NP-MRD: Showing NP-Card for Kalinite (NP0334837)

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Record Information

Version

2.0

Created at

2024-09-10 22:42:34 UTC

Updated at

2024-09-10 22:42:34 UTC

NP-MRD ID

NP0334837

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kalinite

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241205472D          

 24  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    0.8839   -5.7750    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    3.7125   -6.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7125   -5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5375   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3661   -6.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.3661   -5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3661   -4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.1911   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5411   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  2  0  0  0  0
M  CHG  6  13   3  14   1  15  -1  17  -1  20  -1  22  -1
M  END
> <DATABASE_ID>
NP0334837

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O.O.O.O.O.O.O.O.O.O.O.O.[Al+3].[K+].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/Al.K.2H2O4S.12H2O/c;;2*1-5(2,3)4;;;;;;;;;;;;/h;;2*(H2,1,2,3,4);12*1H2/q+3;+1;;;;;;;;;;;;;;/p-4

> <INCHI_KEY>
GNHOJBNSNUXZQA-UHFFFAOYSA-J

> <FORMULA>
AlH24KO20S2

> <MOLECULAR_WEIGHT>
474.388

> <EXACT_MASS>
473.97547989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.805291890677037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion potassium dodecahydrate disulfate

> <JCHEM_LOGP>
-0.8415520233333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8964254257138706

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.034349054191991

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
11.5274

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion potassium dodecahydrate disulfate

> <JCHEM_VEBER_RULE>
0

$$$$

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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       4.180   0.000   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       8.360   0.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      12.540   0.000   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.180  -3.080   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       8.360  -3.080   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      12.540  -3.080   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000  -6.160   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.180  -6.160   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       8.360  -6.160   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.540  -6.160   0.000  0.00  0.00           O+0
HETATM   13 Al   UNK     0       0.000 -10.780   0.000  0.00  0.00          Al+3
HETATM   14  K   UNK     0       1.650 -10.780   0.000  0.00  0.00           K+1
HETATM   15  O   UNK     0       6.930 -12.320   0.000  0.00  0.00           O-1
HETATM   16  S   UNK     0       6.930 -10.780   0.000  0.00  0.00           S+0
HETATM   17  O   UNK     0       6.930  -9.240   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0       8.470 -10.780   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.390 -10.780   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      13.750 -12.320   0.000  0.00  0.00           O-1
HETATM   21  S   UNK     0      13.750 -10.780   0.000  0.00  0.00           S+0
HETATM   22  O   UNK     0      13.750  -9.240   0.000  0.00  0.00           O-1
HETATM   23  O   UNK     0      15.290 -10.780   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.210 -10.780   0.000  0.00  0.00           O+0
CONECT   15   16                                                            
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20   21                                                            
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   16    0
END

View in JSmol

Synonyms

Value	Source
AlK(so4)2.12H2O	ChEBI
Aluminum potassium disulfate dodecahydrate	ChEBI
Aluminum potassium sulfate dodecahydrate	ChEBI
Potash alum dodecahydrate	ChEBI
Potassium alum dodecahydrate	ChEBI
Potassium aluminum disulfate dodecahydrate	ChEBI
Aluminum potassium sulfate hydrate	Kegg
Aluminum potassium sulfate	Kegg
Aluminum potassium disulfuric acid dodecahydric acid	Generator
Aluminum potassium disulphate dodecahydrate	Generator
Aluminum potassium disulphuric acid dodecahydric acid	Generator
Aluminum potassium sulfuric acid dodecahydric acid	Generator
Aluminum potassium sulphate dodecahydrate	Generator
Aluminum potassium sulphuric acid dodecahydric acid	Generator
Potash alum dodecahydric acid	Generator
Potassium alum dodecahydric acid	Generator
Potassium aluminum disulfuric acid dodecahydric acid	Generator
Potassium aluminum disulphate dodecahydrate	Generator
Potassium aluminum disulphuric acid dodecahydric acid	Generator
Aluminum potassium sulfuric acid hydric acid	Generator
Aluminum potassium sulphate hydrate	Generator
Aluminum potassium sulphuric acid hydric acid	Generator
Aluminum potassium sulfuric acid	Generator
Aluminum potassium sulphate	Generator
Aluminum potassium sulphuric acid	Generator
Aluminium potassium sulfate hydrate (1:1:2:12)	MeSH
Aluminum sulfate	MeSH
Alum, potassium	MeSH
Alum	MeSH
Aluminium potassium sulfate 12-hydrate	MeSH
Aluminum hydrogen sulfate	MeSH
Potassium alum	MeSH
Potassium aluminum sulfate	MeSH

Chemical Formula

AlH₂₄KO₂₀S₂

Average Mass

474.3880 Da

Monoisotopic Mass

473.97548 Da

IUPAC Name

aluminium(3+) ion potassium dodecahydrate disulfate

Traditional Name

aluminium(3+) ion potassium dodecahydrate disulfate

CAS Registry Number

Not Available

SMILES

O.O.O.O.O.O.O.O.O.O.O.O.[Al+3].[K+].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O

InChI Identifier

InChI=1S/Al.K.2H2O4S.12H2O/c;;2*1-5(2,3)4;;;;;;;;;;;;/h;;2*(H2,1,2,3,4);12*1H2/q+3;+1;;;;;;;;;;;;;;/p-4

InChI Key

GNHOJBNSNUXZQA-UHFFFAOYSA-J

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of inorganic compounds known as post-transition metal sulfates. These are inorganic compounds in which the largest oxoanion is sulfate, and in which the heaviest atom not in an oxoanion is a post-transition metal.

Kingdom

Inorganic compounds

Super Class

Mixed metal/non-metal compounds

Class

Post-transition metal oxoanionic compounds

Sub Class

Post-transition metal sulfates

Direct Parent

Post-transition metal sulfates

Alternative Parents

Substituents

Post-transition metal sulfate
Inorganic post-transition metal salt
Inorganic oxide
Inorganic salt

Molecular Framework

Not Available

External Descriptors

potassium salt (CHEBI:86465 )
hydrate (CHEBI:86465 )
metal sulfate (CHEBI:86465 )
aluminium salt (CHEBI:86465 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.84	ChemAxon
pKa (Strongest Acidic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	80.26 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	11.53 m³·mol⁻¹	ChemAxon
Polarizability	5.81 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB016089

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Potassium_alum

METLIN ID

Not Available

PubChem Compound

62667

PDB ID

Not Available

ChEBI ID

86465

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Kalinite (NP0334837)

MOL for NP0334837 (Kalinite)

3D MOL for NP0334837 (Kalinite)

3D SDF for NP0334837 (Kalinite)

3D-SDF for NP0334837 (Kalinite)

PDB for NP0334837 (Kalinite)

3D PDB for NP0334837 (Kalinite)

SMILES for NP0334837 (Kalinite)

INCHI for NP0334837 (Kalinite)

Structure for NP0334837 (Kalinite)

3D Structure for NP0334837 (Kalinite)