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Showing metabocard for Gold trichloride (HMDB0252907)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:03:04 UTC
Update Date2021-09-26 23:05:48 UTC
HMDB IDHMDB0252907
Secondary Accession NumbersNone
Metabolite Identification
Common NameGold trichloride
Descriptiongold trichloride, also known as [aucl3], belongs to the class of inorganic compounds known as transition metal chlorides. These are inorganic compounds in which the largest halogen atom is Chlorine, and the heaviest metal atom is a transition metal. Based on a literature review very few articles have been published on gold trichloride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Gold trichloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Gold trichloride is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0252907 (Gold trichloride)


  Mrv1572004221604212D          

  4  0  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 Au  0  1  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.7696    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  4   1   3   2  -1   3  -1   4  -1
M  END
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3D MOL for HMDB0252907 (Gold trichloride)

HMDB0252907
     RDKit          3D
Gold trichloride
  4  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
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  4   1   3   2  -1   3  -1   4  -1
M  END
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3D SDF for HMDB0252907 (Gold trichloride)


  Mrv1572004221604212D          

  4  0  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 Au  0  1  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.7696    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  4   1   3   2  -1   3  -1   4  -1
M  END
> <DATABASE_ID>
HMDB0252907

> <DATABASE_NAME>
hmdb

> <SMILES>
[Cl-].[Cl-].[Cl-].[Au+3]

> <INCHI_IDENTIFIER>
InChI=1S/Au.3ClH/h;3*1H/q+3;;;/p-3

> <INCHI_KEY>
RJHLTVSLYWWTEF-UHFFFAOYSA-K

> <FORMULA>
AuCl3

> <MOLECULAR_WEIGHT>
303.32

> <EXACT_MASS>
301.873127

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
gold(3+) ion trichloride

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
0.029999999999999995

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <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

> <ALOGPS_SOLUBILITY>
4.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gold(3+) ion trichloride

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0252907 (Gold trichloride)

HMDB0252907
     RDKit          3D
Gold trichloride
  4  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
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  4   1   3   2  -1   3  -1   4  -1
M  END
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PDB for HMDB0252907 (Gold trichloride)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1 Au   UNK     0       0.770   0.000   0.000  0.00  0.00          Au+3
HETATM    2 Cl   UNK     0      -0.770   0.000   0.000  0.00  0.00          Cl-1
HETATM    3 Cl   UNK     0       5.170   0.000   0.000  0.00  0.00          Cl-1
HETATM    4 Cl   UNK     0       0.000  -3.080   0.000  0.00  0.00          Cl-1
MASTER        0    0    0    0    0    0    0    0    4    0    0    0
END
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3D PDB for HMDB0252907 (Gold trichloride)

COMPND    HMDB0252907
HETATM    1 AU1  UNL     1       0.000   0.000   0.000  1.00  0.00          AU3+
HETATM    2 CL1  UNL     1       0.000   0.000   0.000  1.00  0.00          CL1-
HETATM    3 CL2  UNL     1       0.000   0.000   0.000  1.00  0.00          CL1-
HETATM    4 CL3  UNL     1       0.000   0.000   0.000  1.00  0.00          CL1-
END
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SMILES for HMDB0252907 (Gold trichloride)

[Cl-].[Cl-].[Cl-].[Au+3]
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INCHI for HMDB0252907 (Gold trichloride)

InChI=1S/Au.3ClH/h;3*1H/q+3;;;/p-3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[AuCl3]ChEBI
AuCl3ChEBI
Gold chloride (aucl3)MeSH
Gold chloride (aucl3), dihydrateMeSH
Gold chloride (aucl2)MeSH
Gold chlorideMeSH
Gold chloride(aucl)MeSH
Chemical FormulaAuCl3
Average Molecular Weight303.32
Monoisotopic Molecular Weight301.873127
IUPAC Namegold(3+) ion trichloride
Traditional Namegold(3+) ion trichloride
CAS Registry NumberNot Available
SMILES
[Cl-].[Cl-].[Cl-].[Au+3]
InChI Identifier
InChI=1S/Au.3ClH/h;3*1H/q+3;;;/p-3
InChI KeyRJHLTVSLYWWTEF-UHFFFAOYSA-K
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as transition metal chlorides. These are inorganic compounds in which the largest halogen atom is Chlorine, and the heaviest metal atom is a transition metal.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassTransition metal salts
Sub ClassTransition metal chlorides
Direct ParentTransition metal chlorides
Alternative Parents
Substituents
  • Transition metal chloride
  • Inorganic chloride salt
  • Inorganic salt
Molecular FrameworkNot Available
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.34ALOGPS
logP0.03ChemAxon
logS-0.86ALOGPS
pKa (Strongest Acidic)3.09ChemAxon
Physiological Charge3ChemAxon
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 Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Gold trichloride[Cl-].[Cl-].[Cl-].[Au+3]1912.0Standard polar33892256
Gold trichloride[Cl-].[Cl-].[Cl-].[Au+3]1105.0Standard non polar33892256
Gold trichloride[Cl-].[Cl-].[Cl-].[Au+3]270.8Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gold trichloride 10V, Positive-QTOFsplash10-0udi-0009000000-4aade060bf12612e5a152016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gold trichloride 20V, Positive-QTOFsplash10-0udi-0009000000-4aade060bf12612e5a152016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gold trichloride 40V, Positive-QTOFsplash10-0udi-0009000000-4aade060bf12612e5a152016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gold trichloride 10V, Negative-QTOFsplash10-0udi-0009000000-924f3017627e488574272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gold trichloride 20V, Negative-QTOFsplash10-0udi-0009000000-924f3017627e488574272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gold trichloride 40V, Negative-QTOFsplash10-0udi-0009000000-924f3017627e488574272016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24244
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkGold(III) chloride
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID30076
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]