Showing metabocard for Calcium (MMDBc0000104)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:36:02 UTC
Update Date2022-08-30 23:35:32 UTC
Metabolite IDMMDBc0000104
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. Furthermore, calcium is found to be associated with primary hypomagnesemia, which is an inborn error of metabolism.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f5ab00dbaf8>


  Mrv1652309042000012D          

  1  0  0  0  0  0            999 V2000
   13.9017  -15.1208    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   2
M  END
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3D MOL for #<Metabolite:0x00007f5ab00dbaf8>

HMDB0000464
     RDKit          3D
Calcium
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Ca  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1   2
M  END
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3D SDF for #<Metabolite:0x00007f5ab00dbaf8>


  Mrv1652309042000012D          

  1  0  0  0  0  0            999 V2000
   13.9017  -15.1208    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   2
M  END
> <DATABASE_ID>
MMDBc0000104

> <DATABASE_NAME>
MIME

> <SMILES>
[Ca++]

> <INCHI_IDENTIFIER>
InChI=1S/Ca/q+2

> <INCHI_KEY>
BHPQYMZQTOCNFJ-UHFFFAOYSA-N

> <FORMULA>
Ca

> <MOLECULAR_WEIGHT>
40.078

> <EXACT_MASS>
39.962591155

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium(2+) ion

> <JCHEM_LOGP>
-0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
3.55

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.09

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
0.0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
calcium(2+) ion

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f5ab00dbaf8>

HMDB0000464
     RDKit          3D
Calcium
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Ca  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1   2
M  END
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PDB for #<Metabolite:0x00007f5ab00dbaf8>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1 Ca   UNK     0      25.950 -28.225   0.000  0.00  0.00          Ca+2
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for #<Metabolite:0x00007f5ab00dbaf8>

COMPND    HMDB0000464
HETATM    1 CA1  UNL     1       0.000   0.000   0.000  1.00  0.00          CA2+
END
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SMILES for #<Metabolite:0x00007f5ab00dbaf8>

[Ca++]
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INCHI for #<Metabolite:0x00007f5ab00dbaf8>

InChI=1S/Ca/q+2
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Synonyms
ValueSource
Ca(2+)ChEBI
Ca2+ChEBI
CALCIUM ionChEBI
Calcium, doubly charged positive ionChEBI
Calcium(2+)Kegg
CaHMDB
Calcium elementHMDB
Molecular FormulaCa
Average Mass40.078
Monoisotopic Mass39.962591155
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