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Showing metabocard for Cesium (HMDB0013669)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-01-27 09:57:12 UTC
Update Date2022-03-07 02:51:34 UTC
HMDB IDHMDB0013669
Secondary Accession Numbers
  • HMDB13669
Metabolite Identification
Common NameCesium
DescriptionCesium, also known as 55CS or cesio, belongs to the class of inorganic compounds known as homogeneous alkali metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a alkali metal atom. Cesium is found, on average, in the highest concentration within a few different foods, such as brazil nuts (Bertholletia excelsa), milk (cow), and pistachios (Pistacia vera) and in a lower concentration in coconuts (Cocos nucifera), yellow bell peppers (Capsicum annuum), and almonds (Prunus dulcis). Cesium 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 cesium a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cesium.
Structure
Data?1582753141
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013669 (Cesium)

  Mrv0541 02241221162D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cs  0  0  0  0  0 15  0  0  0  0  0  0
M  END
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3D MOL for HMDB0013669 (Cesium)

HMDB0013669
     RDKit          3D
Cesium
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cs  0  0  0  0  0 15  0  0  0  0  0  0
M  END
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3D SDF for HMDB0013669 (Cesium)

  Mrv0541 02241221162D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cs  0  0  0  0  0 15  0  0  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013669

> <DATABASE_NAME>
hmdb

> <SMILES>
[Cs]

> <INCHI_IDENTIFIER>
InChI=1S/Cs

> <INCHI_KEY>
TVFDJXOCXUVLDH-UHFFFAOYSA-N

> <FORMULA>
Cs

> <MOLECULAR_WEIGHT>
132.9055

> <EXACT_MASS>
132.90544687

> <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>
caesium

> <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>
caesium

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0013669 (Cesium)

HMDB0013669
     RDKit          3D
Cesium
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cs  0  0  0  0  0 15  0  0  0  0  0  0
M  END
Download

PDB for HMDB0013669 (Cesium)

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 Cs   UNK     0       0.000   0.000   0.000  0.00  0.00          Cs+0
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for HMDB0013669 (Cesium)

COMPND    HMDB0013669
HETATM    1 CS1  UNL     1       0.000   0.000   0.000  1.00  0.00          CS  
END
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SMILES for HMDB0013669 (Cesium)

[Cs]
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INCHI for HMDB0013669 (Cesium)

InChI=1S/Cs
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View in JSmolView Stereo Labels
Synonyms
ValueSource
55CSChEBI
CaesiumChEBI
CesioChEBI
CsChEBI
ZaesiumChEBI
CasiumHMDB
ZasiumHMDB
CesiumChEBI
Cesium 133MeSH
Cesium-133MeSH
Chemical FormulaCs
Average Molecular Weight132.9055
Monoisotopic Molecular Weight132.90544687
IUPAC Namecaesium
Traditional Namecaesium
CAS Registry Number7440-46-2
SMILES
[Cs]
InChI Identifier
InChI=1S/Cs
InChI KeyTVFDJXOCXUVLDH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as homogeneous alkali metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a alkali metal atom.
KingdomInorganic compounds
Super ClassHomogeneous metal compounds
ClassHomogeneous alkali metal compounds
Sub ClassNot Available
Direct ParentHomogeneous alkali metal compounds
Alternative ParentsNot Available
Substituents
  • Homogeneous alkali metal
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 Point28.44 °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
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cesium 10V, Positive-QTOFsplash10-001i-0900000000-9e644453c5b8e83e4f892016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cesium 20V, Positive-QTOFsplash10-001i-0900000000-9e644453c5b8e83e4f892016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cesium 40V, Positive-QTOFsplash10-001i-0900000000-9e644453c5b8e83e4f892016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cesium 10V, Negative-QTOFsplash10-001i-0900000000-737e000cd1893b77d0562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cesium 20V, Negative-QTOFsplash10-001i-0900000000-737e000cd1893b77d0562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cesium 40V, Negative-QTOFsplash10-001i-0900000000-737e000cd1893b77d0562016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003768
KNApSAcK IDNot Available
Chemspider ID4510778
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCaesium
METLIN IDNot Available
PubChem Compound5354618
PDB IDNot Available
ChEBI ID30514
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