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Showing metabocard for Thulium (HMDB0303936)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:48:01 UTC
Update Date2021-09-24 05:48:01 UTC
HMDB IDHMDB0303936
Secondary Accession NumbersNone
Metabolite Identification
Common NameThulium
DescriptionThulium, also known as 69tm or tulio, is a member of the class of compounds known as homogeneous lanthanide compounds. Homogeneous lanthanide compounds are inorganic compounds containing only metal atoms, with the largest atom being a lanthanide atom. Thulium is a chemical element with symbol Tm and atomic number 69. It is the thirteenth and third-last element in the lanthanide series. Like the other lanthanides, the most common oxidation state is +3, seen in its oxide, halides and other compounds; because it occurs so late in the series, however, the +2 oxidation state is also stabilized by the nearly full 4f shell that results. In aqueous solution, like compounds of other late lanthanides, soluble thulium compounds form coordination complexes with nine water molecules.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303936 (Thulium)

  Mrv0541 03031519452D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Tm  0  0  0  0  0  0  0  0  0  0  0  0
M  END
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3D MOL for HMDB0303936 (Thulium)

HMDB0303936
     RDKit          3D
Thulium
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Tm  0  0  0  0  0 15  0  0  0  0  0  0
M  END
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3D SDF for HMDB0303936 (Thulium)

  Mrv0541 03031519452D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Tm  0  0  0  0  0  0  0  0  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303936

> <DATABASE_NAME>
hmdb

> <SMILES>
[Tm]

> <INCHI_IDENTIFIER>
InChI=1S/Tm

> <INCHI_KEY>
FRNOGLGSGLTDKL-UHFFFAOYSA-N

> <FORMULA>
Tm

> <MOLECULAR_WEIGHT>
168.9342

> <EXACT_MASS>
168.93422

> <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>
thulium

> <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>
thulium

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0303936 (Thulium)

HMDB0303936
     RDKit          3D
Thulium
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Tm  0  0  0  0  0 15  0  0  0  0  0  0
M  END
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PDB for HMDB0303936 (Thulium)

HEADER    PROTEIN                                 03-MAR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAR-15         0                                  
HETATM    1 Tm   UNK     0       0.000   0.000   0.000  0.00  0.00          Tm+0
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for HMDB0303936 (Thulium)

COMPND    HMDB0303936
HETATM    1 TM1  UNL     1       0.000   0.000   0.000  1.00  0.00          TM  
END
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SMILES for HMDB0303936 (Thulium)

[Tm]
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INCHI for HMDB0303936 (Thulium)

InChI=1S/Tm
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View in JSmolView Stereo Labels
Synonyms
ValueSource
69TMChEBI
ThuliumChEBI
TmChEBI
TulioChEBI
Chemical FormulaTm
Average Molecular Weight168.9342
Monoisotopic Molecular Weight168.93422
IUPAC Namethulium
Traditional Namethulium
CAS Registry NumberNot Available
SMILES
[Tm]
InChI Identifier
InChI=1S/Tm
InChI KeyFRNOGLGSGLTDKL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as homogeneous lanthanide compounds. These are inorganic compounds containing only metal atoms, with the largest atom being a lanthanide atom.
KingdomInorganic compounds
Super ClassHomogeneous metal compounds
ClassHomogeneous lanthanide compounds
Sub ClassNot Available
Direct ParentHomogeneous lanthanide compounds
Alternative ParentsNot Available
Substituents
  • Homogeneous lanthanide
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot 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
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]+154.04232859911
AllCCS[M+H-H2O]+150.69632859911
AllCCS[M+Na]+158.0632859911
AllCCS[M+NH4]+157.1632859911
AllCCS[M-H]-230.62232859911
AllCCS[M+Na-2H]-242.41432859911
AllCCS[M+HCOO]-255.24332859911

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030059
KNApSAcK IDNot Available
Chemspider ID22400
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23961
PDB IDNot Available
ChEBI ID33380
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