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Showing metabocard for Mercury (HMDB0003625)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-08-13 02:03:34 UTC
Update Date2020-10-09 21:03:14 UTC
HMDB IDHMDB0003625
Secondary Accession Numbers
  • HMDB03625
Metabolite Identification
Common NameMercury
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
Data?1582752284
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0003625 (Mercury)


  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 HMDB0003625 (Mercury)

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 HMDB0003625 (Mercury)


  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>
HMDB0003625

> <DATABASE_NAME>
hmdb

> <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 HMDB0003625 (Mercury)

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 HMDB0003625 (Mercury)

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 HMDB0003625 (Mercury)

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 HMDB0003625 (Mercury)

[Hg++]
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INCHI for HMDB0003625 (Mercury)

InChI=1S/Hg/q+2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
HG2+ChEBI
HG(2+)ChEBI
Mercuric ionChEBI
MERCURY (II) ionChEBI
Mercury(2+) ionChEBI
Mercury(II)ChEBI
Mercury(II) cationChEBI
HgHMDB
HydrargyrumHMDB
QuicksilverHMDB
Chemical FormulaHg
Average Molecular Weight200.59
Monoisotopic Molecular Weight201.970625604
IUPAC Namemercury(2+) ion
Traditional Namemercury(2+) ion
CAS Registry Number7439-97-6
SMILES
[Hg++]
InChI Identifier
InChI=1S/Hg/q+2
InChI KeyBQPIGGFYSBELGY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as homogeneous transition metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a transition metal atom.
KingdomInorganic compounds
Super ClassHomogeneous metal compounds
ClassHomogeneous transition metal compounds
Sub ClassNot Available
Direct ParentHomogeneous transition metal compounds
Alternative Parents
Substituents
  • Homogeneous transition metal
  • Inorganic mercury compound
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-38.8 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility6.0e-05 mg/mL at 25 °CNot Available
LogP0.62DAYLIGHT (1999)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.62ChemAxon
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+147.632859911
AllCCS[M+H-H2O]+144.132859911
AllCCS[M+NH4]+150.832859911
AllCCS[M+Na]+151.732859911
AllCCS[M-H]-209.932859911
AllCCS[M+Na-2H]-221.432859911
AllCCS[M+HCOO]-234.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Mercury[Hg++]706.1Standard polar33892256
Mercury[Hg++]268.1Standard non polar33892256
Mercury[Hg++]332.7Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mercury 10V, Positive-QTOFsplash10-0udi-0090000000-33aeb28729a68ca87d812016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mercury 20V, Positive-QTOFsplash10-0udi-0090000000-33aeb28729a68ca87d812016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mercury 40V, Positive-QTOFsplash10-0udi-0090000000-33aeb28729a68ca87d812016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mercury 10V, Negative-QTOFsplash10-0udi-0090000000-7286de41946b3f81e02d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mercury 20V, Negative-QTOFsplash10-0udi-0090000000-7286de41946b3f81e02d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mercury 40V, Negative-QTOFsplash10-0udi-0090000000-7286de41946b3f81e02d2016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.007 +/- 0.0036 uMElderly (>65 years old)BothNormal details
BloodDetected and Quantified0.00302(0.00153-0.00480) uMNot AvailableBothNormal
    • Report on Human B...
 details
BloodDetected and Quantified0.00777(0.00431-0.01233) uMAdult (>18 years old)BothNormal
    • Report on Human B...
 details
BloodDetected and Quantified0.0116 +/- 0.0055 uMAdult (>18 years old)BothNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified0.00518 (0.00477-0.00568) uMAdult (>18 years old)Not SpecifiedNormal details
BloodDetected and Quantified0.00209 (0.00181-0.00241) uMChildren (1-13 years old)Not SpecifiedNormal details
BloodDetected and Quantified0.0029 +/- 0.0029 uMAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.004 +/- 0.002 uMAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.003 +/- 0.004 umol/mmol creatinineAdult (>18 years old)BothNormal
    • Geigy Scientific ...
    • West Cadwell, N.J...
    • Basel, Switzerlan...
 details
UrineDetected and Quantified0.00039 +/- 0.00015 umol/mmol creatinineInfant (0-1 year old)Both
Normal		 details
UrineDetected and Quantified0.000286 (0.000256-0.000313) umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal details
UrineDetected and Quantified0.000222 (0.000198-0.000248) umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal details
UrineDetected and Quantified0.00025 (0.000069-0.000843) umol/mmol creatinineNewborn (0-30 days old)Both
Normal		 details
UrineDetected and Quantified0.00041 +/- 0.00034 umol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.019 +/- 0.012 uMAdult (>18 years old)BothMultiple sclerosis details
BloodDetected and Quantified0.01 +/- 0.0083 uMAdult (>18 years old)BothParkinson's disease details
BloodDetected and Quantified>3.5 uMAdult (>18 years old)BothAcute mercury poisoning details
BloodDetected and Quantified1.2 (0.5-1.5) uMAdult (>18 years old)BothChronic mercury (vapor) poisoning details
BloodDetected and Quantified0.0088 +/- 0.0039 uMElderly (>65 years old)BothAlzheimer's disease details
UrineDetected and Quantified>0.3 umol/mmol creatinineAdult (>18 years old)BothChronic mercury (vapor) poisoning details
Associated Disorders and Diseases
Disease References
Alzheimer's disease
  1. Bocca B, Forte G, Petrucci F, Pino A, Marchione F, Bomboi G, Senofonte O, Giubilei F, Alimonti A: Monitoring of chemical elements and oxidative damage in patients affected by Alzheimer's disease. Ann Ist Super Sanita. 2005;41(2):197-203. [PubMed:16244393 ]
Multiple sclerosis
  1. Forte G, Visconti A, Santucci S, Ghazaryan A, Figa-Talamanca L, Cannoni S, Bocca B, Pino A, Violante N, Alimonti A, Salvetti M, Ristori G: Quantification of chemical elements in blood of patients affected by multiple sclerosis. Ann Ist Super Sanita. 2005;41(2):213-6. [PubMed:16244395 ]
Parkinson's disease
  1. Forte G, Alimonti A, Pino A, Stanzione P, Brescianini S, Brusa L, Sancesario G, Violante N, Bocca B: Metals and oxidative stress in patients with Parkinson's disease. Ann Ist Super Sanita. 2005;41(2):189-95. [PubMed:16244392 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030905
KNApSAcK IDNot Available
Chemspider ID24800
KEGG Compound IDC00703
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMercury
METLIN IDNot Available
PubChem Compound26623
PDB IDNot Available
ChEBI ID16793
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00000428
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Clifton JC 2nd: Mercury exposure and public health. Pediatr Clin North Am. 2007 Apr;54(2):237-69, viii. [PubMed:17448359 ]
  2. Rooney JP: The role of thiols, dithiols, nutritional factors and interacting ligands in the toxicology of mercury. Toxicology. 2007 May 20;234(3):145-56. Epub 2007 Mar 1. [PubMed:17408840 ]
  3. Srogi K: Mercury content of hair in different populations relative to fish consumption. Rev Environ Contam Toxicol. 2007;189:107-30. [PubMed:17193738 ]