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Showing NP-Card for Gadolinium (NP0049983)

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Record Information
Version2.0
Created at2022-03-17 21:21:18 UTC
Updated at2022-03-17 21:21:18 UTC
NP-MRD IDNP0049983
Secondary Accession NumbersNone
Natural Product Identification
Common NameGadolinium
DescriptionGadolinium, also known as 64GD or gadolinio, 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. Gadolinium is possibly neutral. Outside of the human body, Gadolinium is found, on average, in the highest concentration within a few different foods, such as spinachs, red beetroots, and dills. Gadolinium has also been detected, but not quantified in, romaine lettuces. This could make gadolinium a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049983 (Gadolinium)


  Mrv0541 09131211462D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Gd  0  0  0  0  0  0  0  0  0  0  0  0
M  END
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3D MOL for NP0049983 (Gadolinium)

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3D SDF for NP0049983 (Gadolinium)

  Mrv0541 09131211462D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Gd  0  0  0  0  0  0  0  0  0  0  0  0
M  END
> <DATABASE_ID>
NP0049983

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Gd]

> <INCHI_IDENTIFIER>
InChI=1S/Gd

> <INCHI_KEY>
UIWYJDYFSGRHKR-UHFFFAOYSA-N

> <FORMULA>
Gd

> <MOLECULAR_WEIGHT>
157.25

> <EXACT_MASS>
157.924100533

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
gadolinium

> <JCHEM_LOGP>
0

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
gadolinium

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049983 (Gadolinium)
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PDB for NP0049983 (Gadolinium)
HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1 Gd   UNK     0       0.000   0.000   0.000  0.00  0.00          Gd+0
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END

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3D PDB for NP0049983 (Gadolinium)
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SMILES for NP0049983 (Gadolinium)
[Gd]
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INCHI for NP0049983 (Gadolinium)
InChI=1S/Gd
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View in JSmol
Synonyms
ValueSource
64GDChEBI
GadolinioChEBI
GdChEBI
Motexafin gadoliniumHMDB
GadoliniumChEBI
Chemical FormulaGd
Average Mass157.2500 Da
Monoisotopic Mass157.92410 Da
IUPAC Namegadolinium
Traditional Namegadolinium
CAS Registry Number7440-54-2
SMILES
[Gd]
InChI Identifier
InChI=1S/Gd
InChI KeyUIWYJDYFSGRHKR-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted 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
HMDB IDHMDB0041899  
DrugBank IDDB12091  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030054  
KNApSAcK IDNot Available
Chemspider ID22418  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkGadolinium  
METLIN IDNot Available
PubChem Compound23982  
PDB IDGD  
ChEBI ID33375  
Good Scents IDNot Available
References
General ReferencesNot Available