Hmdb loader

Showing metabocard for Aluminium hydroxide (HMDB0303413)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 01:42:55 UTC
Update Date2021-09-24 01:42:55 UTC
HMDB IDHMDB0303413
Secondary Accession NumbersNone
Metabolite Identification
Common NameAluminium hydroxide
DescriptionIt is used in foods as a buffer, neutralising agent or firming agent. Aluminium hydroxide is an intermediate product in the Bayer process. In this process, bauxite is dissolved in hot sodium hydroxide solution, and insolubilities are filtered off. On cooling, aluminium hydroxide precipitates. The aluminium hydroxide is further calcined to give alumina, which may be smelted in the Hall-Héroult process in order to produce aluminium.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303413 (Aluminium hydroxide)


  Mrv0541 02241216312D          

  4  0  0  0  0  0            999 V2000
  -98.4898    2.5253    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
   98.4898   -2.5253    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   47.9823   -2.5253    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5253   -2.5253    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  4   1   3   2  -1   3  -1   4  -1
M  END
Download

3D MOL for HMDB0303413 (Aluminium hydroxide)

HMDB0303413
     RDKit          3D
Aluminium hydroxide
  7  3  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Al  0  0  0  0  0 15  0  0  0  0  0  0
    0.4913    0.0000    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.4907    0.0000    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.4949    0.0000    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.4913    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
M  CHG  4   1   3   2  -1   3  -1   4  -1
M  END
Download

3D SDF for HMDB0303413 (Aluminium hydroxide)


  Mrv0541 02241216312D          

  4  0  0  0  0  0            999 V2000
  -98.4898    2.5253    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
   98.4898   -2.5253    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   47.9823   -2.5253    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5253   -2.5253    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  4   1   3   2  -1   3  -1   4  -1
M  END
> <DATABASE_ID>
HMDB0303413

> <DATABASE_NAME>
hmdb

> <SMILES>
[OH-].[OH-].[OH-].[Al+3]

> <INCHI_IDENTIFIER>
InChI=1S/Al.3H2O/h;3*1H2/q+3;;;/p-3

> <INCHI_KEY>
WNROFYMDJYEPJX-UHFFFAOYSA-K

> <FORMULA>
AlH3O3

> <MOLECULAR_WEIGHT>
78.0036

> <EXACT_MASS>
77.989757403

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion trihydroxide

> <JCHEM_LOGP>
1.4499999999999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.7

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7999999999999998

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion trihydroxide

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303413 (Aluminium hydroxide)

HMDB0303413
     RDKit          3D
Aluminium hydroxide
  7  3  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Al  0  0  0  0  0 15  0  0  0  0  0  0
    0.4913    0.0000    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.4907    0.0000    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.4949    0.0000    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.4913    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
M  CHG  4   1   3   2  -1   3  -1   4  -1
M  END
Download

PDB for HMDB0303413 (Aluminium hydroxide)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Al   UNK     0    -183.848   4.714   0.000  0.00  0.00          Al+3
HETATM    2  O   UNK     0     183.848  -4.714   0.000  0.00  0.00           O-1
HETATM    3  O   UNK     0      89.567  -4.714   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0      -4.714  -4.714   0.000  0.00  0.00           O-1
MASTER        0    0    0    0    0    0    0    0    4    0    0    0
END
Download

3D PDB for HMDB0303413 (Aluminium hydroxide)

COMPND    HMDB0303413
HETATM    1 AL1  UNL     1       0.000   0.000   0.000  1.00  0.00          AL3+
HETATM    2  O1  UNL     1       0.491   0.000   0.000  1.00  0.00           O1-
HETATM    3  O2  UNL     1       0.491   0.000   0.000  1.00  0.00           O1-
HETATM    4  O3  UNL     1       0.495   0.000   0.000  1.00  0.00           O1-
HETATM    5  H1  UNL     1      -0.491   0.000   0.000  1.00  0.00           H  
HETATM    6  H2  UNL     1      -0.491   0.000   0.000  1.00  0.00           H  
HETATM    7  H3  UNL     1      -0.495   0.000   0.000  1.00  0.00           H  
CONECT    2    5
CONECT    3    6
CONECT    4    7
END
Download

SMILES for HMDB0303413 (Aluminium hydroxide)

[OH-].[OH-].[OH-].[Al+3]
Download

INCHI for HMDB0303413 (Aluminium hydroxide)

InChI=1S/Al.3H2O/h;3*1H2/q+3;;;/p-3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Al(OH)3ChEBI
AluminiumhydroxidChEBI
Aluminum hydroxide, driedKegg
Dried aluminum hydroxide gelKegg
ALterna gelKegg
DialumeKegg
Aluminum hydroxideChEBI
Algeldrate chefaro brandMeSH
AlhydrogelMeSH
AmphojelMeSH
Axcan brand OF algeldrateMeSH
BrasivilMeSH
NephroxMeSH
Roques brand OF algeldrateMeSH
SmithKline beecham brand OF algeldrateMeSH
AlgeldrateMeSH
Algeldrate axcan brandMeSH
Algeldrate roques brandMeSH
Algeldrate whitehall brandMeSH
Algeldrate wyeth brandMeSH
PepsamerMeSH
Stiefel brand OF algeldrateMeSH
Algeldrate atlas brandMeSH
Atlas brand OF algeldrateMeSH
chefaro Brand OF algeldrateMeSH
Hydrated aluminaMeSH
Hydroxide, aluminumMeSH
Rhône poulenc rorer brand OF algeldrateMeSH
RocgelMeSH
Wyeth brand OF algeldrateMeSH
AldroxMeSH
Algeldrate stiefel brandMeSH
AlugelMeSH
Alumina, hydratedMeSH
BasalgelMeSH
Rhône-poulenc rorer brand OF algeldrateMeSH
Sanofi winthrop brand OF algeldrateMeSH
Whitehall brand OF algeldrateMeSH
Dried aluminum hydroxide gel fine granulesKEGG
Chemical FormulaAlH3O3
Average Molecular Weight78.0036
Monoisotopic Molecular Weight77.989757403
IUPAC Namealuminium(3+) ion trihydroxide
Traditional Namealuminium(3+) ion trihydroxide
CAS Registry NumberNot Available
SMILES
[OH-].[OH-].[OH-].[Al+3]
InChI Identifier
InChI=1S/Al.3H2O/h;3*1H2/q+3;;;/p-3
InChI KeyWNROFYMDJYEPJX-UHFFFAOYSA-K
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as post-transition metal hydroxides. These are inorganic compounds in which the largest oxoanion is hydroxide, and in which the heaviest atom not in an oxoanion is a post-transition metal.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassPost-transition metal oxoanionic compounds
Sub ClassPost-transition metal hydroxides
Direct ParentPost-transition metal hydroxides
Alternative Parents
Substituents
  • Post-transition metal hydroxide
  • Inorganic post-transition metal salt
  • Inorganic hydride
  • Inorganic oxide
  • Inorganic salt
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.45ChemAxon
pKa (Strongest Acidic)15.7ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+143.9932859911
AllCCS[M+H-H2O]+139.69432859911
AllCCS[M+Na]+149.17232859911
AllCCS[M+NH4]+148.0132859911
AllCCS[M-H]-339.18432859911
AllCCS[M+Na-2H]-351.41432859911
AllCCS[M+HCOO]-364.72332859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aluminium hydroxide 10V, Positive-QTOFsplash10-001i-9000000000-3146d15da260936055632017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aluminium hydroxide 20V, Positive-QTOFsplash10-001i-9000000000-3146d15da260936055632017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aluminium hydroxide 40V, Positive-QTOFsplash10-001i-9000000000-3146d15da260936055632017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aluminium hydroxide 10V, Negative-QTOFsplash10-001i-9000000000-de37575f12031f9841bf2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aluminium hydroxide 20V, Negative-QTOFsplash10-001i-9000000000-de37575f12031f9841bf2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aluminium hydroxide 40V, Negative-QTOFsplash10-001i-9000000000-de37575f12031f9841bf2017-07-26Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB06723
Phenol Explorer Compound IDNot Available
FooDB IDFDB013295
KNApSAcK IDNot Available
Chemspider ID8351587
KEGG Compound IDC13391
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAluminum_Hydroxide
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID33130
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1218841
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available