Np mrd loader

Showing NP-Card for Nickel (NP0048071)

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Record Information
Version1.0
Created at2022-03-17 20:50:37 UTC
Updated at2022-03-17 20:50:37 UTC
NP-MRD IDNP0048071
Secondary Accession NumbersNone
Natural Product Identification
Common NameNickel
Description It was first documented in 2003 (PMID: 12756270).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048071 (Nickel)


  Mrv1652305221920242D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ni  0  0  0  0  0  0  0  0  0  0  0  0
M  END
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3D MOL for NP0048071 (Nickel)

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3D SDF for NP0048071 (Nickel)

  Mrv1652305221920242D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ni  0  0  0  0  0  0  0  0  0  0  0  0
M  END
> <DATABASE_ID>
NP0048071

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Ni]

> <INCHI_IDENTIFIER>
InChI=1S/Ni

> <INCHI_KEY>
PXHVJJICTQNCMI-UHFFFAOYSA-N

> <FORMULA>
Ni

> <MOLECULAR_WEIGHT>
58.6934

> <EXACT_MASS>
57.935347922

> <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>
nickel

> <JCHEM_LOGP>
0.156

> <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

> <JCHEM_TRADITIONAL_IUPAC>
nickel

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0048071 (Nickel)
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PDB for NP0048071 (Nickel)
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 Ni   UNK     0       0.000   0.000   0.000  0.00  0.00          Ni+0
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END

Download
3D PDB for NP0048071 (Nickel)
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SMILES for NP0048071 (Nickel)
[Ni]
Download
INCHI for NP0048071 (Nickel)
InChI=1S/Ni
Download
View in JSmol
Synonyms
ValueSource
28NiChEBI
NiChEBI
NiccolumChEBI
NiquelChEBI
Raney alloyChEBI
Chemical FormulaNi
Average Mass58.6934 Da
Monoisotopic Mass57.93535 Da
IUPAC Namenickel
Traditional Namenickel
CAS Registry Number7440-02-0
SMILES
[Ni]
InChI Identifier
InChI=1S/Ni
InChI KeyPXHVJJICTQNCMI-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Abelmoschus esculentusFooDB
Abramis bramaFooDB
AcipenseridaeFooDB
Actinidia chinensisFooDB
Agaricus bisporusFooDB
Allium cepaFooDB
Allium cepa L.FooDB
Allium sativumFooDB
Allium schoenoprasumFooDB
Anacardium occidentaleFooDB
Ananas comosusFooDB
Anarhichas lupusFooDB
AnatidaeFooDB
Anethum graveolensFooDB
AnguilliformesFooDB
Annona cherimolaFooDB
Anthriscus cerefoliumFooDB
Apium graveolensFooDB
Apium graveolens var. rapaceumFooDB
Apium graveolens var. secalinumFooDB
Arachis hypogaeaFooDB
Armoracia rusticanaFooDB
Artemisia vulgarisFooDB
Asparagus officinalisFooDB
AstacideaFooDB
Avena sativa L.FooDB
Averrhoa carambolaFooDB
Belone beloneFooDB
Bertholletia excelsaFooDB
Beta vulgaris ssp. ciclaFooDB
Bos taurusFooDB
BrachyuraFooDB
Brassica napusFooDB
Brassica napus var. napusFooDB
Brassica oleraceaFooDB
Brassica oleracea var. botrytisFooDB
Brassica oleracea var. capitataFooDB
Brassica oleracea var. gemmiferaFooDB
Brassica oleracea var. gongylodesFooDB
Brassica oleracea var. italicaFooDB
Brassica oleracea var. sabaudaFooDB
Brassica rapaFooDB
Brassica rapa ssp. chinensisFooDB
Brassica rapa var. rapaFooDB
Cantharellus cibariusFooDB
Capsicum annuumFooDB
Capsicum annuum var. annuumFooDB
Carica papaya L.FooDB
CarideaFooDB
Carthamus tinctoriusFooDB
Carum carviFooDB
Carya illinoinensisFooDB
CastaneaFooDB
Cicer arietinumFooDB
Cichorium endiviaFooDB
Cichorium intybusFooDB
CinnamomumFooDB
Cinnamomum verumFooDB
CirsiumFooDB
Citrullus lanatusFooDB
Citrus ×limon (L.) Burm. f. (pro sp.)FooDB
Citrus aurantiifoliaFooDB
Citrus limonFooDB
Citrus paradisiFooDB
Citrus reticulataFooDB
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
ClupeinaeFooDB
Cocos nuciferaFooDB
Coffea arabica L.FooDB
Coffea canephoraFooDB
ColumbidaeFooDB
CoregonusFooDB
Coriandrum sativum L.FooDB
CorylusFooDB
Corylus avellanaFooDB
Cucumis meloFooDB
Cucumis sativus L.FooDB
CucurbitaFooDB
Cucurbita maximaFooDB
Cuminum cyminumFooDB
Curcuma longaFooDB
CyclopteridaeFooDB
Cydonia oblongaFooDB
Cynara scolymusFooDB
Daucus carotaFooDB
Daucus carota ssp. sativusFooDB
DioscoreaFooDB
DiospyrosFooDB
Diospyros virginianaFooDB
ElaeisFooDB
EngraulidaeFooDB
Eriobotrya japonicaFooDB
Esox luciusFooDB
EucheumaFooDB
Fagopyrum esculentumFooDB
Ficus caricaFooDB
Foeniculum vulgareFooDB
Fragaria x ananassaFooDB
GadiformesFooDB
GadusFooDB
Gallus gallusFooDB
GastropodaFooDB
Glycine maxFooDB
GossypiumFooDB
Helianthus annuus L.FooDB
Helianthus tuberosusFooDB
Hippoglossus hippoglossusFooDB
Hordeum vulgareFooDB
Ipomoea batatasFooDB
JuglansFooDB
Juglans cinereaFooDB
Juglans nigra L.FooDB
Lactuca sativaFooDB
Lagopus mutaFooDB
Lens culinarisFooDB
Lepidium sativumFooDB
LeporidaeFooDB
Lepus timidusFooDB
Limanda limandaFooDB
Linum usitatissimumFooDB
Litchi chinensisFooDB
Lota lotaFooDB
MalusFooDB
Malus pumilaFooDB
Mangifera indicaFooDB
Manihot esculentaFooDB
Medicago sativaFooDB
Melanogrammus aeglefinusFooDB
Meleagris gallopavoFooDB
Merlangius merlangusFooDB
Micromesistius poutassouFooDB
Microstomus kittFooDB
Molva molvaFooDB
Momordica charantiaFooDB
Musa x paradisiacaFooDB
Myristica fragransFooDB
MytilidaeFooDB
NephropidaeFooDB
Nephrops norvegicusFooDB
Octopus vulgarisFooDB
Olea europaeaFooDB
Oncorhynchus mykissFooDB
OpuntiaFooDB
Oryza sativaFooDB
Ovis ariesFooDB
Panicum miliaceumFooDB
PapaverFooDB
Passiflora edulisFooDB
Pastinaca sativaFooDB
PerciformesFooDB
Persea americanaFooDB
Petasites japonicusFooDB
Petroselinum crispumFooDB
Phaseolus lunatusFooDB
Phaseolus vulgarisFooDB
Phoenix dactyliferaFooDB
Phyllostachys edulisFooDB
PhysalisFooDB
PinusFooDB
Piper nigrum L.FooDB
Pistacia veraFooDB
Pisum sativumFooDB
PleuronectidaeFooDB
PleuronectiformesFooDB
Pleurotus ostreatusFooDB
PollachiusFooDB
Prunus armeniacaFooDB
Prunus avium L.FooDB
Prunus domesticaFooDB
Prunus dulcisFooDB
Prunus persicaFooDB
Prunus persica var. nucipersicaFooDB
Psidium guajavaFooDB
Punica granatumFooDB
Pyrus communisFooDB
RanidaeFooDB
Raphanus sativusFooDB
Raphanus sativus var. longipinnatusFooDB
Reinhardtius hippoglossoidesFooDB
Rheum rhabarbarumFooDB
Ribes nigrumFooDB
Ribes rubrumFooDB
Ribes uva-crispaFooDB
RosaFooDB
Rubus chamaemorusFooDB
Rumex acetosaFooDB
Saccharina japonicaFooDB
SalmonidaeFooDB
SalvelinusFooDB
Salvelinus namaycushFooDB
Sambucus nigra L.FooDB
Sander luciopercaFooDB
ScombridaeFooDB
Scophthalmus maximusFooDB
Scorzonera hispanicaFooDB
Sebastes alutusFooDB
Sebastes viviparusFooDB
Secale cerealeFooDB
Sechium eduleFooDB
Sesamum indicumFooDB
SiluriformesFooDB
Sinapis albaFooDB
Solanum lycopersicumFooDB
Solanum lycopersicum var. lycopersicumFooDB
Solanum melongenaFooDB
Solanum tuberosumFooDB
Spinacia oleraceaFooDB
Squalus acanthiasFooDB
Sus scrofa domesticaFooDB
Syzygium aromaticumFooDB
Tamarindus indicaFooDB
Taraxacum officinaleFooDB
ThunnusFooDB
Trisopterus esmarkiiFooDB
TriticumFooDB
Triticum aestivumFooDB
Triticum durumFooDB
VacciniumFooDB
Vaccinium macrocarponFooDB
Vaccinium myrtillusFooDB
Vaccinium vitis-idaeaFooDB
Vigna angularisFooDB
Vigna mungoFooDB
Vigna radiataFooDB
Vigna unguiculata ssp. unguiculataFooDB
VitisFooDB
Vitis vinifera L.FooDB
Zea mays L.FooDB
Zingiber officinaleFooDB
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
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.16ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity0 m³·mol⁻¹ChemAxon
Polarizability1.78 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013444  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC00291  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNickel  
METLIN IDNot Available
PubChem Compound935  
PDB IDNot Available
ChEBI ID28112  
Good Scents IDNot Available
References
General References
  1. Gamerdinger K, Moulon C, Karp DR, Van Bergen J, Koning F, Wild D, Pflugfelder U, Weltzien HU: A new type of metal recognition by human T cells: contact residues for peptide-independent bridging of T cell receptor and major histocompatibility complex by nickel. J Exp Med. 2003 May 19;197(10):1345-53. doi: 10.1084/jem.20030121. [PubMed:12756270  ] 
  2. Cavani A, Nasorri F, Ottaviani C, Sebastiani S, De Pita O, Girolomoni G: Human CD25+ regulatory T cells maintain immune tolerance to nickel in healthy, nonallergic individuals. J Immunol. 2003 Dec 1;171(11):5760-8. doi: 10.4049/jimmunol.171.11.5760. [PubMed:14634084  ] 
  3. Thierse HJ, Moulon C, Allespach Y, Zimmermann B, Doetze A, Kuppig S, Wild D, Herberg F, Weltzien HU: Metal-protein complex-mediated transport and delivery of Ni2+ to TCR/MHC contact sites in nickel-specific human T cell activation. J Immunol. 2004 Feb 1;172(3):1926-34. doi: 10.4049/jimmunol.172.3.1926. [PubMed:14734778  ] 
  4. Byer TT, Morrell DS: Periumbilical allergic contact dermatitis: blue jeans or belt buckles? Pediatr Dermatol. 2004 May-Jun;21(3):223-6. doi: 10.1111/j.0736-8046.2004.21306.x. [PubMed:15165199  ] 
  5. Rosato E, Giovannetti A, Rossi C, Menghi G, Pisarri S, Salsano F: Recurrent infections in patients with nickel allergic hypersensitivity. J Biol Regul Homeost Agents. 2009 Jul-Sep;23(3):173-80. [PubMed:19828094  ] 
  6. Spiewak R, Pietowska J, Curzytek K: Nickel: a unique allergen - from molecular structure to European legislation. Expert Rev Clin Immunol. 2007 Nov;3(6):851-9. doi: 10.1586/1744666X.3.6.851. [PubMed:20477134  ] 
  7. Thyssen JP, Gawkrodger DJ, White IR, Julander A, Menne T, Liden C: Coin exposure may cause allergic nickel dermatitis: a review. Contact Dermatitis. 2013 Jan;68(1):3-14. doi: 10.1111/j.1600-0536.2012.02127.x. Epub 2012 Jul 5. [PubMed:22762130  ] 
  8. Mazinanian N, Hedberg Y, Odnevall Wallinder I: Nickel release and surface characteristics of fine powders of nickel metal and nickel oxide in media of relevance for inhalation and dermal contact. Regul Toxicol Pharmacol. 2013 Feb;65(1):135-46. doi: 10.1016/j.yrtph.2012.10.014. Epub 2012 Nov 8. [PubMed:23142754  ] 
  9. Silva N, Senanayake H, Waduge V: Elevated levels of whole blood nickel in a group of Sri Lankan women with endometriosis: a case control study. BMC Res Notes. 2013 Jan 14;6:13. doi: 10.1186/1756-0500-6-13. [PubMed:23317102  ] 
  10. Julander A, Midander K, Herting G, Thyssen JP, White IR, Odnevall Wallinder I, Liden C: New UK nickel-plated steel coins constitute an increased allergy and eczema risk. Contact Dermatitis. 2013 Jun;68(6):323-30. doi: 10.1111/cod.12092. [PubMed:23692032  ] 
  11. Mortz CG, Bindslev-Jensen C, Andersen KE: Nickel allergy from adolescence to adulthood in the TOACS cohort. Contact Dermatitis. 2013 Jun;68(6):348-56. doi: 10.1111/cod.12055. [PubMed:23692035  ] 
  12. Sharma AD: Low nickel diet in dermatology. Indian J Dermatol. 2013 May;58(3):240. doi: 10.4103/0019-5154.110846. [PubMed:23723488  ] 
  13. Buyukozturk S, Gelincik A, Demirturk M, Erdogdu D, Pur L, Colakoglu B, Deniz G, Erdem Kuruca S: Nickel dental alloys can induce laryngeal edema attacks: a case report. J Dermatol. 2013 Sep;40(9):740-2. doi: 10.1111/1346-8138.12210. Epub 2013 Jul 9. [PubMed:23834453  ] 
  14. Hamann D, Scheman AJ, Jacob SE: Nickel exposure from keys: alternatives for protection and prevention. Dermatitis. 2013 Jul-Aug;24(4):186-9. doi: 10.1097/DER.0b013e31828afafa. [PubMed:23857010  ] 
  15. Wataha JC, Drury JL, Chung WO: Nickel alloys in the oral environment. Expert Rev Med Devices. 2013 Jul;10(4):519-39. doi: 10.1586/17434440.2013.811868. [PubMed:23895079  ]