Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-08-16 11:23:11 UTC

Update Date

2020-04-23 20:56:31 UTC

HMDB ID

HMDB0000662

Secondary Accession Numbers

HMDB00662

Metabolite Identification

Common Name

Fluoride

Description

Fluorine (Latin: fluere, meaning "to flow"), is the chemical element with the symbol F and atomic number 9. It is a nonmetallic, diatomic gas that is a trace element and member of the halogen family. Pure fluorine (F2) is a corrosive, poisonous, pale yellowish brown gas that is a powerful oxidizing agent. It is the most reactive and electronegative of all the elements (4.0), and readily forms compounds with most other elements. Fluorine even combines with the noble gases, krypton, xenon, and radon. Even in dark, cool conditions, fluorine reacts explosively with hydrogen. It is so reactive that glass, metals, and even water, as well as other substances, burn with a bright flame in a jet of fluorine gas. It is far too reactive to be found in elemental form and has such an affinity for most elements, including silicon, that it can neither be prepared nor be kept in ordinary glass vessels. Instead, it must be kept in specialized quartz tubes lined with a very thin layer of fluorocarbons. In moist air it reacts with water to form also-dangerous hydrofluoric acid. Elemental fluorine is a powerful oxidizer which can cause organic material, combustibles, or other flammable materials to ignite. Both elemental fluorine and fluoride ions are highly toxic and must be handled with great care and any contact with skin and eyes should be strictly avoided. Physiologically, fluorine. exists as an ion in the body. When it is a free element, fluorine has a characteristic pungent odor that is detectable in concentrations as low as 20 nL/L. Fluorine is used in dentistry as flouride (Fluorides) to prevent dental caries. Sodium and stannous salts of fluorine are commonly used in dentifrices. Contact of exposed skin with HF (hydrofluoric acid) solutions posses one of the most extreme and insidious industrial threats-- one which is exacerbated by the fact that HF damages nerves in such a way as to make such burns initially painless. The HF molecule is capable of rapidly migrating through lipid layers of cells which would ordinarily stop an ionized acid, and the burns are typically deep. HF may react with calcium, permanently damaging the bone. More seriously, reaction with the body's calcium can cause cardiac arrhythmias, followed by cardiac arrest brought on by sudden chemical changes within the body. These cannot always be prevented with local or intravenous injection of calcium salts. HF spills over just 2.5% of the body's surface area, despite copious immediate washing, have been fatal If the patient survives, HF burns typically produce open wounds of an especially slow-healing nature. Fluorine in the form of fluorspar (also called fluorite) (calcium fluoride) was described in 1530 by Georgius Agricola for its use as a flux , which is a substance that is used to promote the fusion of metals or minerals. In 1670 Schwanhard found that glass was etched when it was exposed to fluorspar that was treated with acid. Karl Scheele and many later researchers, including Humphry Davy, Gay-Lussac, Antoine Lavoisier, and Louis Thenard all would experiment with hydrofluoric acid, easily obtained by treating calcium fluoride (fluorspar) with concentrated sulfuric acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Value	Source
F(-)	ChEBI
FLUORIDE ion	ChEBI
Fluorine anion	ChEBI
Fluorides	HMDB

Chemical Formula

Average Molecular Weight

18.9984

Monoisotopic Molecular Weight

18.998403205

IUPAC Name

fluoride

Traditional Name

fluoride

CAS Registry Number

7782-41-4

SMILES

[F-]

InChI Identifier

InChI=1S/FH/h1H/p-1

InChI Key

KRHYYFGTRYWZRS-UHFFFAOYSA-M

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.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Homogeneous halogens

Sub Class

Not Available

Direct Parent

Homogeneous halogens

Alternative Parents

Not Available

Substituents

Homogeneous halogen

Molecular Framework

Not Available

External Descriptors

halide anion (CHEBI:17051 )
monoatomic fluorine (CHEBI:17051 )
an anion (F- )

Ontology

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-219.61 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0017 mg/mL at 25 °C	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.15	ChemAxon
pKa (Strongest Acidic)	3.17	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	0.87 m³·mol⁻¹	ChemAxon
Polarizability	0.44 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	109.779	30932474
DeepCCS	[M-H]-	108.046	30932474
DeepCCS	[M-2H]-	143.24	30932474
DeepCCS	[M+Na]+	116.564	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	7.7622 minutes	33406817
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	302.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1091.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	495.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	220.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	408.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	263.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	378.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	500.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	741.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	769.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	246.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	878.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	336.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	436.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	778.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	415.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	347.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fluoride	[F-]	558.5	Standard polar	33892256
Fluoride	[F-]	153.8	Standard non polar	33892256
Fluoride	[F-]	5.7	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluoride 10V, Positive-QTOF	splash10-00di-9000000000-15e49aa98d47f1ff8145	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluoride 20V, Positive-QTOF	splash10-00di-9000000000-15e49aa98d47f1ff8145	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluoride 40V, Positive-QTOF	splash10-00di-9000000000-15e49aa98d47f1ff8145	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluoride 10V, Negative-QTOF	splash10-014i-9000000000-0ca435743791c1006c74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluoride 20V, Negative-QTOF	splash10-014i-9000000000-0ca435743791c1006c74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluoride 40V, Negative-QTOF	splash10-014i-9000000000-0ca435743791c1006c74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluoride 10V, Negative-QTOF	splash10-014i-9000000000-292905fbf11dc3acf140	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluoride 20V, Negative-QTOF	splash10-014i-9000000000-292905fbf11dc3acf140	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluoride 40V, Negative-QTOF	splash10-014i-9000000000-292905fbf11dc3acf140	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Saliva
Urine

Tissue Locations

Brain
Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	4.74 +/- 1.75 uM	Adult (>18 years old)	Both	Normal	Geigy Scientific ...	details
Blood	Detected and Quantified	6.58 +/- 2.14 uM	Elderly (>65 years old)	Both	Normal	Geigy Scientific ...	details
Saliva	Detected and Quantified	160 +/- 480 uM	Adult (>18 years old)	Both	Normal	24246267	details
Saliva	Detected and Quantified	40 +/- 140 uM	Adult (>18 years old)	Both	Normal	24246267	details
Saliva	Detected and Quantified	40 +/- 130 uM	Adult (>18 years old)	Both	Normal	24246267	details
Saliva	Detected and Quantified	130 +/- 310 uM	Adult (>18 years old)	Both	Normal	24246267	details
Saliva	Detected and Quantified	130 +/- 420 uM	Adult (>18 years old)	Both	Normal	24246267	details
Saliva	Detected and Quantified	80 +/- 220 uM	Adult (>18 years old)	Both	Normal	24246267	details
Saliva	Detected and Quantified	90 +/- 240 uM	Adult (>18 years old)	Both	Normal	24246267	details
Urine	Detected and Quantified	0.28 umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	Geigy Scientific ...	details
Urine	Detected and Quantified	0.93 (0.17 - 2.43) umol/mmol creatinine	Children (1-13 years old)	Both	Normal	Geigy Scientific ...	details
Urine	Detected and Quantified	1.80 (1.05 - 2.96) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Geigy Scientific ...	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11257

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004485

KNApSAcK ID

Not Available

Chemspider ID

26214

KEGG Compound ID

C00742

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fluorine

METLIN ID

Not Available

PubChem Compound

28179

PDB ID

Not Available

ChEBI ID

17051

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Li, Rong. Electrolytic cell for manufacturing fluorine at intermediate temperature. Shiyong Xinxing Zhuanli Shuomingshu (2007), 13pp. CODEN: CNXXAR CN 2895439 Y 20070502 CAN 147:310009 AN 2007:902560

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

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. [PubMed:11401244 ]
Taylor A: Detection and monitoring of disorders of essential trace elements. Ann Clin Biochem. 1996 Nov;33 ( Pt 6):486-510. [PubMed:8937580 ]
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. [PubMed:16789992 ]
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. [PubMed:16228119 ]
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. [PubMed:15780862 ]

Enzymes

Enzyme Details

1. Carboxymethylenebutenolidase homolog

General function:: Involved in hydrolase activity
Specific function:: Cysteine hydrolase. Can convert the prodrug olmesartan medoxomil into its pharmacologically active metabolite olmerstatan, an angiotensin receptor blocker, in liver and intestine. May also activate beta-lactam antibiotics faropenem medoxomil and lenampicillin.
Gene Name:: CMBL
Uniprot ID:: Q96DG6
Molecular weight:: Not Available

Reactions

5-Fluoromuconolactone + Water → 2-Maleylacetate + Fluoride	details
4-Fluoromuconolactone + Water → 2-Maleylacetate + Fluoride	details

Showing metabocard for Fluoride (HMDB0000662)

MOL for HMDB0000662 (Fluoride)

3D MOL for HMDB0000662 (Fluoride)

3D SDF for HMDB0000662 (Fluoride)

3D-SDF for HMDB0000662 (Fluoride)

PDB for HMDB0000662 (Fluoride)

3D PDB for HMDB0000662 (Fluoride)

SMILES for HMDB0000662 (Fluoride)

INCHI for HMDB0000662 (Fluoride)

Structure for HMDB0000662 (Fluoride)

3D Structure for HMDB0000662 (Fluoride)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

Enzymes

Reactions