Showing metabocard for Cr(6+) (MMDBc0054404)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:10:59 UTC
Update Date2022-08-12 20:09:00 UTC
Metabolite IDMMDBc0054404
Metabolite Identification
Common NameCr(6+)
DescriptionHexavalent chromium , also known as chromium hexavalent ion or chromium ion (6+), belongs to the class of inorganic compounds known as homogeneous transition metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a transition metal atom. Hexavalent chromium is possibly neutral. Hexavalent chromium is formally rated as a carcinogen (by IARC 1) and is also a potentially toxic compound. Hexavalent chromium is a known carcinogen. It can also cause transcriptional repression by cross-linking histone deacetylase 1-DNA methyltransferase 1 complexes to CYP1A1 promoter chromatin, inhibiting histone modification. Skin contact can cause skin ulcers. Trivalent chromium may also form complexes with peptides, proteins, and DNA, resulting in DNA-protein crosslinks, DNA strand breaks, DNA-DNA interstrand crosslinks, chromium-DNA adducts, chromosomal aberrations and alterations in cellular signaling pathways. Hexavalent chromium's similarity to sulfate and chromate allow it to be transported into cells via sulfate transport mechanisms. Chronic inhalation especially has been linked to lung cancer.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f5a9c8a52c0>


  Mrv0541 02241204142D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   6
M  END
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3D MOL for #<Metabolite:0x00007f5a9c8a52c0>

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3D SDF for #<Metabolite:0x00007f5a9c8a52c0>

  Mrv0541 02241204142D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   6
M  END
> <DATABASE_ID>
MMDBc0054404

> <DATABASE_NAME>
MIME

> <SMILES>
[Cr+6]

> <INCHI_IDENTIFIER>
InChI=1S/Cr/q+6

> <INCHI_KEY>
JOPOVCBBYLSVDA-UHFFFAOYSA-N

> <FORMULA>
Cr

> <MOLECULAR_WEIGHT>
51.9961

> <EXACT_MASS>
51.940511904

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ⁶-chromium(6+) ion

> <JCHEM_LOGP>
-0.156

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
6

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
λ⁶-chromium(6+) ion

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007f5a9c8a52c0>
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PDB for #<Metabolite:0x00007f5a9c8a52c0>
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 Cr   UNK     0       0.000   0.000   0.000  0.00  0.00          Cr+6
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END

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3D PDB for #<Metabolite:0x00007f5a9c8a52c0>
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SMILES for #<Metabolite:0x00007f5a9c8a52c0>
[Cr+6]
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INCHI for #<Metabolite:0x00007f5a9c8a52c0>
InChI=1S/Cr/q+6
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Synonyms
ValueSource
Chromium hexavalent ionChEBI
Chromium ion (6+)ChEBI
Chromium(VI)ChEBI
CR(6+)ChEBI
Hexavalent chromiumMeSH
CR(VI)MeSH
Molecular FormulaCr
Average Mass51.9961
Monoisotopic Mass51.940511904
IUPAC Nameλ⁶-chromium(6+) ion
Traditional Nameλ⁶-chromium(6+) ion
CAS Registry NumberNot Available
SMILES
[Cr+6]
InChI Identifier
InChI=1S/Cr/q+6
InChI KeyJOPOVCBBYLSVDA-UHFFFAOYSA-N