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Showing metabocard for Cerium (HMDB0013672)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-01-27 12:39:14 UTC
Update Date2022-03-07 02:51:34 UTC
HMDB IDHMDB0013672
Secondary Accession Numbers
  • HMDB13672
Metabolite Identification
Common NameCerium
DescriptionCerium, also known as 58CE or Cer, 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. Cerium is found, on average, in the highest concentration within a few different foods, such as garden tomato (var.), brazil nuts (Bertholletia excelsa), and black walnuts (Juglans nigra) and in a lower concentration in romaine lettuces (Lactuca sativa L. var. longifolia), broccolis (Brassica oleracea var. italica), and parsnips (Pastinaca sativa). Cerium has also been detected, but not quantified in, several different foods, such as black-eyed peas (Vigna unguiculata ssp. unguiculata), cow milk, cow milk, cow milk, and cow milk. This could make cerium a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Cerium.
Structure
Data?1582753141
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013672 (Cerium)


  Mrv0541 02241221412D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ce  0  0  0  0  0  0  0  0  0  0  0  0
M  END
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3D MOL for HMDB0013672 (Cerium)

HMDB0013672
     RDKit          3D
Cerium
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Ce  0  0  0  0  0 15  0  0  0  0  0  0
M  END
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3D SDF for HMDB0013672 (Cerium)


  Mrv0541 02241221412D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ce  0  0  0  0  0  0  0  0  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013672

> <DATABASE_NAME>
hmdb

> <SMILES>
[Ce]

> <INCHI_IDENTIFIER>
InChI=1S/Ce

> <INCHI_KEY>
GWXLDORMOJMVQZ-UHFFFAOYSA-N

> <FORMULA>
Ce

> <MOLECULAR_WEIGHT>
140.116

> <EXACT_MASS>
139.905434035

> <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>
cerium

> <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>
cerium

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0013672 (Cerium)

HMDB0013672
     RDKit          3D
Cerium
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Ce  0  0  0  0  0 15  0  0  0  0  0  0
M  END
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PDB for HMDB0013672 (Cerium)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Ce   UNK     0       0.000   0.000   0.000  0.00  0.00          Ce+0
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for HMDB0013672 (Cerium)

COMPND    HMDB0013672
HETATM    1 CE1  UNL     1       0.000   0.000   0.000  1.00  0.00          CE  
END
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SMILES for HMDB0013672 (Cerium)

[Ce]
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INCHI for HMDB0013672 (Cerium)

InChI=1S/Ce
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View in JSmolView Stereo Labels
Synonyms
ValueSource
58CeChEBI
CeChEBI
CerChEBI
CerioChEBI
ZerChEBI
Chemical FormulaCe
Average Molecular Weight140.116
Monoisotopic Molecular Weight139.905434035
IUPAC Namecerium
Traditional Namecerium
CAS Registry Number7440-45-1
SMILES
[Ce]
InChI Identifier
InChI=1S/Ce
InChI KeyGWXLDORMOJMVQZ-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
Biological locationSource
ProcessNot Available
Role
Biological roleEnvironmental role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point795 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP0Not 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]+133.532859911
AllCCS[M+H-H2O]+129.932859911
AllCCS[M+NH4]+136.732859911
AllCCS[M+Na]+137.732859911
AllCCS[M-H]-166.732859911
AllCCS[M+Na-2H]-178.332859911
AllCCS[M+HCOO]-190.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cerium[Ce]707.0Standard polar33892256
Cerium[Ce]238.6Standard non polar33892256
Cerium[Ce]78.0Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cerium 10V, Positive-QTOFsplash10-0006-0900000000-6867d8e90e5da412dcad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cerium 20V, Positive-QTOFsplash10-0006-0900000000-6867d8e90e5da412dcad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cerium 40V, Positive-QTOFsplash10-0006-0900000000-6867d8e90e5da412dcad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cerium 10V, Negative-QTOFsplash10-000i-0900000000-c8fd6adff338d276e31b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cerium 20V, Negative-QTOFsplash10-000i-0900000000-c8fd6adff338d276e31b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cerium 40V, Negative-QTOFsplash10-000i-0900000000-c8fd6adff338d276e31b2016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.000093-0.003000 uMAdult (>18 years old)Both
Normal		 details
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
 details
Cerebrospinal Fluid (CSF)Detected and Quantified0.005 +/-0.001 uMAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected and Quantified0.005 +/- 0.002 uMAdult (>18 years old)BothNormal
    • Zerihun T. Dame, ...
 details
UrineDetected and Quantified0.00048 (0.00008-0.00180) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.0-0.0007 umol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB004261
KNApSAcK IDNot Available
Chemspider ID22411
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCerium
METLIN IDNot Available
PubChem Compound23974
PDB IDNot Available
ChEBI ID33369
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