Showing metabocard for Nickel (MMDBc0030351)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:04:49 UTC
Update Date2024-10-06 18:53:05 UTC
Metabolite IDMMDBc0030351
Metabolite Identification
Common NameNickel
DescriptionNickel is a solid, silver-white, hard, malleable transition metal with an atomic number of 28. It resists corrosion even at high temperatures. It is present in many alloys in widespread use, including stainless steels. It may also be present as an impurity in any alloy. Nickel is used in the production of coins, jewellery, and nickel-cadmium batteries, and as a catalyst for the hydrogenation of liquid oils to solid fats such as oleomargarine and vegetable shortening. Nickel-containing dental alloys continue to be used successfully in the provision of various forms of dental care. Many of these alloys have applications in the construction of restorations designed to remain in clinical service for many years, including crowns, fixed bridgework, and removable partial dentures. Furthermore, nickel containing alloys find extensive application in orthodontics, including metallic brackets, arch wires, bands, springs and ligature wires. Many instruments and devises, for example, endodontic instruments also contain nickel.↵
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f47055fadb8>


  Mrv0541 02231219322D          

  1  0  0  0  0  0            999 V2000
   15.9758  -17.6858    0.0000 Ni  0  2  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   2
M  END
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3D MOL for #<Metabolite:0x00007f47055fadb8>

HMDB0002457
     RDKit          3D
Nickel
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Ni  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1   2
M  END
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3D SDF for #<Metabolite:0x00007f47055fadb8>


  Mrv0541 02231219322D          

  1  0  0  0  0  0            999 V2000
   15.9758  -17.6858    0.0000 Ni  0  2  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   2
M  END
> <DATABASE_ID>
MMDBc0030351

> <DATABASE_NAME>
MIME

> <SMILES>
[Ni++]

> <INCHI_IDENTIFIER>
InChI=1S/Ni/q+2

> <INCHI_KEY>
VEQPNABPJHWNSG-UHFFFAOYSA-N

> <FORMULA>
Ni

> <MOLECULAR_WEIGHT>
58.6934

> <EXACT_MASS>
57.935347922

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nickel(2+) ion

> <JCHEM_LOGP>
0.156

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
nickel(2+) ion

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f47055fadb8>

HMDB0002457
     RDKit          3D
Nickel
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Ni  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1   2
M  END
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PDB for #<Metabolite:0x00007f47055fadb8>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Ni   UNK     0      29.821 -33.013   0.000  0.00  0.00          Ni+2
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for #<Metabolite:0x00007f47055fadb8>

COMPND    HMDB0002457
HETATM    1 NI1  UNL     1       0.000   0.000   0.000  1.00  0.00          NI2+
END
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SMILES for #<Metabolite:0x00007f47055fadb8>

[Ni++]
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INCHI for #<Metabolite:0x00007f47055fadb8>

InChI=1S/Ni/q+2
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Synonyms
ValueSource
Ni2+ChEBI
Ni(2+)ChEBI
NICKEL (II) ionChEBI
Nickel, ion (ni2+)ChEBI
Nickelous ionChEBI
Ni(II)Kegg
Carbonyl nickel powderHMDB
Malleable nickelHMDB
NIHMDB
NichelHMDB
Nickel 200HMDB
Nickel 201HMDB
Nickel 204HMDB
Nickel 205HMDB
Nickel 211HMDB
Nickel 212HMDB
Nickel 213HMDB
Nickel 222HMDB
Nickel 223HMDB
Nickel 229HMDB
Nickel 270HMDB
Nickel particlesHMDB
Nickel spongeHMDB
Raney alloyHMDB
Raney nickelHMDB
Molecular FormulaNi
Average Mass58.6934
Monoisotopic Mass57.935347922
IUPAC Namenickel(2+) ion
Traditional Namenickel(2+) ion
CAS Registry Number7440-02-0
SMILES
[Ni++]
InChI Identifier
InChI=1S/Ni/q+2
InChI KeyVEQPNABPJHWNSG-UHFFFAOYSA-N