Np mrd loader

Showing NP-Card for Fluorine (NP0046241)

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Record Information
Version1.0
Created at2022-03-17 19:54:52 UTC
Updated at2022-03-17 19:54:52 UTC
NP-MRD IDNP0046241
Secondary Accession NumbersNone
Natural Product Identification
Common NameFluorine
DescriptionFluoride, also known as fluoride ion, belongs to the class of inorganic compounds known as homogeneous halogens. These are inorganic non-metallic compounds in which the largest atom is a nobel gas. Fluoride is a weakly acidic compound (based on its pKa). Fluoride exists in all eukaryotes, ranging from yeast to humans. Outside of the human body, Fluoride is found, on average, in the highest concentration within a few different foods, such as cloves, tea, and blue crabs and in a lower concentration in meatloafs, pasta, and garden tomato. Fluoride has also been detected, but not quantified in, gingers and sugars. This could make fluoride a potential biomarker for the consumption of these foods. Sodium and stannous salts of fluorine are commonly used in dentifrices. It was first documented in 1996 (PMID: 8937580). Fluoride is a potentially toxic compound (PMID: 11401244) (PMID: 16789992) (PMID: 16228119) (PMID: 15780862).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046241 (Fluorine)


  Mrv1652305231919122D          

  1  0  0  0  0  0            999 V2000
   14.3925  -12.8725    0.0000 F   0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1  -1
M  END
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3D MOL for NP0046241 (Fluorine)

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3D SDF for NP0046241 (Fluorine)

  Mrv1652305231919122D          

  1  0  0  0  0  0            999 V2000
   14.3925  -12.8725    0.0000 F   0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1  -1
M  END
> <DATABASE_ID>
NP0046241

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[F-]

> <INCHI_IDENTIFIER>
InChI=1S/FH/h1H/p-1

> <INCHI_KEY>
KRHYYFGTRYWZRS-UHFFFAOYSA-M

> <FORMULA>
F

> <MOLECULAR_WEIGHT>
18.9984

> <EXACT_MASS>
18.998403205

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
0.43590066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
fluoride

> <JCHEM_LOGP>
0.14883863966666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1699999999999995

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
0.8725

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
fluoride

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046241 (Fluorine)
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PDB for NP0046241 (Fluorine)
HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  F   UNK     0      26.866 -24.029   0.000  0.00  0.00           F-1
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END

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3D PDB for NP0046241 (Fluorine)
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SMILES for NP0046241 (Fluorine)
[F-]
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INCHI for NP0046241 (Fluorine)
InChI=1S/FH/h1H/p-1
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View in JSmol
Synonyms
ValueSource
F(-)ChEBI
FLUORIDE ionChEBI
Fluorine anionChEBI
FluoridesHMDB
Chemical FormulaF
Average Mass18.9984 Da
Monoisotopic Mass18.99840 Da
IUPAC Namefluoride
Traditional Namefluoride
CAS Registry Number7782-41-4
SMILES
[F-]
InChI Identifier
InChI=1S/FH/h1H/p-1
InChI KeyKRHYYFGTRYWZRS-UHFFFAOYSA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
Anacardium occidentaleFooDB
Anas platyrhynchosFooDB
AnatidaeFooDB
Anethum graveolensFooDB
Anser anserFooDB
Apium graveolensFooDB
Apium graveolens var. dulceFooDB
Arachis hypogaeaFooDB
Armoracia rusticanaFooDB
Bertholletia excelsaFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Brassica oleracea var. botrytisFooDB
Brassica oleracea var. capitataFooDB
Brassica oleracea var. italicaFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
Capsicum annuumFooDB
Carya illinoinensisFooDB
CervidaeFooDB
Cervus canadensisFooDB
Citrullus lanatusFooDB
Citrus reticulataFooDB
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Cocos nuciferaFooDB
Coffea arabica L.FooDB
Coffea canephoraFooDB
ColumbaFooDB
ColumbidaeFooDB
Corylus avellanaFooDB
Crassostrea virginicaFooDB
Cucumis sativus L.FooDB
Daucus carotaFooDB
Daucus carota ssp. sativusFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Glycine maxFooDB
Homarus americanusFooDB
Juglans cinereaFooDB
Juglans nigra L.FooDB
Lactuca sativaFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Malus pumilaFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Momordica charantiaFooDB
Moringa oleiferaFooDB
Musa acuminataFooDB
Musa x paradisiacaFooDB
NephropidaeFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Oryza sativaFooDB
Ovis ariesFooDB
Pastinaca sativaFooDB
Persea americanaFooDB
Petroselinum crispumFooDB
Phaseolus lunatusFooDB
Phaseolus vulgarisFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Pimenta dioicaFooDB
Piper nigrum L.FooDB
Pistacia veraFooDB
Pisum sativumFooDB
Prunus domesticaFooDB
Prunus dulcisFooDB
Prunus persicaFooDB
Punica granatumFooDB
Pyrus communisFooDB
Raphanus sativusFooDB
Raphanus sativus var. longipinnatusFooDB
Rheum rhabarbarumFooDB
Ribes nigrumFooDB
Ribes rubrumFooDB
Ribes uva-crispaFooDB
Rubus chamaemorusFooDB
Solanum lycopersicum var. lycopersicumFooDB
Spinacia oleraceaFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Syzygium aromaticumFooDB
Vaccinium myrtillusFooDB
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 halogens. These are inorganic non-metallic compounds in which the largest atom is a nobel gas.
KingdomInorganic compounds  
Super ClassHomogeneous non-metal compounds  
ClassHomogeneous halogens  
Sub ClassNot Available
Direct ParentHomogeneous halogens  
Alternative ParentsNot Available
Substituents
  • Homogeneous halogen
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
logP0.15ChemAxon
pKa (Strongest Acidic)3.17ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity0.87 m³·mol⁻¹ChemAxon
Polarizability0.44 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0000662  
DrugBank IDDB11257  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004485  
KNApSAcK IDNot Available
Chemspider ID26214  
KEGG Compound IDC00742  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFluorine  
METLIN IDNot Available
PubChem Compound28179  
PDB IDNot Available
ChEBI ID17051  
Good Scents IDNot Available
References
General References
  1. Schaafsma A, de Vries PJ, Saris WH: Delay of natural bone loss by higher intakes of specific minerals and vitamins. Crit Rev Food Sci Nutr. 2001 May;41(4):225-49. doi: 10.1080/20014091091805. [PubMed:11401244  ] 
  2. Taylor A: Detection and monitoring of disorders of essential trace elements. Ann Clin Biochem. 1996 Nov;33 ( Pt 6):486-510. doi: 10.1177/000456329603300603. [PubMed:8937580  ] 
  3. Schneider E, Bolo NR, Frederick B, Wilkinson S, Hirashima F, Nassar L, Lyoo IK, Koch P, Jones S, Hwang J, Sung Y, Villafuerte RA, Maier G, Hsu R, Hashoian R, Renshaw PF: Magnetic resonance spectroscopy for measuring the biodistribution and in situ in vivo pharmacokinetics of fluorinated compounds: validation using an investigation of liver and heart disposition of tecastemizole. J Clin Pharm Ther. 2006 Jun;31(3):261-73. doi: 10.1111/j.1365-2710.2006.00735.x. [PubMed:16789992  ] 
  4. Thie JA, Smith GT, Hubner KF: 2-deoxy-2-[F-18]fluoro-D-glucose-positron emission tomography sensitivity to serum glucose: a survey and diagnostic applications. Mol Imaging Biol. 2005 Sep-Oct;7(5):361-8. doi: 10.1007/s11307-005-0018-z. [PubMed:16228119  ] 
  5. McGoron AJ, Mao X, Georgiou MF, Kuluz JW: Computer phantom study of brain PET glucose metabolism imaging using a rotating SPECT/PET camera. Comput Biol Med. 2005 Jul;35(6):511-31. doi: 10.1016/j.compbiomed.2004.03.005. [PubMed:15780862  ]