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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:09 UTC

HMDB ID

HMDB0001247

Secondary Accession Numbers

HMDB0015456
HMDB01247
HMDB15456

Metabolite Identification

Common Name

Aluminum

Description

Aluminum is a soft, lightweight metal with an appearance ranging from silvery to dull gray, depending on the surface roughness. Data indicate that aluminum contaminates much of the raw material used to manufacture solutions used for intravenous nutritional support of hospitalized and ambulatory patients, and that pharmaceutical manufacturers have only recently obtained the technology necessary to detect aluminum contamination of their products. As a result, aluminum bypassed normal barriers and entered the blood, accumulating in bone, the liver, and the central nervous system with toxic consequences. Now that the FDA has finally issued a rule governing aluminum contamination in these solutions, manufacturers will need to develop methods to minimize such contamination. Scientists should also realize that when the data they obtain indicate a serious problem in the manufacturing sector, they should be sure that the problem is properly addressed. Physiologically, this metal/element exists as an ion in the body (PMID: 16198633 ). Aluminum acetate is an astringent. An astringent is a chemical that tends to shrink or constrict body tissues, usually locally after topical medicinal application. The shrinkage or constriction is through the osmotic flow of water (or other fluids) away from the area where the astringent was applied. Astringent medicines cause shrinkage of mucous membranes or exposed tissues and are often used internally to check discharge of blood serum or mucous secretions. This can happen with a sore throat, hemorrhages, diarrhea, or with peptic ulcers. Externally applied astringents, which cause mild coagulation of skin proteins, dry, harden, and protect the skin. Acne sufferers are often advised to use astringents if they have oily skin. Astringents also help heal stretch marks and other scars. Mild astringent solutions are used in the relief of such minor skin irritations as those resulting from superficial cuts, allergies, insect bites, or fungal infections such as athlete's foot.

Structure

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
13Al	ChEBI
Al	ChEBI
Aluminio	ChEBI
Aluminium	ChEBI
Aluminium-27	HMDB
Aluminium 27	HMDB
Aluminum 27	HMDB
Aluminum-27	HMDB
Aluminum	ChEBI

Chemical Formula

Average Molecular Weight

26.9815

Monoisotopic Molecular Weight

26.981538441

IUPAC Name

alumane

Traditional Name

alumane

CAS Registry Number

7429-90-5

SMILES

[Al]

InChI Identifier

InChI=1S/Al

InChI Key

XAGFODPZIPBFFR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of inorganic compounds known as homogeneous post-transition metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a post-transition metal atom.

Kingdom

Inorganic compounds

Super Class

Homogeneous metal compounds

Class

Homogeneous post-transition metal compounds

Sub Class

Not Available

Direct Parent

Homogeneous post-transition metal compounds

Alternative Parents

Not Available

Substituents

Homogeneous post-transition metal

Molecular Framework

Not Available

External Descriptors

elemental aluminium (CHEBI:33629 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Blood (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0015456)
Membrane (HMDB: HMDB0015456)

Asparagus (FooDB: FOOD00021)

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Pepper (C. frutescens) (FooDB: FOOD00428)
Orange bell pepper (FooDB: FOOD00879)

Cassava (FooDB: FOOD00323)
Potato (FooDB: FOOD00175)
Sweet potato (FooDB: FOOD00092)
Yam (FooDB: FOOD00508)

Stalk vegetable

Garden rhubarb (FooDB: FOOD00154)

Onion-family vegetable

Garden onion (FooDB: FOOD00006)

Nut

Fruit

Pome

Apple (FooDB: FOOD00105)
Pear (FooDB: FOOD00152)

Berry

Tropical fruit

Other fruit

Date (FooDB: FOOD00135)

Citrus

Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)

Drupe

Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)

Cereal and cereal product

Cereal

Barley (FooDB: FOOD00088)
Corn (FooDB: FOOD00205)
Oat (FooDB: FOOD00022)

Pulse

Bean

Common bean (FooDB: FOOD00134)
Lima bean (FooDB: FOOD00133)

Pea

Common pea (FooDB: FOOD00141)
Black-eyed pea (FooDB: FOOD00523)

Soy

Soy bean (FooDB: FOOD00085)

Safflower (FooDB: FOOD00042)

Gourd

Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Japanese pumpkin (FooDB: FOOD00886)
Yellow zucchini (FooDB: FOOD00876)
Green zucchini (FooDB: FOOD00875)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)
Cow milk, pasteurized, vitamin A + D added, 2% fat (FooDB: FOOD00891)
Cow milk, pasteurized, vitamin A + D added, 0% fat (FooDB: FOOD00889)
Cow milk, pasteurized, vitamin A + D added, 1% fat (FooDB: FOOD00890)
Cow milk, pasteurized, vitamin D added, 3.25% fat (FooDB: FOOD00892)

Tea

Aquatic origin

Seaweed

Irish moss (FooDB: FOOD00382)

Process

Not Available

Role

Biological role

Industrial application

Agriculture

Pesticide

Insecticide

pesticide (HMDB: HMDB0015456)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	660 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	0 m³·mol⁻¹	ChemAxon
Polarizability	1.78 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 Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aluminum	[Al]	708.3	Standard polar	33892256
Aluminum	[Al]	233.6	Standard non polar	33892256
Aluminum	[Al]	74.6	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 - Aluminum 10V, Positive-QTOF	splash10-001i-9000000000-9378da25f3a524cf38e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aluminum 20V, Positive-QTOF	splash10-001i-9000000000-9378da25f3a524cf38e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aluminum 40V, Positive-QTOF	splash10-001i-9000000000-9378da25f3a524cf38e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aluminum 10V, Negative-QTOF	splash10-001i-9000000000-71051ebfdb9ee6a6ce2d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aluminum 20V, Negative-QTOF	splash10-001i-9000000000-71051ebfdb9ee6a6ce2d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aluminum 40V, Negative-QTOF	splash10-001i-9000000000-71051ebfdb9ee6a6ce2d	2016-08-04	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Cerebrospinal Fluid (CSF)
Saliva
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.1 +/- 0.056 uM	Elderly (>65 years old)	Both	Normal	16244393	details
Blood	Detected and Quantified	0.185 (0.019-0.482) uM	Adult (>18 years old)	Male	Normal	Geigy Scientific ...	details
Blood	Detected and Quantified	0.037-0.410 uM	Adult (>18 years old)	Both	Normal	Molecular You	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	109 +/- 26 uM	Adult (>18 years old)	Not Specified	Normal	22546835	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	12.1+/-6.33 (7.4-25.9) uM	Adult (>18 years old)	Both	Normal	6744584	details
Saliva	Detected and Quantified	228.08 +/- 71.18 uM	Adult (>18 years old)	Both	Normal	Zerihun T. Dame, ...	details
Saliva	Detected and Quantified	0.0515 +/- 0.0315 uM	Adult (>18 years old)	Male	Normal	20604873	details
Saliva	Detected and Quantified	0.474 +/- 0.252 uM	Adult (>18 years old)	Male	Normal	20604873	details
Saliva	Detected and Quantified	0.236 +/- 0.265 uM	Adult (>18 years old)	Male	Normal	20604873	details
Saliva	Detected and Quantified	0.231 +/- 0.311 uM	Adult (>18 years old)	Male	Normal	20604873	details
Urine	Detected and Quantified	0.31 (0.05-1.21) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	24023812	details
Urine	Detected and Quantified	<0.14650 umol/mmol creatinine	Adult (>18 years old)	Not Specified	Normal	Doctor's Dat...	details
Urine	Detected and Quantified	0.667 +/- 0.037 umol/mmol creatinine	Adult (>18 years old)	Not Specified	Normal	18967533	details
Urine	Detected and Quantified	0.024 umol/mmol creatinine	Adult (>18 years old)	Not Specified	Normal	2051747	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.89 +/- 0.79 uM	Adult (>18 years old)	Both	Multiple sclerosis	16244395	details
Blood	Detected and Quantified	0.11 +/- 0.00061 uM	Adult (>18 years old)	Both	Parkinson's disease	16244392	details
Blood	Detected and Quantified	0.0823 +/- 0.0460 uM	Elderly (>65 years old)	Both	Alzheimer's disease	16244393	details

Associated Disorders and Diseases

Disease References

Alzheimer's disease
Bocca B, Forte G, Petrucci F, Pino A, Marchione F, Bomboi G, Senofonte O, Giubilei F, Alimonti A: Monitoring of chemical elements and oxidative damage in patients affected by Alzheimer's disease. Ann Ist Super Sanita. 2005;41(2):197-203. [PubMed:16244393 ]
Multiple sclerosis
Forte G, Visconti A, Santucci S, Ghazaryan A, Figa-Talamanca L, Cannoni S, Bocca B, Pino A, Violante N, Alimonti A, Salvetti M, Ristori G: Quantification of chemical elements in blood of patients affected by multiple sclerosis. Ann Ist Super Sanita. 2005;41(2):213-6. [PubMed:16244395 ]
Parkinson's disease
Forte G, Alimonti A, Pino A, Stanzione P, Brescianini S, Brusa L, Sancesario G, Violante N, Bocca B: Metals and oxidative stress in patients with Parkinson's disease. Ann Ist Super Sanita. 2005;41(2):189-95. [PubMed:16244392 ]

Associated OMIM IDs

104300 (Alzheimer's disease)
126200 (Multiple sclerosis)
168600 (Parkinson's disease)

External Links

DrugBank ID

DB01370

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003570

KNApSAcK ID

Not Available

Chemspider ID

4514248

KEGG Compound ID

C06264

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Aluminium

METLIN ID

Not Available

PubChem Compound

5359268

PDB ID

Not Available

ChEBI ID

28984

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

MDB00000310

Good Scents ID

Not Available

References

Synthesis Reference

Kang, B. S.; Kim, W. B.; Park, Y. S.; Yoo, Y. H. Recovery of aluminum from anthracite ash. Konghak Nonjip (1989), 30 57-70.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Strunecka A, Strunecky O, Patocka J: Fluoride plus aluminum: useful tools in laboratory investigations, but messengers of false information. Physiol Res. 2002;51(6):557-64. [PubMed:12511178 ]
Elmore AR: Final report on the safety assessment of aluminum silicate, calcium silicate, magnesium aluminum silicate, magnesium silicate, magnesium trisilicate, sodium magnesium silicate, zirconium silicate, attapulgite, bentonite, Fuller's earth, hectorite, kaolin, lithium magnesium silicate, lithium magnesium sodium silicate, montmorillonite, pyrophyllite, and zeolite. Int J Toxicol. 2003;22 Suppl 1:37-102. [PubMed:12851164 ]
Savory J, Herman MM, Ghribi O: Intracellular mechanisms underlying aluminum-induced apoptosis in rabbit brain. J Inorg Biochem. 2003 Sep 15;97(1):151-4. [PubMed:14507471 ]
Arnold CJ, Miller GG, Zello GA: Parenteral nutrition-associated cholestasis in neonates: the role of aluminum. Nutr Rev. 2003 Sep;61(9):306-10. [PubMed:14552065 ]
Zatta P, Lucchini R, van Rensburg SJ, Taylor A: The role of metals in neurodegenerative processes: aluminum, manganese, and zinc. Brain Res Bull. 2003 Nov 15;62(1):15-28. [PubMed:14596888 ]
Gherardi RK, Authier FJ: Aluminum inclusion macrophagic myofasciitis: a recently identified condition. Immunol Allergy Clin North Am. 2003 Nov;23(4):699-712. [PubMed:14753387 ]
Becaria A, Campbell A, Bondy SC: Aluminum as a toxicant. Toxicol Ind Health. 2002 Aug;18(7):309-20. [PubMed:15068131 ]
Klein GL: Aluminum: new recognition of an old problem. Curr Opin Pharmacol. 2005 Dec;5(6):637-40. Epub 2005 Sep 28. [PubMed:16198633 ]
Kawahara M: Effects of aluminum on the nervous system and its possible link with neurodegenerative diseases. J Alzheimers Dis. 2005 Nov;8(2):171-82; discussion 209-15. [PubMed:16308486 ]
Aremu DA, Meshitsuka S: Some aspects of astroglial functions and aluminum implications for neurodegeneration. Brain Res Rev. 2006 Aug 30;52(1):193-200. Epub 2006 Mar 10. [PubMed:16529821 ]
Perl DP, Moalem S: Aluminum and Alzheimer's disease, a personal perspective after 25 years. J Alzheimers Dis. 2006;9(3 Suppl):291-300. [PubMed:17004365 ]
Savory J, Herman MM, Ghribi O: Mechanisms of aluminum-induced neurodegeneration in animals: Implications for Alzheimer's disease. J Alzheimers Dis. 2006 Nov;10(2-3):135-44. [PubMed:17119283 ]
Campbell A: The role of aluminum and copper on neuroinflammation and Alzheimer's disease. J Alzheimers Dis. 2006 Nov;10(2-3):165-72. [PubMed:17119285 ]
Miu AC, Benga O: Aluminum and Alzheimer's disease: a new look. J Alzheimers Dis. 2006 Nov;10(2-3):179-201. [PubMed:17119287 ]
Yokel RA: Blood-brain barrier flux of aluminum, manganese, iron and other metals suspected to contribute to metal-induced neurodegeneration. J Alzheimers Dis. 2006 Nov;10(2-3):223-53. [PubMed:17119290 ]
Domingo JL: Aluminum and other metals in Alzheimer's disease: a review of potential therapy with chelating agents. J Alzheimers Dis. 2006 Nov;10(2-3):331-41. [PubMed:17119296 ]
Riggs K, Keller M, Humphreys TR: Ablative laser resurfacing: high-energy pulsed carbon dioxide and erbium:yttrium-aluminum-garnet. Clin Dermatol. 2007 Sep-Oct;25(5):462-73. [PubMed:17870524 ]
Hem SL, Hogenesch H: Relationship between physical and chemical properties of aluminum-containing adjuvants and immunopotentiation. Expert Rev Vaccines. 2007 Oct;6(5):685-98. [PubMed:17931150 ]
Nokleby H: Neurological adverse events of immunization: experience with an aluminum adjuvanted meningococcal B outer membrane vesicle vaccine. Expert Rev Vaccines. 2007 Oct;6(5):863-9. [PubMed:17931164 ]

Enzymes

Enzyme Details

1. Sodium/potassium-transporting ATPase subunit alpha-1

General function:: Involved in ATP binding
Specific function:: This is the catalytic component of the active enzyme, which catalyzes the hydrolysis of ATP coupled with the exchange of sodium and potassium ions across the plasma membrane. This action creates the electrochemical gradient of sodium and potassium ions, providing the energy for active transport of various nutrients.
Gene Name:: ATP1A1
Uniprot ID:: P05023
Molecular weight:: 112895.01

References

Menz RI, Walker JE, Leslie AG: Structure of bovine mitochondrial F(1)-ATPase with nucleotide bound to all three catalytic sites: implications for the mechanism of rotary catalysis. Cell. 2001 Aug 10;106(3):331-41. [PubMed:11509182 ]
Silva VS, Goncalves PP: The inhibitory effect of aluminium on the (Na+/K+)ATPase activity of rat brain cortex synaptosomes. J Inorg Biochem. 2003 Sep 15;97(1):143-50. [PubMed:14507470 ]
Amador FC, Santos MS, Oliveira CR: Lipid peroxidation and aluminium effects on the cholinergic system in nerve terminals. Neurotox Res. 2001 Jul;3(3):223-33. [PubMed:15111247 ]
Kohila T, Parkkonen E, Tahti H: Evaluation of the effects of aluminium, ethanol and their combination on rat brain synaptosomal integral proteins in vitro and after 90-day oral exposure. Arch Toxicol. 2004 May;78(5):276-82. [PubMed:15254985 ]
Kohila T, Tahti H: Effects of aluminium and lead on ATPase activity of knockout +/- mouse cerebral synaptosomes in vitro. Altern Lab Anim. 2004 Oct;32(4):361-7. [PubMed:15651920 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Enzyme Details

2. Serotransferrin

General function:: Involved in ferric iron binding
Specific function:: Transferrins are iron binding transport proteins which can bind two Fe(3+) ions in association with the binding of an anion, usually bicarbonate. It is responsible for the transport of iron from sites of absorption and heme degradation to those of storage and utilization. Serum transferrin may also have a further role in stimulating cell proliferation
Gene Name:: TF
Uniprot ID:: P02787
Molecular weight:: 77049.2

References

Nolte E, Beck E, Winklhofer C, Steinhausen C: Compartmental model for aluminium biokinetics. Hum Exp Toxicol. 2001 Feb;20(2):111-7. [PubMed:11327511 ]
Nagaoka MH, Maitani T: Binding affinity of aluminium to human serum transferrin and effects of carbohydrate chain modification as studied by HPLC/high-resolution ICP-MS--speciation of aluminium in human serum. J Inorg Biochem. 2005 Sep;99(9):1887-94. [PubMed:16139893 ]
Mizutani K, Mikami B, Aibara S, Hirose M: Structure of aluminium-bound ovotransferrin at 2.15 Angstroms resolution. Acta Crystallogr D Biol Crystallogr. 2005 Dec;61(Pt 12):1636-42. Epub 2005 Nov 19. [PubMed:16301797 ]
Beardmore J, Rugg G, Exley C: A systems biology approach to the blood-aluminium problem: the application and testing of a computational model. J Inorg Biochem. 2007 Sep;101(9):1187-91. Epub 2007 Jun 12. [PubMed:17629565 ]

Showing metabocard for Aluminum (HMDB0001247)

MOL for HMDB0001247 (Aluminum)

3D MOL for HMDB0001247 (Aluminum)

3D SDF for HMDB0001247 (Aluminum)

3D-SDF for HMDB0001247 (Aluminum)

PDB for HMDB0001247 (Aluminum)

3D PDB for HMDB0001247 (Aluminum)

SMILES for HMDB0001247 (Aluminum)

INCHI for HMDB0001247 (Aluminum)

Structure for HMDB0001247 (Aluminum)

3D Structure for HMDB0001247 (Aluminum)

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

Enzymes

References

References