilkDetected and Quantified1090-1140 mg/kgNot AvailableCaprine details
MilkDetected and Quantified1090-1200 mg/kgNot AvailableCaprine details
MilkDetected and Quantified970-1170 mg/kgNot AvailableCaprine details
MilkDetected and Quantified1,097.94 +/- 24.74 mg/kgNot AvailableBovine details
MilkDetected and Quantified703.75 +/- 49.29 mg/kgNot AvailableBovine details
MilkDetected and Quantified736.72 +/- 28.46 mg/kgNot AvailableBovine details
MilkDetected and Quantified857.13 +/- 23.68 mg/kgNot AvailableBovine details
MilkDetected and Quantified939.92 +/- 25.71 mg/kgNot AvailableBovine details
MilkDetected and Quantified358.58 +/- 26.06 mg/kgNot AvailableBovine details
MilkDetected and Quantified383.44 +/- 15.05 mg/kgNot AvailableBovine details
MilkDetected and Quantified414.31 +/- 12.52 mg/kgNot AvailableBovine details
MilkDetected and Quantified518.00 +/- 26.68 mg/kgNot AvailableBovine details
MilkDetected and Quantified534.09 +/- 25.67 mg/kgNot AvailableBovine details
MilkDetected and Quantified1220 mg/kgNot AvailableBovine
    • Park, Y. W; Juáre...
details
MilkDetected and Quantified1930 mg/kgNot AvailableOvine
    • Park, Y. W; Juáre...
details
MilkDetected and Quantified1340 mg/kgNot AvailableCaprine
    • Park, Y. W; Juáre...
details
PlasmaDetected and Quantified2495.134 +/- 99.805 uMNot AvailableBovine
    • C. R. E. Cogginsa...
details
PlasmaDetected and Quantified770 +/- 20 uMNot AvailableBovine
    • Abdullah BAŞOĞLU,...
details
PlasmaDetected and Quantified770 +/- 60 uMNot AvailableBovine
    • Abdullah BAŞOĞLU,...
details
PlasmaDetected and Quantified880 +/- 40 uMNot AvailableBovine
    • Abdullah BAŞOĞLU,...
details
Ruminal FluidDetected and Quantified1,050 uMNot AvailableBovine
    • Saleem F, Bouatra...
details
Ruminal FluidDetected and Quantified931.0 +/- 27.0 uMNot AvailableBovine
    • Saleem F, Bouatra...
details
Ruminal FluidDetected and Quantified5364.539 uMNot AvailableOvine
    • M.L.K. Bonsi, P.O...
details
Ruminal FluidDetected and Quantified10105.295-12600.429 uMNot AvailableOvine
    • M.L.K. Bonsi, P.O...
details
Ruminal FluidDetected and Quantified10255.00274-14596.537 uMNot AvailableOvine
    • M.L.K. Bonsi, P.O...
details
SerumDetected but not QuantifiedNot ApplicableNot AvailableBovine details
SerumDetected and Quantified2829.8 +/- 645.13 uMNot AvailableOvine
    • Candidate serum m...
details
SerumDetected and Quantified2694.745 +/- 74.854 uMNot AvailablePorcine details
SerumDetected and Quantified2500 uMNot AvailableBovine details
SerumDetected and Quantified2550 uMNot AvailableBovine details
SerumDetected and Quantified2485.154-4037.128 uMNot AvailableBovine
    • Arthur K. Anderso...
details
DrugBank IDNot Available
HMDB IDHMDB0000464
FooDB IDFDB003513
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG ID33764
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkCalcium
Chemspider ID266
ChEBI ID29108
PubChem Compound ID271
Kegg Compound IDC00076
YMDB IDYMDB00358
ECMDB IDECMDB21195
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available