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Showing metabocard for Thorium (HMDB0029215)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-08 15:00:01 UTC
Update Date2022-03-07 03:17:33 UTC
HMDB IDHMDB0029215
Secondary Accession Numbers
  • HMDB29215
Metabolite Identification
Common NameThorium
DescriptionThorium is a natural radioactive chemical element with the symbol Th and atomic number 90. In nature, virtually all thorium is found as thorium-232, and it decays by emitting an alpha particle, and has a half-life of about 14.05 billion years (other, trace-level isotopes of thorium are short-lived intermediates of decay chains). It is estimated to be about four times more abundant than uranium in the Earth's crust and is a by-product of the extraction of rare earths from monazite sands. -- Wikipedia .
Structure
Data?1582753388
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029215 (Thorium)


  Mrv0541 09051416182D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Th  0  0  0  0  0  0  0  0  0  0  0  0
M  END
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3D MOL for HMDB0029215 (Thorium)

HMDB0029215
     RDKit          3D
Thorium
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Th  0  0  0  0  0 15  0  0  0  0  0  0
M  END
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3D SDF for HMDB0029215 (Thorium)


  Mrv0541 09051416182D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Th  0  0  0  0  0  0  0  0  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029215

> <DATABASE_NAME>
hmdb

> <SMILES>
[Th]

> <INCHI_IDENTIFIER>
InChI=1S/Th

> <INCHI_KEY>
ZSLUVFAKFWKJRC-UHFFFAOYSA-N

> <FORMULA>
Th

> <MOLECULAR_WEIGHT>
232.0381

> <EXACT_MASS>
232.03805036

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
thorium

> <JCHEM_LOGP>
0.0

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
0.0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
thorium

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0029215 (Thorium)

HMDB0029215
     RDKit          3D
Thorium
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Th  0  0  0  0  0 15  0  0  0  0  0  0
M  END
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PDB for HMDB0029215 (Thorium)

HEADER    PROTEIN                                 05-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-14         0                                  
HETATM    1 Th   UNK     0       0.000   0.000   0.000  0.00  0.00          Th+0
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for HMDB0029215 (Thorium)

COMPND    HMDB0029215
HETATM    1 TH1  UNL     1       0.000   0.000   0.000  1.00  0.00          TH  
END
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SMILES for HMDB0029215 (Thorium)

[Th]
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INCHI for HMDB0029215 (Thorium)

InChI=1S/Th
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View in JSmolView Stereo Labels
Synonyms
ValueSource
90THChEBI
ThChEBI
TorioChEBI
Thorium-232HMDB
TH-232 RadioisotopeMeSH
232TH RadioisotopeMeSH
Chemical FormulaTh
Average Molecular Weight232.0381
Monoisotopic Molecular Weight232.03805036
IUPAC Namethorium
Traditional Namethorium
CAS Registry NumberNot Available
SMILES
[Th]
InChI Identifier
InChI=1S/Th
InChI KeyZSLUVFAKFWKJRC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as homogeneous actinide 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 actinide compounds
Sub ClassNot Available
Direct ParentHomogeneous actinide compounds
Alternative ParentsNot Available
Substituents
  • Homogeneous actinide
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Indirect biological role
Physical Properties
StateSolid
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
logP0ChemAxon
Physiological Charge0ChemAxon
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]+150.732859911
AllCCS[M+H-H2O]+147.532859911
AllCCS[M+NH4]+153.832859911
AllCCS[M+Na]+154.732859911
AllCCS[M-H]-215.032859911
AllCCS[M+Na-2H]-226.532859911
AllCCS[M+HCOO]-238.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Thorium[Th]695.2Standard polar33892256
Thorium[Th]237.8Standard non polar33892256
Thorium[Th]72.1Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thorium 10V, Positive-QTOFsplash10-001i-0090000000-d036f293e0cb3833940e2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thorium 20V, Positive-QTOFsplash10-001i-0090000000-d036f293e0cb3833940e2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thorium 40V, Positive-QTOFsplash10-001i-0090000000-d036f293e0cb3833940e2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thorium 10V, Negative-QTOFsplash10-001i-0090000000-74094fab40130bbbe2aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thorium 20V, Negative-QTOFsplash10-001i-0090000000-74094fab40130bbbe2aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thorium 40V, Negative-QTOFsplash10-001i-0090000000-74094fab40130bbbe2aa2016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified0.00020 (0.00002-0.00100) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified<0.00584 umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003788
KNApSAcK IDNot Available
Chemspider ID22399
KEGG Compound IDC19157
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkThorium
METLIN IDNot Available
PubChem Compound23960
PDB IDNot Available
ChEBI ID33385
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 ReferencesNot Available