Showing metabocard for Cd(2+) (MMDBc0054381)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:09:41 UTC
Update Date2022-09-01 02:28:49 UTC
MiMeDB IDMMDBc0054381
Metabolite Identification
Common NameCd(2+)
DescriptionCadmium (group IIB of the periodic table of elements) is a heavy metal. It is not a naturally occurring metal in biological systems. Cadmium poses severe risks to human health. Physiologically, it exists as an ion in the body. Up to this day, it has not been shown that cadmium has any physiological function within the human body. Interest has therefore risen in its biohazardous potential. As first described by Friedrich Stromeyer (Gottingen, Germany) in 1817, cadmium intoxication can lead to kidney, bone, and pulmonary damage. Cadmium is widely used in industrial processes, e.g as an anticorrosive agent, as a stabilizer in PVC products, as a colour pigment, a neutron absorber in nuclear power plants, and in the fabrication of nickel cadmium batteries. Phosphate fertilizers also show a big cadmium load. Although some cadmium containing products can be recycled, a large share of the general cadmium pollution is caused by dumping and incinerating cadmium polluted waste. In Scandinavia for example, cadmium concentration in agricultural soil increases by 0.2 percent per year. Total global emission of cadmium amounts to 7000 t/year. The maximum permissible value for workers according to German law is 15 ug/l. For comparison: Non-smokers show an average cadmium blood concentration of 0.5 ug/l. Basically there are three possible ways of cadmium resorption: Gastrointestinal, pulmonary and dermal. The uptake through the human gastrointestinal is approximately 5 percent of an ingested amount of cadmium, depending on the exact dose and nutritional composition. The major source of inhalative cadmium intoxication is cigarette smoke. The human lung resorbes 40 to 60 percent of the cadmium in tobacco smoke. Little research has been done on dermal absorption of cadmium. Two mechanisms facilitate cadmium absorption by the skin: binding of a free cadmium ion to sulfhydryl radicals of cysteine in epidermal keratins, or an induction and complexing with metallothionein. Once taken up by the blood, the majority of cadmium is transported bound to proteins, such as Albumin and Metallothionein. The first organ reached after cadmium uptake into the GI-blood is the liver. Here cadmium induces the production of Metallothionein. After consecutive hepatocyte necrosis and apoptosis, Cd-Metallothionein complexes are washed into sinusoidal blood. From here, parts of the absorbed cadmium enter the entero-hepatical cycle via secretion into the biliary tract in form of Cadmium-glutathione conjugates. Enzymatically degraded to cadmium-cysteine complexes in the biliary tree, cadmium reenters the small intestines. The main organ for long-term cadmium accumulation is the kidney. Here the half life period for cadmium is approximately 10 years. A life long intake can therefore lead to a cadmium accumulation in the kidney, consequently resulting in tubulus cell necrosis. The blood concentration of cadmium serves as a reliable indicator for a recent exposition, while the urinary concentration reflects past exposure, body burden and renal accumulation. Excretion of Cadmium takes place via faeces and urine. (PMID: 16961932 ).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055b76dc0cc48>


  Mrv0541 02231219462D          

  1  0  0  0  0  0            999 V2000
   19.1108  -14.5667    0.0000 Cd  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:0x000055b76dc0cc48>

HMDB0003638
     RDKit          3D
Cadmium
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cd  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:0x000055b76dc0cc48>


  Mrv0541 02231219462D          

  1  0  0  0  0  0            999 V2000
   19.1108  -14.5667    0.0000 Cd  0  2  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   2
M  END
> <DATABASE_ID>
MMDBc0054381

> <DATABASE_NAME>
MIME

> <SMILES>
[Cd++]

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

> <INCHI_KEY>
WLZRMCYVCSSEQC-UHFFFAOYSA-N

> <FORMULA>
Cd

> <MOLECULAR_WEIGHT>
112.411

> <EXACT_MASS>
113.903358121

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cadmium(2+) ion

> <JCHEM_LOGP>
-0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
cadmium(2+) ion

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x000055b76dc0cc48>

HMDB0003638
     RDKit          3D
Cadmium
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cd  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:0x000055b76dc0cc48>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cd   UNK     0      35.673 -27.191   0.000  0.00  0.00          Cd+2
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for #<Metabolite:0x000055b76dc0cc48>

COMPND    HMDB0003638
HETATM    1 CD1  UNL     1       0.000   0.000   0.000  1.00  0.00          CD2+
END
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SMILES for #<Metabolite:0x000055b76dc0cc48>

[Cd++]
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INCHI for #<Metabolite:0x000055b76dc0cc48>

InChI=1S/Cd/q+2
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Synonyms
ValueSource
CADMIUM ionChEBI
Cadmium, ion (CD2+)ChEBI
CD(2+)ChEBI
CD2+ChEBI
Cadmium atomHMDB
Cadmium elementalHMDB
Cadmium metallicumHMDB
CdHMDB
Colloidal cadmiumHMDB
KadmiumHMDB
Chemical FormulaCd
Average Molecular Weight112.411
Monoisotopic Molecular Weight113.903358121
IUPAC Namecadmium(2+) ion
Traditional Namecadmium(2+) ion
CAS Registry NumberNot Available
SMILES
[Cd++]
InChI Identifier
InChI=1S/Cd/q+2
InChI KeyWLZRMCYVCSSEQC-UHFFFAOYSA-N