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Showing metabocard for Praseodymium (HMDB0303931)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:45:40 UTC
Update Date2021-09-24 05:45:41 UTC
HMDB IDHMDB0303931
Secondary Accession NumbersNone
Metabolite Identification
Common NamePraseodymium
DescriptionPraseodymium, also known as 59pr or praseodimio, 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. Praseodymium can be found in dill, red beetroot, romaine lettuce, and spinach, which makes praseodymium a potential biomarker for the consumption of these food products. Praseodymium always occurs naturally together with the other rare-earth metals. It is the fourth most common rare-earth element, making up 9.1 parts per million of the Earth's crust, an abundance similar to that of boron. In 1841, Swedish chemist Carl Gustav Mosander extracted a rare-earth oxide residue he called didymium from a residue he called "lanthana", in turn separated from cerium salts. In 1885, the Austrian chemist Baron Carl Auer von Welsbach separated didymium into two elements that gave salts of different colours, which he named praseodymium and neodymium. The name praseodymium comes from the Greek prasinos (πράσινος), meaning "green", and didymos (δίδυμος), "twin".
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303931 (Praseodymium)


  Mrv0541 03031519452D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Pr  0  0  0  0  0  0  0  0  0  0  0  0
M  END
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3D MOL for HMDB0303931 (Praseodymium)

HMDB0303931
     RDKit          3D
Praseodymium
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Pr  0  0  0  0  0 15  0  0  0  0  0  0
M  END
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3D SDF for HMDB0303931 (Praseodymium)


  Mrv0541 03031519452D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Pr  0  0  0  0  0  0  0  0  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303931

> <DATABASE_NAME>
hmdb

> <SMILES>
[Pr]

> <INCHI_IDENTIFIER>
InChI=1S/Pr

> <INCHI_KEY>
PUDIUYLPXJFUGB-UHFFFAOYSA-N

> <FORMULA>
Pr

> <MOLECULAR_WEIGHT>
140.9077

> <EXACT_MASS>
140.90766

> <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>
praseodymium

> <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>
praseodymium

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0303931 (Praseodymium)

HMDB0303931
     RDKit          3D
Praseodymium
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Pr  0  0  0  0  0 15  0  0  0  0  0  0
M  END
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PDB for HMDB0303931 (Praseodymium)

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 Pr   UNK     0       0.000   0.000   0.000  0.00  0.00          Pr+0
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for HMDB0303931 (Praseodymium)

COMPND    HMDB0303931
HETATM    1 PR1  UNL     1       0.000   0.000   0.000  1.00  0.00          PR  
END
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SMILES for HMDB0303931 (Praseodymium)

[Pr]
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INCHI for HMDB0303931 (Praseodymium)

InChI=1S/Pr
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View in JSmolView Stereo Labels
Synonyms
ValueSource
59PRChEBI
PrChEBI
PraseodimioChEBI
PraseodymChEBI
PraseodymeChEBI
PraseodymiumChEBI
Chemical FormulaPr
Average Molecular Weight140.9077
Monoisotopic Molecular Weight140.90766
IUPAC Namepraseodymium
Traditional Namepraseodymium
CAS Registry NumberNot Available
SMILES
[Pr]
InChI Identifier
InChI=1S/Pr
InChI KeyPUDIUYLPXJFUGB-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]+148.81532859911
AllCCS[M+H-H2O]+145.39532859911
AllCCS[M+Na]+152.92432859911
AllCCS[M+NH4]+152.00432859911
AllCCS[M-H]-215.52432859911
AllCCS[M+Na-2H]-227.37232859911
AllCCS[M+HCOO]-240.2732859911

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 IDFDB030050
KNApSAcK IDNot Available
Chemspider ID22384
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23942
PDB IDNot Available
ChEBI ID49828
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