Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 02:58:43 UTC

Update Date

2021-09-24 02:58:43 UTC

HMDB ID

HMDB0303578

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kalinite

Description

potassium aluminium sulfate dodecahydrate, also known as aluminum potassium sulfate or aluminum potassium sulfuric acid hydric acid, 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. Based on a literature review a small amount of articles have been published on potassium aluminium sulfate dodecahydrate.

Structure

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

HMDB0303578
     RDKit          3D
Kalinite
 48 32  0  0  0  0  0  0  0  0999 V2000
   -0.0016    0.3858   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026    0.3880   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    0.3645   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    0.4026   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049    0.3901   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    0.3917   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055    0.3934   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067    0.3621   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    0.3881   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057    0.3943   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064    0.3720   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    0.3736   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787   -1.1631   -0.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   -0.0588    0.0038 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.0078   -0.4941    1.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328    0.4706   -0.3809 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0479    1.2455   -0.1692 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0990   -0.9286   -1.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -0.0309    0.0095 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.1950   -0.8852    1.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    0.8567    0.1063 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.3190    0.9880   -0.1555 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Al  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 K   0  0  0  0  0 15  0  0  0  0  0  0
    0.7957   -0.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -0.1934   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912   -0.1950   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938   -0.1930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -0.1827   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234   -0.1818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919   -0.2009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906   -0.2017   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940   -0.1969   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   -0.1932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980   -0.1944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -0.1973   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017   -0.1947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -0.1987   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   -0.1789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239   -0.1833   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980   -0.1922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -0.1959   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956   -0.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900   -0.1992   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -0.1882   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173   -0.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228   -0.1850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -0.1886   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 18 19  2  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
M  CHG  6  16  -1  17  -1  21  -1  22  -1  23   3  24   1
M  END


  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>
HMDB0303578

> <DATABASE_NAME>
hmdb

> <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

$$$$

HMDB0303578
     RDKit          3D
Kalinite
 48 32  0  0  0  0  0  0  0  0999 V2000
   -0.0016    0.3858   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026    0.3880   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    0.3645   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    0.4026   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049    0.3901   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    0.3917   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055    0.3934   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067    0.3621   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    0.3881   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057    0.3943   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064    0.3720   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    0.3736   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787   -1.1631   -0.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   -0.0588    0.0038 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.0078   -0.4941    1.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328    0.4706   -0.3809 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0479    1.2455   -0.1692 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0990   -0.9286   -1.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -0.0309    0.0095 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.1950   -0.8852    1.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    0.8567    0.1063 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.3190    0.9880   -0.1555 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Al  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 K   0  0  0  0  0 15  0  0  0  0  0  0
    0.7957   -0.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -0.1934   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912   -0.1950   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938   -0.1930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -0.1827   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234   -0.1818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919   -0.2009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906   -0.2017   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940   -0.1969   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   -0.1932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980   -0.1944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -0.1973   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017   -0.1947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -0.1987   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   -0.1789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239   -0.1833   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980   -0.1922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -0.1959   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956   -0.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900   -0.1992   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -0.1882   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173   -0.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228   -0.1850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -0.1886   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 18 19  2  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
M  CHG  6  16  -1  17  -1  21  -1  22  -1  23   3  24   1
M  END

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

COMPND    HMDB0303578
HETATM    1  O1  UNL     1      -0.002   0.386  -0.000  1.00  0.00           O  
HETATM    2  O2  UNL     1      -0.003   0.388  -0.000  1.00  0.00           O  
HETATM    3  O3  UNL     1      -0.001   0.364  -0.000  1.00  0.00           O  
HETATM    4  O4  UNL     1      -0.001   0.403  -0.000  1.00  0.00           O  
HETATM    5  O5  UNL     1      -0.005   0.390  -0.000  1.00  0.00           O  
HETATM    6  O6  UNL     1      -0.004   0.392  -0.000  1.00  0.00           O  
HETATM    7  O7  UNL     1      -0.005   0.393  -0.000  1.00  0.00           O  
HETATM    8  O8  UNL     1      -0.007   0.362  -0.000  1.00  0.00           O  
HETATM    9  O9  UNL     1      -0.005   0.388  -0.000  1.00  0.00           O  
HETATM   10  O10 UNL     1      -0.006   0.394  -0.000  1.00  0.00           O  
HETATM   11  O11 UNL     1      -0.006   0.372  -0.000  1.00  0.00           O  
HETATM   12  O12 UNL     1      -0.005   0.374  -0.000  1.00  0.00           O  
HETATM   13  O13 UNL     1      -0.479  -1.163  -0.881  1.00  0.00           O  
HETATM   14  S1  UNL     1       0.002  -0.059   0.004  1.00  0.00           S  
HETATM   15  O14 UNL     1      -0.008  -0.494   1.428  1.00  0.00           O  
HETATM   16  O15 UNL     1       1.533   0.471  -0.381  1.00  0.00           O1-
HETATM   17  O16 UNL     1      -1.048   1.245  -0.169  1.00  0.00           O1-
HETATM   18  O17 UNL     1       0.099  -0.929  -1.179  1.00  0.00           O  
HETATM   19  S2  UNL     1       0.000  -0.031   0.010  1.00  0.00           S  
HETATM   20  O18 UNL     1      -0.195  -0.885   1.219  1.00  0.00           O  
HETATM   21  O19 UNL     1       1.415   0.857   0.106  1.00  0.00           O1-
HETATM   22  O20 UNL     1      -1.319   0.988  -0.156  1.00  0.00           O1-
HETATM   23 AL1  UNL     1       0.000   0.000   0.000  1.00  0.00          AL3+
HETATM   24  K1  UNL     1       0.000   0.000   0.000  1.00  0.00           K1+
HETATM   25  H1  UNL     1       0.796  -0.192   0.000  1.00  0.00           H  
HETATM   26  H2  UNL     1      -0.794  -0.193  -0.000  1.00  0.00           H  
HETATM   27  H3  UNL     1      -0.791  -0.195  -0.000  1.00  0.00           H  
HETATM   28  H4  UNL     1       0.794  -0.193   0.000  1.00  0.00           H  
HETATM   29  H5  UNL     1      -0.822  -0.183  -0.000  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.823  -0.182   0.000  1.00  0.00           H  
HETATM   31  H7  UNL     1       0.792  -0.201   0.000  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.791  -0.202  -0.000  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.794  -0.197  -0.000  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.799  -0.193   0.000  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.798  -0.194   0.000  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.794  -0.197  -0.000  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.802  -0.195   0.000  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.796  -0.199  -0.000  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.831  -0.179   0.000  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.824  -0.183  -0.000  1.00  0.00           H  
HETATM   41  H17 UNL     1       0.798  -0.192   0.000  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.793  -0.196  -0.000  1.00  0.00           H  
HETATM   43  H19 UNL     1       0.796  -0.195   0.000  1.00  0.00           H  
HETATM   44  H20 UNL     1      -0.790  -0.199  -0.000  1.00  0.00           H  
HETATM   45  H21 UNL     1      -0.811  -0.188  -0.000  1.00  0.00           H  
HETATM   46  H22 UNL     1       0.817  -0.184   0.000  1.00  0.00           H  
HETATM   47  H23 UNL     1       0.823  -0.185   0.000  1.00  0.00           H  
HETATM   48  H24 UNL     1      -0.817  -0.189  -0.000  1.00  0.00           H  
CONECT    1   25   26
CONECT    2   27   28
CONECT    3   29   30
CONECT    4   31   32
CONECT    5   33   34
CONECT    6   35   36
CONECT    7   37   38
CONECT    8   39   40
CONECT    9   41   42
CONECT   10   43   44
CONECT   11   45   46
CONECT   12   47   48
CONECT   13   14   14
CONECT   14   15   15   16   17
CONECT   18   19   19
CONECT   19   20   20   21   22
END

HMDB0303578
     RDKit          3D
Kalinite
 48 32  0  0  0  0  0  0  0  0999 V2000
   -0.0016    0.3858   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026    0.3880   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    0.3645   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    0.4026   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049    0.3901   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    0.3917   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055    0.3934   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067    0.3621   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    0.3881   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057    0.3943   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064    0.3720   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    0.3736   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787   -1.1631   -0.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   -0.0588    0.0038 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.0078   -0.4941    1.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328    0.4706   -0.3809 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0479    1.2455   -0.1692 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0990   -0.9286   -1.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -0.0309    0.0095 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.1950   -0.8852    1.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    0.8567    0.1063 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.3190    0.9880   -0.1555 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Al  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 K   0  0  0  0  0 15  0  0  0  0  0  0
    0.7957   -0.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -0.1934   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912   -0.1950   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938   -0.1930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -0.1827   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234   -0.1818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919   -0.2009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906   -0.2017   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940   -0.1969   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   -0.1932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980   -0.1944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -0.1973   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017   -0.1947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -0.1987   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   -0.1789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239   -0.1833   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980   -0.1922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -0.1959   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956   -0.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900   -0.1992   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -0.1882   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173   -0.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228   -0.1850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -0.1886   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 18 19  2  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
M  CHG  6  16  -1  17  -1  21  -1  22  -1  23   3  24   1
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

AlH₂₄KO₂₀S₂

Average Molecular Weight

474.388

Monoisotopic Molecular Weight

473.97547989

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

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 )

Ontology

Not Available

Exogenous (HMDB: HMDB0303578)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	205.611	32859911
AllCCS	[M+H-H2O]+	203.346	32859911
AllCCS	[M+Na]+	208.287	32859911
AllCCS	[M+NH4]+	207.693	32859911
AllCCS	[M-H]-	187.821	32859911
AllCCS	[M+Na-2H]-	191.962	32859911
AllCCS	[M+HCOO]-	196.538	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016089

KNApSAcK ID

Not Available

Chemspider ID

56418

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

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1218941

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Kalinite (HMDB0303578)

MOL for HMDB0303578 (Kalinite)

3D MOL for HMDB0303578 (Kalinite)

3D SDF for HMDB0303578 (Kalinite)

3D-SDF for HMDB0303578 (Kalinite)

PDB for HMDB0303578 (Kalinite)

3D PDB for HMDB0303578 (Kalinite)

SMILES for HMDB0303578 (Kalinite)

INCHI for HMDB0303578 (Kalinite)

Structure for HMDB0303578 (Kalinite)

3D Structure for HMDB0303578 (Kalinite)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices