Showing metabocard for Hg(2+) (MMDBc0054509)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:16:05 UTC
Update Date2024-04-30 20:53:52 UTC
Metabolite IDMMDBc0054509
Metabolite Identification
Common NameHg(2+)
DescriptionMercury is a metal that is a liquid at room temperature. Mercury has a long and interesting history deriving from its use in medicine and industry, with the resultant toxicity produced. In high enough doses, all forms of mercury can produce toxicity. The most devastating tragedies related to mercury toxicity in recent history include Minamata Bay and Niagata, Japan in the 1950s, and Iraq in the 1970s. More recent mercury toxicity issues include the extreme toxicity of the dimethylmercury compound noted in 1998, the possible toxicity related to dental amalgams, and the disproved relationship between vaccines and autism related to the presence of the mercury-containing preservative, thimerosal. Hair has been used in many studies as a bioindicator of mercury exposure for human populations. At the time of hair formation, mercury from the blood capillaries penetrates into the hair follicles. As hair grows approximately 1 cm each month, mercury exposure over time is recapitulated in hair strands. Mercury levels in hair closest to the scalp reflect the most recent exposure, while those farthest from the scalp are representative of previous blood concentrations. Sequential analyses of hair mercury have been useful for identifying seasonal variations over time in hair mercury content, which may be the result of seasonal differences in bioavailability of fish and differential consumption of piscivorous and herbivorous fish species. Knowledge of the relation between fish-eating practices and hair mercury levels is particularly important for adequate mitigation strategies. Physiologically, it exists as an ion in the body. Methyl mercury is well absorbed, and because the biological half-life is long, the body burden in humans may reach high levels. People who frequently eat contaminated seafood can acquire mercury concentrations that are potentially dangerous to the fetus in pregnant women. The dose-response relationships have been extensively studied, and the safe levels of exposure have tended to decline. Individual methyl mercury exposure is usually determined by analysis of mercury in blood and hair. Whilst the clinical features of acute mercury poisoning have been well described, chronic low dose exposure to mercury remains poorly characterised and its potential role in various chronic disease states remains controversial. Low molecular weight thiols, i.e. sulfhydryl containing molecules such as cysteine, are emerging as important factors in the transport and distribution of mercury throughout the body due to the phenomenon of "Molecular Mimicry" and its role in the molecular transport of mercury. Chelation agents such as the dithiols sodium 2,3-dimercaptopropanesulfate (DMPS) and meso-2,3-dimercaptosuccinic acid (DMSA) are the treatments of choice for mercury toxicity. Alpha-lipoic acid (ALA), a disulfide, and its metabolite dihydrolipoic acid (DHLA), a dithiol, have also been shown to have chelation properties when used in an appropriate manner. Whilst N-acetyl-cysteine (NAC) and glutathione (GSH) have been recommended in the treatment of mercury toxicity in the past, an examination of available evidence suggests these agents may in fact be counterproductive. Zinc and selenium have also been shown to exert protective effects against mercury toxicity, most likely mediated by induction of the metal binding proteins metallothionein and selenoprotein-P. Evidence suggests however that the co-administration of selenium and dithiol chelation agents during treatment may also be counter-productive. Finally, the issue of diagnostic testing for chronic, historical or low dose mercury poisoning is considered including an analysis of the influence of ligand interactions and nutritional factors upon the accuracy of "chelation challenge" tests. (PMID: 17448359 , 17408840 , 17193738 ).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb4c7fa858>


  Mrv0541 02231219462D          

  1  0  0  0  0  0            999 V2000
   10.2600  -16.6883    0.0000 Hg  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:0x00007fdb4c7fa858>

HMDB0003625
     RDKit          3D
Mercury
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Hg  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:0x00007fdb4c7fa858>


  Mrv0541 02231219462D          

  1  0  0  0  0  0            999 V2000
   10.2600  -16.6883    0.0000 Hg  0  2  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   2
M  END
> <DATABASE_ID>
MMDBc0054509

> <DATABASE_NAME>
MIME

> <SMILES>
[Hg++]

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

> <INCHI_KEY>
BQPIGGFYSBELGY-UHFFFAOYSA-N

> <FORMULA>
Hg

> <MOLECULAR_WEIGHT>
200.59

> <EXACT_MASS>
201.970625604

> <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>
mercury(2+) ion

> <JCHEM_LOGP>
0.62

> <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>
mercury(2+) ion

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fdb4c7fa858>

HMDB0003625
     RDKit          3D
Mercury
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Hg  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:0x00007fdb4c7fa858>

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 Hg   UNK     0      19.152 -31.151   0.000  0.00  0.00          Hg+2
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for #<Metabolite:0x00007fdb4c7fa858>

COMPND    HMDB0003625
HETATM    1 HG1  UNL     1       0.000   0.000   0.000  1.00  0.00          HG2+
END
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SMILES for #<Metabolite:0x00007fdb4c7fa858>

[Hg++]
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INCHI for #<Metabolite:0x00007fdb4c7fa858>

InChI=1S/Hg/q+2
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Synonyms
ValueSource
HG2+ChEBI
HG(2+)ChEBI
Mercuric ionChEBI
MERCURY (II) ionChEBI
Mercury(2+) ionChEBI
Mercury(II)ChEBI
Mercury(II) cationChEBI
HgHMDB
HydrargyrumHMDB
QuicksilverHMDB
Molecular FormulaHg
Average Mass200.59
Monoisotopic Mass201.970625604
IUPAC Namemercury(2+) ion
Traditional Namemercury(2+) ion
CAS Registry NumberNot Available
SMILES
[Hg++]
InChI Identifier
InChI=1S/Hg/q+2
InChI KeyBQPIGGFYSBELGY-UHFFFAOYSA-N