Hmdb loader

Showing metabocard for Cerium trichloride (HMDB0249822)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 06:42:46 UTC
Update Date2021-09-26 23:00:54 UTC
HMDB IDHMDB0249822
Secondary Accession NumbersNone
Metabolite Identification
Common NameCerium trichloride
Description
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0249822 (Cerium trichloride)

  Mrv1572004191604182D          

  4  0  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 Ce  0  1  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.7696    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  4   1   3   2  -1   3  -1   4  -1
M  END
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3D MOL for HMDB0249822 (Cerium trichloride)

HMDB0249822
     RDKit          3D
Cerium trichloride
  4  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
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  4   1   3   2  -1   3  -1   4  -1
M  END
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3D SDF for HMDB0249822 (Cerium trichloride)

  Mrv1572004191604182D          

  4  0  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 Ce  0  1  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.7696    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  4   1   3   2  -1   3  -1   4  -1
M  END
> <DATABASE_ID>
HMDB0249822

> <DATABASE_NAME>
hmdb

> <SMILES>
[Cl-].[Cl-].[Cl-].[Ce+3]

> <INCHI_IDENTIFIER>
InChI=1S/Ce.3ClH/h;3*1H/q+3;;;/p-3

> <INCHI_KEY>
VYLVYHXQOHJDJL-UHFFFAOYSA-K

> <FORMULA>
CeCl3

> <MOLECULAR_WEIGHT>
246.47

> <EXACT_MASS>
244.812

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cerium(3+) ion trichloride

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
0.0

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
3.55

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.09

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
0.0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cerium(3+) ion trichloride

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0249822 (Cerium trichloride)

HMDB0249822
     RDKit          3D
Cerium trichloride
  4  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
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  4   1   3   2  -1   3  -1   4  -1
M  END
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PDB for HMDB0249822 (Cerium trichloride)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1 Ce   UNK     0       0.770   0.000   0.000  0.00  0.00          Ce+3
HETATM    2 Cl   UNK     0      -0.770   0.000   0.000  0.00  0.00          Cl-1
HETATM    3 Cl   UNK     0       5.170   0.000   0.000  0.00  0.00          Cl-1
HETATM    4 Cl   UNK     0       0.000  -3.080   0.000  0.00  0.00          Cl-1
MASTER        0    0    0    0    0    0    0    0    4    0    0    0
END
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3D PDB for HMDB0249822 (Cerium trichloride)

COMPND    HMDB0249822
HETATM    1 CE1  UNL     1       0.000   0.000   0.000  1.00  0.00          CE3+
HETATM    2 CL1  UNL     1       0.000   0.000   0.000  1.00  0.00          CL1-
HETATM    3 CL2  UNL     1       0.000   0.000   0.000  1.00  0.00          CL1-
HETATM    4 CL3  UNL     1       0.000   0.000   0.000  1.00  0.00          CL1-
END
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SMILES for HMDB0249822 (Cerium trichloride)

[Cl-].[Cl-].[Cl-].[Ce+3]
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INCHI for HMDB0249822 (Cerium trichloride)

InChI=1S/Ce.3ClH/h;3*1H/q+3;;;/p-3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[CeCl3]ChEBI
CeCl3ChEBI
Cerium chlorideChEBI
Cerous chlorideChEBI
Cerous(III) chlorideChEBI
Cerous chloride, 141ce-labeledMeSH
Cerous chloride, 144ce-labeledMeSH
Cerous chloride hexahydrateMeSH
Cerous chloride octahydrateMeSH
Cerous chloride heptahydrateMeSH
Cerium trichlorideMeSH
Cerium(III) chlorideMeSH
Chemical FormulaCeCl3
Average Molecular Weight246.47
Monoisotopic Molecular Weight244.812
IUPAC Namecerium(3+) ion trichloride
Traditional Namecerium(3+) ion trichloride
CAS Registry NumberNot Available
SMILES
[Cl-].[Cl-].[Cl-].[Ce+3]
InChI Identifier
InChI=1S/Ce.3ClH/h;3*1H/q+3;;;/p-3
InChI KeyVYLVYHXQOHJDJL-UHFFFAOYSA-K
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as lanthanide chlorides. These are inorganic compounds in which the largest halogen atom is Chlorine, and the heaviest metal atom is a lanthanide.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassLanthanide salts
Sub ClassLanthanide chlorides
Direct ParentLanthanide chlorides
Alternative Parents
Substituents
  • Lanthanide chloride
  • Inorganic chloride salt
  • Inorganic salt
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cerium trichloride[Cl-].[Cl-].[Cl-].[Ce+3]1916.0Standard polar33892256
Cerium trichloride[Cl-].[Cl-].[Cl-].[Ce+3]1123.5Standard non polar33892256
Cerium trichloride[Cl-].[Cl-].[Cl-].[Ce+3]314.1Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cerium trichloride 10V, Positive-QTOFsplash10-0002-0090000000-816b89dccb8e496c4faa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cerium trichloride 20V, Positive-QTOFsplash10-0002-0090000000-816b89dccb8e496c4faa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cerium trichloride 40V, Positive-QTOFsplash10-0002-0090000000-816b89dccb8e496c4faa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cerium trichloride 10V, Negative-QTOFsplash10-0006-0090000000-359189c4d29cda3240a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cerium trichloride 20V, Negative-QTOFsplash10-0006-0090000000-359189c4d29cda3240a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cerium trichloride 40V, Negative-QTOFsplash10-0006-0090000000-359189c4d29cda3240a92016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCerium(III) chloride
METLIN IDNot Available
PubChem Compound24636
PDB IDNot Available
ChEBI ID35458
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]