Showing metabocard for Nickel (BMDB0002457)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:55:28 UTC
Update Date2020-06-04 20:43:48 UTC
MCDB ID BMDB0002457
Secondary Accession Numbers
  • BMDB02457
Metabolite Identification
Common NameNickel
DescriptionNickel, also known as ni2+ or nickel (ii) ion, 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. Nickel exists as a solid, possibly soluble (in water), and possibly neutral molecule. Nickel exists in all living organisms, ranging from bacteria to humans. Nickel is a potentially toxic compound.
Structure
Thumb
MOLSDFPDBSMILESInChI
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
Chemical FormulaNi
Average Molecular Weight58.6934
Monoisotopic Molecular Weight57.935347922
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
Chemical Taxonomy
Description 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.
KingdomInorganic compounds
Super ClassHomogeneous metal compounds
ClassHomogeneous transition metal compounds
Sub ClassNot Available
Direct ParentHomogeneous transition metal compounds
Alternative Parents
Substituents
  • Homogeneous transition metal
  • Inorganic nickel compound
Molecular FrameworkNot Available
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point1455 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.16ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity0 m³·mol⁻¹ChemAxon
Polarizability1.78 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-08256b3c9e2cc1750f602015-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-08256b3c9e2cc1750f602015-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-08256b3c9e2cc1750f602015-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-4648ffc6f53552c415032015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-4648ffc6f53552c415032015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-4648ffc6f53552c415032015-09-15View Spectrum
Concentrations
StatusValueReferenceDetails
Detected and Quantified0.114 uM details
Detected and Quantified0.114 uM details
Detected and Quantified0.137 uM details
Detected and Quantified0.133 uM details
Detected and Quantified0.137 uM details
Detected and Quantified0.163 uM details
Detected and Quantified0.163 uM details
Detected and Quantified0.163 uM details
Detected and Quantified0.03 +/- 0.00034 uM
  • Patricia Cava-Mon...
 details
Detected and Quantified0.21 +/- 0.0341 uM
  • Patricia Cava-Mon...
 details
Detected and Quantified0.0264 +/- 0.00051 uM
  • Patricia Cava-Mon...
 details
Detected and Quantified0.2 +/- 0.00852 uM
  • Patricia Cava-Mon...
 details
Detected and Quantified0.003 +/- 0.00034 uM
  • Patricia Cava-Mon...
 details
Detected and Quantified0.1 +/- 0.02 uM
  • Patricia Cava-Mon...
 details
HMDB IDHMDB0002457
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013444
KNApSAcK IDNot Available
Chemspider ID909
KEGG Compound IDC19609
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNickel
METLIN IDNot Available
PubChem Compound934
PDB IDNot Available
ChEBI ID49786
References
Synthesis ReferenceLightner, David A.; Crist, B. Vincent; Kalyanam, Nagabushanam; May, Leslie M.; Jackman, Dennis E. The octant rule. 15. Antioctant effects: synthesis and circular dichroism of 2-exo- and 2-endo-alkylbicyclo[2.2.1]heptan-7-ones and bicyclo[3.2.1]octan-8-one. J. Org. Chem. 1985,50, 3867-3878. DOI: 10.1021/jo00220a037
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Patricia Cava-Montesinos, M. Luisa Cervera Agustín Pastor Miguel de la Guardia (2005). Patricia Cava-Montesinos, M. Luisa Cervera Agustín Pastor Miguel de la Guardia. 2005. Room temperature acid sonication ICP-MS multielemental analysis of milk.Analytica Chimica Acta Volume 531, Issue 1, Pages 111-123. Analytica Chimica Acta.
  2. Fooddata+, The Technical University of Denmark (DTU) [Link]