AFCDB: Calcium (FDB003513)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:50 UTC

Update date

2020-09-17 15:41:05 UTC

Primary ID

FDB003513

Secondary Accession Numbers

FDB030706

Chemical Information

FooDB Name

Calcium

Description

Calcium, 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 Number

7440-70-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.57	ChemAxon
pKa (Strongest Acidic)	3.09	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	0 m³·mol⁻¹	ChemAxon
Polarizability	1.78 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

IUPAC name

calcium(2+) ion

InChI Identifier

InChI=1S/Ca/q+2

InChI Key

BHPQYMZQTOCNFJ-UHFFFAOYSA-N

Isomeric SMILES

[Ca++]

Average Molecular Weight

40.078

Monoisotopic Molecular Weight

39.962591155

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.

Kingdom

Inorganic compounds

Super Class

Homogeneous metal compounds

Class

Homogeneous alkaline earth metal compounds

Sub Class

Not Available

Direct Parent

Homogeneous alkaline earth metal compounds

Alternative Parents

Not Available

Substituents

Homogeneous alkaline earth metal

Molecular Framework

Not Available

External Descriptors

monoatomic dication (CHEBI:29108 )
divalent metal cation (CHEBI:29108 )
calcium cation (CHEBI:29108 )
a cation (CA+2 )

Ontology

Ingestion

Source:

Food

Biological:

Plant:

Animal

Biological location:

Cell and elements:

Extracellular

Biofluid and excreta:

Role

Industrial application:

Drug

Biological role:

Trace element

Molecular messenger:

Second messenger

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	850 oC
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	+2
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-382f6681443a5ba4aff6	2015-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-382f6681443a5ba4aff6	2015-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-382f6681443a5ba4aff6	2015-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-b897a59dd4cd48dea0d1	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-b897a59dd4cd48dea0d1	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-9000000000-b897a59dd4cd48dea0d1	2015-09-15	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

266

ChEMBL ID

Not Available

KEGG Compound ID

C00076

Pubchem Compound ID

271

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

DB01373

HMDB ID

HMDB00464

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

CALCIUM

BIGG ID

33764

KNApSAcK ID

Not Available

HET ID

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Calcium

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
anti allergic	50857	A drug used to treat allergic reactions.	DUKE
anti anxiety	52217	Any substance introduced into a living organism with therapeutic or diagnostic purpose.	DUKE
anti arrhythmic	38070	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 arthritic	52217	Any substance introduced into a living organism with therapeutic or diagnostic purpose.	DUKE
anti atherosclerotic	38070	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 climacteric			DUKE
anti depressant	52217	Any substance introduced into a living organism with therapeutic or diagnostic purpose.	DUKE
antidote	50247	Any protective agent counteracting or neutralizing the action of poisons.	DUKE
anti hyperkinetic			DUKE
anti hypertensive	52217	Any substance introduced into a living organism with therapeutic or diagnostic purpose.	DUKE
anti insomniac	52217	Any substance introduced into a living organism with therapeutic or diagnostic purpose.	DUKE
anti menopausal	52217	Any substance introduced into a living organism with therapeutic or diagnostic purpose.	DUKE
anti obesity	52217	Any substance introduced into a living organism with therapeutic or diagnostic purpose.	DUKE
anti osteoporotic	52217	Any substance introduced into a living organism with therapeutic or diagnostic purpose.	DUKE
anti periodontitic			DUKE
anti premenstrual syndrome	52217	Any substance introduced into a living organism with therapeutic or diagnostic purpose.	DUKE
anti rheumatic	52217	Any substance introduced into a living organism with therapeutic or diagnostic purpose.	DUKE
anti stress	52217	Any substance introduced into a living organism with therapeutic or diagnostic purpose.	DUKE
anti tic			DUKE
anxiolytic	35474	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 blocker	38215	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
diuretic	35498	An agent that promotes the excretion of urine through its effects on kidney function.	DUKE
hypocholesterolemic			DUKE
hypotensive			DUKE
laxative	50503	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
tranquilizer			DUKE
vasodilator	35620	A drug used to cause dilation of the blood vessels.	DUKE

Enzymes

Name	Gene Name	UniProt ID
NOS1 mutant	NOS1	B3VK56
Inositol-trisphosphate 3-kinase A	ITPKA	P23677
Myosin light chain kinase 2, skeletal/cardiac muscle	MYLK2	Q9H1R3
Calcium/calmodulin-dependent protein kinase type II subunit delta	CAMK2D	Q13557
UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit	OGT	O15294
Laforin	EPM2A	O95278
Cartilage oligomeric matrix protein	COMP	P49747
Dual specificity protein phosphatase 2	DUSP2	Q05923
Polypeptide N-acetylgalactosaminyltransferase 13	GALNT13	Q68VI8
Dual specificity protein phosphatase CDC14A	CDC14A	Q9UNH5
Dual specificity protein phosphatase CDC14B	CDC14B	O60729
Cyclin-dependent kinase inhibitor 3	CDKN3	Q16667
RNA polymerase II subunit A C-terminal domain phosphatase	CTDP1	Q9Y5B0
Dual specificity protein phosphatase 10	DUSP10	Q9Y6W6
Dual specificity protein phosphatase 13	DUSP13	Q9UII6
Dual specificity protein phosphatase 16	DUSP16	Q9BY84
Dual specificity protein phosphatase 19	DUSP19	Q8WTR2
Dual specificity protein phosphatase 1	DUSP1	P28562
Dual specificity protein phosphatase 3	DUSP3	P51452
Dual specificity protein phosphatase 4	DUSP4	Q13115
Dual specificity protein phosphatase 5	DUSP5	Q16690
Dual specificity protein phosphatase 6	DUSP6	Q16828
Dual specificity protein phosphatase 7	DUSP7	Q16829
Dual specificity protein phosphatase 8	DUSP8	Q13202
Pp-GalNAc-transferase 20	GALNT20	Q2L4S5
Calcium/calmodulin-dependent protein kinase ID	CAMK1D	Q5SQQ7
Calcium/calmodulin-dependent protein kinase (CaM kinase) II beta	CAMK2B	A4D2J9
Dual specificity protein phosphatase 14	DUSP14	O95147
Dual specificity protein phosphatase 15	DUSP15	Q9H1R2
Serine/threonine-protein phosphatase 2A regulatory subunit B'' subunit beta	PPP2R3B	Q9Y5P8
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1	CTDSP1	Q9GZU7
Dual specificity protein phosphatase 21	DUSP21	Q9H596
Glutamyl aminopeptidase	ENPEP	Q07075
Bone morphogenetic protein 1	BMP1	P13497
Putative uncharacterized protein DKFZp686I0955	DKFZp686I0955	Q5HYC3
Calcium/calmodulin-dependent protein kinase I, isoform CRA_a	CAMK1	B0YIY3
Serine/threonine-protein phosphatase	PPP2CA	B3KUN1

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

show

References

Synthesis Reference

Not Available

General Reference

Not 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).

Calcium (FDB003513)

Structure for FDB003513 (Calcium)