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Record Information
Version3.6
Creation Date2012-09-06 15:16:52 UTC
Update Date2016-02-11 01:32:59 UTC
HMDB IDHMDB15457
Secondary Accession NumbersNone
Metabolite Identification
Common NameDihydroxyaluminium
DescriptionAluminium monostearate is an organic compound which is a salt of stearic acid and aluminium. It has the molecular formula Al(OH)2C18H35O2. It is also referred to as dihydroxyaluminium or dihydroxy(stearato)aluminium. It is used to form gels in the packaging of pharmaceuticals, and in the preparation of colors for cosmetics. It is usually safe in commercial products, but aluminium may accumulate in the body.
Structure
Thumb
Synonyms
ValueSource
Alumanyl 2-aminoacetate dihydrateHMDB
Dihydroxyaluminum aminoacetateHMDB
Chemical FormulaC2H8AlNO4
Average Molecular Weight137.0708
Monoisotopic Molecular Weight137.02687119
IUPAC Name[(2-aminoacetyl)oxy]alumanylidene dihydrate
Traditional Name[(2-aminoacetyl)oxy]alumanylidene dihydrate
CAS Registry Number13682-92-3
SMILES
O.O.NCC(=O)O[Al]
InChI Identifier
InChI=1S/C2H5NO2.Al.2H2O/c3-1-2(4)5;;;/h1,3H2,(H,4,5);;2*1H2/q;+1;;/p-1
InChI KeyInChIKey=RBNPZEHAODHBPZ-UHFFFAOYSA-M
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Organic metal salt
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Drug
BiofunctionNot Available
Application
  • Pharmaceutical
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-1.85YOKEL,RA & MCNAMARA,PJ (1988)
Predicted Properties
PropertyValueSource
logP0.49ChemAxon
pKa (Strongest Basic)7.19ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity15.08 m3·mol-1ChemAxon
Polarizability8.34 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
Biofluid Locations
  • Blood
  • Urine
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01375
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01375
  • Not Applicable
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01375
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID17615602
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAluminium_monostearate
NuGOwiki LinkHMDB15457
Metagene LinkHMDB15457
METLIN IDNot Available
PubChem Compound18502861
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

General function:
Involved in voltage-gated anion channel activity
Specific function:
Forms a channel through the mitochondrial outer membrane and also the plasma membrane. The channel at the outer mitochondrial membrane allows diffusion of small hydrophilic molecules; in the plasma membrane it is involved in cell volume regulation and apoptosis. It adopts an open conformation at low or zero membrane potential and a closed conformation at potentials above 30-40 mV. The open state has a weak anion selectivity whereas the closed state is cation-selective. May participate in the formation of the permeability transition pore complex (PTPC) responsible for the release of mitochondrial products that triggers apoptosis
Gene Name:
VDAC1
Uniprot ID:
P21796
Molecular weight:
30772.4
References
  1. Zhang DW, Colombini M: Inhibition by aluminum hydroxide of the voltage-dependent closure of the mitochondrial channel, VDAC. Biochim Biophys Acta. 1989 Apr 25;991(1):68-78. [2469483 ]
  2. Zhang DW, Colombini M: Group IIIA-metal hydroxides indirectly neutralize the voltage sensor of the voltage-dependent mitochondrial channel, VDAC, by interacting with a dynamic binding site. Biochim Biophys Acta. 1990 Jun 27;1025(2):127-34. [1694685 ]
General function:
Involved in calcium ion binding
Specific function:
Troponin is the central regulatory protein of striated muscle contraction. Tn consists of three components:Tn-I which is the inhibitor of actomyosin ATPase, Tn-T which contains the binding site for tropomyosin and Tn-C. The binding of calcium to Tn-C abolishes the inhibitory action of Tn on actin filaments
Gene Name:
TNNC1
Uniprot ID:
P63316
Molecular weight:
18402.4
References
  1. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [11752352 ]