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Showing metabocard for Gold (HMDB0004138)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-08-13 12:51:40 UTC
Update Date2020-02-26 21:24:59 UTC
HMDB IDHMDB0004138
Secondary Accession Numbers
  • HMDB04138
Metabolite Identification
Common NameGold
DescriptionGold is a chemical element with the symbol Au (from the Latin aurum) and atomic number 79. It is a highly sought-after precious metal which, for many centuries, has been used as money, a store of value and in jewelery. The metal occurs as nuggets or grains in rocks, underground "veins" and in alluvial deposits. It is one of the coinage metals. Gold is dense, soft, shiny and the most malleable and ductile of the known metals. Pure gold has an attractive bright yellow color. Physiologically, it exists as an ion in the body. There is increasing documentation of allergic contact dermatitis and other effects from gold jewelry, gold dental restorations, and gold implants. These effects were especially pronounced among females wearing body-piercing gold objects. One estimate of the prevalence of gold allergy worldwide is 13%, as judged by patch tests with monovalent organogold salts. Eczema of the head and neck was the most common response of individuals hypersensitive to gold, and sensitivity can last for at least several years. Ingestion of beverages containing flake gold can result in allergic-type reactions similar to those seen in gold-allergic individuals exposed to gold through dermal contact and other routes. Studies with small laboratory mammals and injected doses of colloidal gold showed increased body temperatures, accumulations in reticular cells, and dose enhancement in tumor therapy; gold implants were associated with tissue injuries. It is proposed that Au degrees toxicity to mammals is associated, in part, with formation of the more reactive Au+ and Au3+ species. Contact allergy to gold as demonstrated by patch testing is very common among patients with eczematous disease and seems to be even more frequent among patients with complaints from the oral cavity. There is a positive correlation between gold allergy and the presence of dental gold. Gold allergy is often found in patients with non-specific stomatitides as well as in those with lichenoid reactions or with only subjective symptoms from the oral cavity. The therapeutic effect of substituting other dental materials for gold alloys is conspicuous in casuistic reports but less impressive in larger patient materials. The amount of dental gold is correlated qualitatively and quantitatively to the blood level of gold and the effects if any of circulating blood gold are unknown. There is clearly a need for prospective studies in the field and gold sodium thiosulfate is considered an important item in the dental series for patch testing. (PMID: 15258315 , 12423401 ).
Structure
Data?1582752299
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004138 (Gold)


  Mrv0541 02231219532D          

  1  0  0  0  0  0            999 V2000
   12.6350  -12.7775    0.0000 Au  0  3  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   1
M  END
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3D MOL for HMDB0004138 (Gold)

HMDB0004138
     RDKit          3D
Gold
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Au  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1   1
M  END
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3D SDF for HMDB0004138 (Gold)


  Mrv0541 02231219532D          

  1  0  0  0  0  0            999 V2000
   12.6350  -12.7775    0.0000 Au  0  3  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
HMDB0004138

> <DATABASE_NAME>
hmdb

> <SMILES>
[Au+]

> <INCHI_IDENTIFIER>
InChI=1S/Au/q+1

> <INCHI_KEY>
ZBKIUFWVEIBQRT-UHFFFAOYSA-N

> <FORMULA>
Au

> <MOLECULAR_WEIGHT>
196.9666

> <EXACT_MASS>
196.966551609

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
gold(1+) ion

> <JCHEM_LOGP>
0.029999999999999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
gold(1+) ion

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0004138 (Gold)

HMDB0004138
     RDKit          3D
Gold
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Au  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1   1
M  END
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PDB for HMDB0004138 (Gold)

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 Au   UNK     0      23.585 -23.851   0.000  0.00  0.00          Au+1
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for HMDB0004138 (Gold)

COMPND    HMDB0004138
HETATM    1 AU1  UNL     1       0.000   0.000   0.000  1.00  0.00          AU1+
END
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SMILES for HMDB0004138 (Gold)

[Au+]
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INCHI for HMDB0004138 (Gold)

InChI=1S/Au/q+1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Au(+)ChEBI
GOLD ionChEBI
Gold, ion(1+)ChEBI
Au gold powderHMDB
AurideHMDB
AurumHMDB
Aurum metallicumHMDB
Burnish goldHMDB
Gold colloidalHMDB
Gold elementalHMDB
Gold flakeHMDB
Gold leafHMDB
Gold(0)HMDB
Magnesium gold purpleHMDB
MyochrysineHMDB
Shell goldHMDB
Chemical FormulaAu
Average Molecular Weight196.9666
Monoisotopic Molecular Weight196.966551609
IUPAC Namegold(1+) ion
Traditional Namegold(1+) ion
CAS Registry Number7440-57-5
SMILES
[Au+]
InChI Identifier
InChI=1S/Au/q+1
InChI KeyZBKIUFWVEIBQRT-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 ParentsNot Available
Substituents
  • Homogeneous transition metal
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point1064 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.03ChemAxon
Physiological Charge1ChemAxon
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]+144.332859911
AllCCS[M+H-H2O]+140.932859911
AllCCS[M+NH4]+147.532859911
AllCCS[M+Na]+148.432859911
AllCCS[M-H]-196.732859911
AllCCS[M+Na-2H]-208.232859911
AllCCS[M+HCOO]-220.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid285.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid961.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid443.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid200.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid365.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid224.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid334.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid431.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)655.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid680.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid200.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid779.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid300.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid390.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate708.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA381.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water315.4 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gold 10V, Positive-QTOFsplash10-0002-0900000000-d886ab3ee35928854b052016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gold 20V, Positive-QTOFsplash10-0002-0900000000-d886ab3ee35928854b052016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gold 40V, Positive-QTOFsplash10-0002-0900000000-d886ab3ee35928854b052016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gold 10V, Negative-QTOFsplash10-0002-0900000000-2613b750272dd2ffd73b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gold 20V, Negative-QTOFsplash10-0002-0900000000-2613b750272dd2ffd73b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gold 40V, Negative-QTOFsplash10-0002-0900000000-2613b750272dd2ffd73b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gold 10V, Positive-QTOFsplash10-0002-0900000000-b94cc1be53acae74b7862021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gold 20V, Positive-QTOFsplash10-0002-0900000000-b94cc1be53acae74b7862021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gold 40V, Positive-QTOFsplash10-0002-0900000000-b94cc1be53acae74b7862021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.00024 +/- 0.00026 uMAdult (>18 years old)BothNormal
    • Geigy Scientific ...
 details
Cerebrospinal Fluid (CSF)Detected and Quantified0.002 (0.0004 - 0.006) uMAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.60 +/- 0.063 uMAdult (>18 years old)Not SpecifiedNormal details
UrineDetected and Quantified0.0000037 +/- 0.0000084 umol/mmol creatinineAdult (>18 years old)BothNormal
    • Geigy Scientific ...
    • West Cadwell, N.J...
    • Basel, Switzerlan...
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016246
KNApSAcK IDC00001466
Chemspider ID102884
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkGold
METLIN IDNot Available
PubChem Compound114945
PDB IDAU
ChEBI ID49482
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Eisler R: Mammalian sensitivity to elemental gold (Au degrees). Biol Trace Elem Res. 2004 Jul;100(1):1-18. [PubMed:15258315 ]
  2. Moller H: Dental gold alloys and contact allergy. Contact Dermatitis. 2002 Aug;47(2):63-6. [PubMed:12423401 ]