Record Information
Version1.0
Creation date2010-04-08 22:05:50 UTC
Update date2024-11-29 22:26:55 UTC
Primary IDFDB003513
Secondary Accession Numbers
  • FDB030706
Chemical Information
FooDB 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 is possibly neutral. Calcium exists in all living species, ranging from bacteria to humans. In humans, calcium is involved in amiodarone action pathway. Outside of the human body, 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 madeira wines, redcurrants, and sharks. Calcium has also been detected, but not quantified in, several different foods, such as lupines, tronchuda cabbages, oil-seed camellia, black elderberries, and spotted seals. 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
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
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
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
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-382f6681443a5ba4aff62015-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-382f6681443a5ba4aff62015-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-382f6681443a5ba4aff62015-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-b897a59dd4cd48dea0d12015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-b897a59dd4cd48dea0d12015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-b897a59dd4cd48dea0d12015-09-15View Spectrum
NMRNot Available
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 An agent that reduces or blocks allergic reactions, commonly used to manage symptoms of allergies, such as itching, sneezing, and inflammation, by inhibiting the release of histamine and other chemical mediators, providing relief in conditions like hay fever, asthma, and skin allergies.DUKE
Anti-anxiety52217 An agent that reduces anxiety symptoms, commonly used in managing anxiety disorders, by modulating neurotransmitters such as GABA and serotonin, promoting relaxation and calming effects, with key medical uses including treatment of generalized anxiety, panic disorders, and social anxiety.DUKE
Anti-arrhythmic38070 An agent that regulates heart rhythm, correcting irregular heartbeat patterns. Therapeutically, it restores normal cardiac function, commonly used to manage arrhythmias, prevent sudden cardiac death, and treat conditions like atrial fibrillation and ventricular tachycardia.DUKE
Anti-arthritic52217 An agent that reduces joint inflammation and alleviates symptoms of arthritis, commonly used in managing rheumatoid arthritis, osteoarthritis, and other inflammatory joint disorders, to improve mobility and quality of life.DUKE
Anti-atherosclerotic38070 An agent that prevents or slows the formation of atherosclerosis, a condition characterized by plaque buildup in arteries. It reduces inflammation, improves lipid profiles, and inhibits platelet aggregation, commonly used to manage cardiovascular diseases, such as coronary artery disease, and prevent heart attacks and strokes.DUKE
Anti climactericAn agent that alleviates symptoms of male menopause, including reduced libido and sexual activity, by regulating hormonal imbalances, with therapeutic applications in managing andropause and key medical uses in treating age-related sexual dysfunction.DUKE
Anti depressant52217 An agent that regulates mood, reducing symptoms of depression and anxiety by altering neurotransmitter levels in the brain, commonly used in managing depression, anxiety disorders, and other mood disorders.DUKE
Antidote50247 An agent that counteracts a poison or toxin, neutralizing its harmful effects. It plays a biological role in reversing toxicity, and has therapeutic applications in treating poisoning, overdose, and envenomation. Key medical uses include emergency treatment for snake bites, drug overdose, and chemical exposure.DUKE
Anti-hyperkineticAn agent that reduces excessive muscular activity, treating abnormal movements, such as tremors, tics, and chorea, with therapeutic applications in managing neurological disorders like Parkinson's disease, Huntington's disease, and dystonia.DUKE
Anti hypertensive52217 An agent that lowers blood pressure, reducing the risk of cardiovascular disease. It plays a biological role in relaxing blood vessels, decreasing cardiac workload, and improving blood flow. Therapeutically, it's used to manage hypertension, heart failure, and stroke, with key medical applications in preventing organ damage and improving overall cardiovascular health.DUKE
Anti-insomniac52217 An agent that promotes sleep, reducing insomnia symptoms. It regulates the body's sleep-wake cycle, commonly used in managing sleep disorders, such as chronic insomnia, and improving overall sleep quality.DUKE
Anti-menopausal52217 An agent that alleviates menopausal symptoms, regulating hormonal balance and reducing discomfort. Therapeutically, it is used to manage hot flashes, night sweats, and mood changes, improving quality of life for menopausal women. Key medical uses include hormone replacement therapy and treatment of menopause-related disorders.DUKE
Anti-obesity52217 An agent that reduces body weight, commonly used in managing obesity and related disorders, by regulating appetite, metabolism, and fat storage, with therapeutic applications in preventing chronic diseases such as diabetes and cardiovascular disease.DUKE
Anti osteoporotic52217 An agent that prevents or treats osteoporosis by promoting bone density, reducing bone resorption, and increasing calcium absorption, commonly used in managing osteoporosis, osteopenia, and preventing fractures.DUKE
Anti periodontiticAn agent that reduces inflammation of tissue around teeth, preventing gum shrinkage and tooth loosening, commonly used to treat periodontal disease and promote oral health.DUKE
Anti premenstrual syndrome52217 An agent that alleviates symptoms of premenstrual syndrome (PMS), reducing physical and emotional discomfort. Its biological role involves regulating hormonal fluctuations, and its therapeutic applications include managing mood swings, bloating, and breast tenderness. Key medical uses include treating PMS, premenstrual dysphoric disorder (PMDD), and other menstrual-related disorders.DUKE
Anti-rheumatic52217 An agent that reduces inflammation and alleviates symptoms of rheumatic diseases, such as arthritis. It plays a biological role in modulating the immune system and inhibiting pro-inflammatory pathways. Therapeutically, anti-rheumatics are used to manage conditions like rheumatoid arthritis, lupus, and osteoarthritis, reducing pain, swelling, and joint damage. Key medical uses include slowing disease progression and improving quality of life for patients with chronic rheumatic conditions.DUKE
Anti-stress52217 An agent that reduces stress symptoms, commonly used in managing anxiety disorders, promoting relaxation, and mitigating the biological effects of stress on the body, such as hypertension and immune suppression, with therapeutic applications in mental health and key medical uses in cardiology and neurology.DUKE
Anti-ticAn agent that reduces or eliminates tic symptoms, commonly used in managing Tourette's syndrome and other tic disorders, by regulating neurotransmitter activity in the brain, thereby providing therapeutic relief from involuntary movements and vocalizations.DUKE
Anxiolytic35474 An agent that reduces anxiety symptoms, commonly used in managing anxiety disorders, such as generalized anxiety disorder and panic disorder, by modulating neurotransmitters like GABA, promoting relaxation and calming effects.DUKE
Calcium channel blocker38215 An agent that blocks calcium ion influx, reducing muscle contraction and vascular resistance. Therapeutically, it lowers blood pressure, alleviates angina, and controls certain arrhythmias, commonly used in managing hypertension, coronary artery disease, and cardiac conditions.DUKE
Diuretic35498 An agent that increases urine production, helping remove excess fluids and salts from the body. It plays a key biological role in regulating fluid balance and blood pressure. Therapeutically, diuretics are used to treat conditions such as hypertension, edema, and heart failure, helping reduce swelling and lower blood pressure.DUKE
HypocholesterolemicAn agent that lowers cholesterol levels in the blood, playing a crucial role in preventing cardiovascular disease. Therapeutically, it is used to manage hyperlipidemia and reduce the risk of heart disease, with key medical applications including the treatment of high cholesterol, atherosclerosis, and coronary artery disease.DUKE
HypotensiveAn agent that lowers blood pressure, playing a biological role in regulating cardiovascular function. Therapeutically, it's used to manage hypertension, heart failure, and angina, with key medical applications in preventing stroke, kidney disease, and cardiac complications.DUKE
Laxative50503 An agent that stimulates bowel movements, relieving constipation by softening stool or increasing intestinal motility. Therapeutically, laxatives are used to treat constipation, prepare the bowel for medical procedures, and manage certain medical conditions, such as irritable bowel syndrome.DUKE
TranquilizerAn agent that induces relaxation and reduces anxiety, used therapeutically to manage anxiety disorders, insomnia, and restlessness, promoting calmness and sedation in individuals.DUKE
Vasodilator35620 An agent that widens blood vessels, reducing blood pressure and increasing blood flow. It plays a biological role in regulating cardiovascular function. Therapeutically, vasodilators are used to treat conditions such as hypertension, angina, and heart failure, improving oxygen delivery and reducing cardiac workload.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
Pathways
NameSMPDB LinkKEGG Link
Metabolsim and Physiological Effects of Argininic acid SMP0125504 Not Available
Metabolism and Physiological Effects of N-alpha-Acetyl-L-arginine SMP0125530 Not Available
Metabolism and Physiological Effects of 4-Hydroxyhippuric Acid SMP0125537 Not 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).