Showing metabocard for Calcium (BMDB0000464)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:31:07 UTC
Update Date2020-06-04 22:44:30 UTC
MCDB ID BMDB0000464
Secondary Accession Numbers
  • BMDB00464
Metabolite Identification
Common NameCalcium
DescriptionCalcium, also known as ca(2+) or calcium ion, 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. Calcium exists as a solid, possibly soluble (in water), and possibly neutral molecule. Calcium exists in all living species, ranging from bacteria to humans. Calcium is a potentially toxic compound. Calcium has been found to be associated with several diseases known as sucrase-isomaltase deficiency, bartter syndrome, type 3, mitochondrial trifunctional protein deficiency, and bartter syndrome, type 5, antenatal, transient; also calcium has been linked to the inborn metabolic disorders including primary hypomagnesemia.
Structure
Thumb
MOLSDFPDBSMILESInChI
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
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point850 °CNot 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-382f6681443a5ba4aff62015-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-382f6681443a5ba4aff62015-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-382f6681443a5ba4aff62015-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-b897a59dd4cd48dea0d12015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-b897a59dd4cd48dea0d12015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-b897a59dd4cd48dea0d12015-09-15View Spectrum
Concentrations
StatusValueReferenceDetails
Detected and Quantified34430 +/- 3490 uM details
Detected and Quantified26000 - 32000 uM details
Detected and Quantified28300 - 54200 uM details
Detected and Quantified31937 uM details
Detected and Quantified31937 uM details
Detected and Quantified31189 uM details
Detected and Quantified50900 uM details
Detected and Quantified25201 uM details
Detected and Quantified35430 uM details
Detected and Quantified31937 uM details
Detected and Quantified31189 uM details
Detected and Quantified35680 uM details
Detected and Quantified32187 uM details
Detected and Quantified30440 uM details
Detected and Quantified30440 uM details
Detected and Quantified30440 uM details
Detected and Quantified30440 uM details
Detected and Quantified29692 uM details
Detected and Quantified35680 uM details
Detected and Quantified31937 uM details
Detected and Quantified35680 uM details
Detected and Quantified29941 uM details
Detected and Quantified29941 uM details
Detected and Quantified30940 uM details
Detected and Quantified30940 uM details
Detected and Quantified30940 uM details
Detected and Quantified28195 uM details
Detected and Quantified28195 uM details
Detected and Quantified27945 uM details
Detected and Quantified28944 uM details
Detected and Quantified28944 uM details
Detected and Quantified30440 uM
  • Park, Y. W; Juáre...
 details
Detected and Quantified28909 +/- 2255 uM details
Detected and Quantified26132 +/- 1964 uM details
Detected and Quantified25529 +/- 803 uM details
Detected and Quantified32909 +/- 2255 uM details
Detected and Quantified29692 - 30940 uM details
Detected and Quantified29941 uM details
Detected and Quantified uM details
Detected and Quantified uM details
Detected and Quantified uM details
Detected and Quantified uM details
Detected and Quantified uM details
HMDB IDHMDB0000464
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003513
KNApSAcK IDNot Available
Chemspider ID266
KEGG Compound IDC00076
BioCyc IDNot Available
BiGG ID33764
Wikipedia LinkCalcium
METLIN IDNot Available
PubChem Compound271
PDB IDNot Available
ChEBI ID29108
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Zhang P, Allen JC: A novel dialysis procedure measuring free Zn2+ in bovine milk and plasma. J Nutr. 1995 Jul;125(7):1904-10. doi: 10.1093/jn/125.7.1904. [PubMed:7616307 ]
  2. Gaucheron F: The minerals of milk. Reprod Nutr Dev. 2005 Jul-Aug;45(4):473-83. doi: 10.1051/rnd:2005030. [PubMed:16045895 ]
  3. Tsioulpas A, Grandison AS, Lewis MJ: Changes in physical properties of bovine milk from the colostrum period to early lactation. J Dairy Sci. 2007 Nov;90(11):5012-7. doi: 10.3168/jds.2007-0192. [PubMed:17954740 ]
  4. Jensen HB, Poulsen NA, Andersen KK, Hammershoj M, Poulsen HD, Larsen LB: Distinct composition of bovine milk from Jersey and Holstein-Friesian cows with good, poor, or noncoagulation properties as reflected in protein genetic variants and isoforms. J Dairy Sci. 2012 Dec;95(12):6905-17. doi: 10.3168/jds.2012-5675. Epub 2012 Oct 3. [PubMed:23040012 ]
  5. Gaucheron F: Milk and dairy products: a unique micronutrient combination. J Am Coll Nutr. 2011 Oct;30(5 Suppl 1):400S-9S. [PubMed:22081685 ]
  6. Park, Y. W; Juárez, Manuela ; Ramos, M.; Haenlein, G. F. W. (2007). Park, Y. W; Juárez, Manuela ; Ramos, M.; Haenlein, G. F. W.. Physico-chemical characteristics of goat and sheep milk. Small Ruminant Res.(2007) 68:88-113 doi: 10.1016/j.smallrumres.2006.09.013. Small Ruminant Research.
  7. A. Foroutan et al. (2019). A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation). Journal of Agricultural and Food Chemistry.
  8. USDA Food Composition Databases [Link]
  9. Fooddata+, The Technical University of Denmark (DTU) [Link]