Record Information
Version1.0
Creation date2010-04-08 22:05:50 UTC
Update date2019-11-27 17:09:32 UTC
Primary IDFDB003513
Secondary Accession Numbers
  • FDB030706
Chemical Information
FooDB NameCalcium
DescriptionCalcium, also known as ca2+ 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 is possibly neutral. Calcium exists in all living species, ranging from bacteria to humans. Calcium is found, on average, in the highest concentration within a few different foods, such as milk (cow), garden tomato (var.), and leavening agents and in a lower concentration in mountain yams, agaves, and marshmallows. Calcium has also been detected, but not quantified in, several different foods, such as rums, garden onion (var.), brassicas, half-highbush blueberries, and mulberries. This could make calcium a potential biomarker for the consumption of these foods. Calcium is a potentially toxic compound.
CAS Number7440-70-2
Structure
Thumb
Synonyms
SynonymSource
Ca(2+)ChEBI
Ca2+ChEBI
CALCIUM ionChEBI
Calcium, doubly charged positive ionChEBI
Calcium(2+)Kegg
CaHMDB
Calcium elementHMDB
Predicted Properties
PropertyValueSource
logP-0.57ChemAxon
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaCa
IUPAC namecalcium(2+) ion
InChI IdentifierInChI=1S/Ca/q+2
InChI KeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
Isomeric SMILES[Ca++]
Average Molecular Weight40.078
Monoisotopic Molecular Weight39.962591155
Classification
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
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point850 oC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
Charge+2
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-382f6681443a5ba4aff6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-382f6681443a5ba4aff6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-382f6681443a5ba4aff6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-b897a59dd4cd48dea0d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-b897a59dd4cd48dea0d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-b897a59dd4cd48dea0d1View in MoNA
ChemSpider ID266
ChEMBL IDNot Available
KEGG Compound IDC00076
Pubchem Compound ID271
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB01373
HMDB IDHMDB00464
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDCALCIUM
BIGG ID33764
KNApSAcK IDNot Available
HET IDCA
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDCalcium
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
anti allergic50857 A drug used to treat allergic reactions.DUKE
anti anxiety52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti arrhythmic38070 A drug used for the treatment or prevention of cardiac arrhythmias. Anti-arrhythmia drugs may affect the polarisation-repolarisation phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibres.DUKE
anti arthritic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti atherosclerotic38070 A drug used for the treatment or prevention of cardiac arrhythmias. Anti-arrhythmia drugs may affect the polarisation-repolarisation phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibres.DUKE
anti climactericDUKE
anti depressant52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
antidote50247 Any protective agent counteracting or neutralizing the action of poisons.DUKE
anti hyperkineticDUKE
anti hypertensive52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti insomniac52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti menopausal52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti obesity52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti osteoporotic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti periodontiticDUKE
anti premenstrual syndrome52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti rheumatic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti stress52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti ticDUKE
anxiolytic35474 Anxiolytic drugs are agents that alleviate anxiety, tension, and anxiety disorders, promote sedation, and have a calming effect without affecting clarity of consciousness or neurologic conditions.DUKE
calcium channel blocker38215 One of a class of drugs that acts by selective inhibition of calcium influx through cell membranes or on the release and binding of calcium in intracellular pools.DUKE
diuretic35498 An agent that promotes the excretion of urine through its effects on kidney function.DUKE
hypocholesterolemicDUKE
hypotensiveDUKE
laxative50503 An agent that produces a soft formed stool, and relaxes and loosens the bowels, typically used over a protracted period, to relieve constipation. Compare with cathartic, which is a substance that accelerates defecation. A substances can be both a laxative and a cathartic.DUKE
tranquilizerDUKE
vasodilator35620 A drug used to cause dilation of the blood vessels.DUKE
Enzymes
NameGene NameUniProt ID
NOS1 mutantNOS1B3VK56
Inositol-trisphosphate 3-kinase AITPKAP23677
Myosin light chain kinase 2, skeletal/cardiac muscleMYLK2Q9H1R3
Calcium/calmodulin-dependent protein kinase type II subunit deltaCAMK2DQ13557
UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunitOGTO15294
LaforinEPM2AO95278
Cartilage oligomeric matrix proteinCOMPP49747
Dual specificity protein phosphatase 2DUSP2Q05923
Polypeptide N-acetylgalactosaminyltransferase 13GALNT13Q68VI8
Dual specificity protein phosphatase CDC14ACDC14AQ9UNH5
Dual specificity protein phosphatase CDC14BCDC14BO60729
Cyclin-dependent kinase inhibitor 3CDKN3Q16667
RNA polymerase II subunit A C-terminal domain phosphataseCTDP1Q9Y5B0
Dual specificity protein phosphatase 10DUSP10Q9Y6W6
Dual specificity protein phosphatase 13DUSP13Q9UII6
Dual specificity protein phosphatase 16DUSP16Q9BY84
Dual specificity protein phosphatase 19DUSP19Q8WTR2
Dual specificity protein phosphatase 1DUSP1P28562
Dual specificity protein phosphatase 3DUSP3P51452
Dual specificity protein phosphatase 4DUSP4Q13115
Dual specificity protein phosphatase 5DUSP5Q16690
Dual specificity protein phosphatase 6DUSP6Q16828
Dual specificity protein phosphatase 7DUSP7Q16829
Dual specificity protein phosphatase 8DUSP8Q13202
Pp-GalNAc-transferase 20GALNT20Q2L4S5
Calcium/calmodulin-dependent protein kinase IDCAMK1DQ5SQQ7
Calcium/calmodulin-dependent protein kinase (CaM kinase) II betaCAMK2BA4D2J9
Dual specificity protein phosphatase 14DUSP14O95147
Dual specificity protein phosphatase 15DUSP15Q9H1R2
Serine/threonine-protein phosphatase 2A regulatory subunit B'' subunit betaPPP2R3BQ9Y5P8
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1CTDSP1Q9GZU7
Dual specificity protein phosphatase 21DUSP21Q9H596
Glutamyl aminopeptidaseENPEPQ07075
Bone morphogenetic protein 1BMP1P13497
Putative uncharacterized protein DKFZp686I0955DKFZp686I0955Q5HYC3
Calcium/calmodulin-dependent protein kinase I, isoform CRA_aCAMK1B0YIY3
Serine/threonine-protein phosphatasePPP2CAB3KUN1
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Saxholt, E., et al. 'Danish food composition databank, revision 7.' Department of Nutrition, National Food Institute, Technical University of Denmark (2008).
— U.S. Department of Agriculture, Agricultural Research Service. 2008. USDA National Nutrient Database for Standard Reference, Release 21. Nutrient Data Laboratory Home Page.
— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).