Showing metabocard for Cadmium (MMDBc0030311)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:02:52 UTC
Update Date2022-08-31 17:43:32 UTC
Metabolite IDMMDBc0030311
Metabolite Identification
Common NameCadmium
DescriptionCadmium is a chemical element with the symbol Cd and atomic number 48. Cadmium usually has an oxidation state of +2 in most of its compounds, but it also exists in the +1 state. (Wikipedia ) Cadmium interacts with many E. coli enzymes in its 2+ cation form. For example, Cd2+ is an activator of threonine dehydrogenase, and an inhibitor of alpha-galactosidase. (EcoCyc)
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000560be265bed8>


  Mrv1652305221920092D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cd  0  0  0  0  0  0  0  0  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000560be265bed8>

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3D SDF for #<Metabolite:0x0000560be265bed8>

  Mrv1652305221920092D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cd  0  0  0  0  0  0  0  0  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030311

> <DATABASE_NAME>
MIME

> <SMILES>
[Cd]

> <INCHI_IDENTIFIER>
InChI=1S/Cd

> <INCHI_KEY>
BDOSMKKIYDKNTQ-UHFFFAOYSA-N

> <FORMULA>
Cd

> <MOLECULAR_WEIGHT>
112.411

> <EXACT_MASS>
113.903358121

> <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>
cadmium

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-0.07

> <ALOGPS_LOGS>
1.08

> <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

> <ALOGPS_SOLUBILITY>
0.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cadmium

> <JCHEM_VEBER_RULE>
1

$$$$

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PDB for #<Metabolite:0x0000560be265bed8>
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1 Cd   UNK     0       0.000   0.000   0.000  0.00  0.00          Cd+0
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END

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3D PDB for #<Metabolite:0x0000560be265bed8>
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SMILES for #<Metabolite:0x0000560be265bed8>
[Cd]
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INCHI for #<Metabolite:0x0000560be265bed8>
InChI=1S/Cd
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Synonyms
ValueSource
48cdChEBI
CadmioChEBI
CdChEBI
KadmiumChEBI
Molecular FormulaCd
Average Mass112.411
Monoisotopic Mass113.903358121
IUPAC Namecadmium
Traditional Namecadmium
CAS Registry Number7440-43-9
SMILES
[Cd]
InChI Identifier
InChI=1S/Cd
InChI KeyBDOSMKKIYDKNTQ-UHFFFAOYSA-N