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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 02:47:42 UTC

Update Date

2021-09-24 02:47:42 UTC

HMDB ID

HMDB0303557

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Palygorskite

Description

dialumane tetradecahydrate dimagnesium tetrasilane hydroxide 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. Based on a literature review very few articles have been published on dialumane tetradecahydrate dimagnesium tetrasilane hydroxide.

Structure

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

HMDB0303557
     RDKit          3D
Palygorskite
 68 45  0  0  0  0  0  0  0  0999 V2000
   -0.0013    0.3729   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    0.3926   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030    0.3806   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017    0.3984   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063    0.3590   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044    0.3913   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080    0.3659   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063    0.3788   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.3608   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019    0.3715   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    0.3683   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    0.3723   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063    0.3622   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    0.3711   -0.0000 O   0  0  0  0  0  0  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 Al  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Mg  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Mg  0  0  0  0  0 15  0  0  0  0  0  0
    0.4939    0.0000    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0054   -0.0009   -0.0139 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -0.0052    0.0012   -0.0034 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -0.0005   -0.0112   -0.0165 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -0.0019    0.0006   -0.0084 Si  0  0  0  0  0  4  0  0  0  0  0  0
    0.8271   -0.1860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258   -0.1869   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043   -0.1953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -0.1973   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -0.1914   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137   -0.1892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976   -0.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   -0.1998   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315   -0.1775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252   -0.1815   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7989   -0.1941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7945   -0.1972   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277   -0.1803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -0.1856   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063   -0.1916   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126   -0.1872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -0.1807   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234   -0.1801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -0.1864   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151   -0.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128   -0.1845   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -0.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -0.1858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148   -0.1866   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305   -0.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241   -0.1832   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222   -0.1854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219   -0.1856   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071   -0.2855    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915    1.2733   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580    0.1192   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648   -1.1061   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    0.5548    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318   -0.5719   -0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003   -1.0351    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    1.0510   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206   -0.6208    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154    0.5586   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206    1.0657    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149   -0.9923   -0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2199    1.2051   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -1.1626   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -0.2789    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129    0.2358    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
M  CHG  1  19  -1
M  END


  Mrv1533007131513522D          

 23  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    1.8857    0.0000    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    0.0000    0.0000 Mg  0  0  0  0  0  0  0  0  0  0  0  0
    5.6571    0.0000    0.0000 Mg  0  0  0  0  0  0  0  0  0  0  0  0
    8.0143    0.0000    0.0000 O   0  5  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
    2.3571   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4286   -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
    2.3571   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4286   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5464   -4.9500    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -6.6000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -6.6000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
M  CHG  1   5  -1
M  END
> <DATABASE_ID>
HMDB0303557

> <DATABASE_NAME>
hmdb

> <SMILES>
O.O.O.O.O.O.O.O.O.O.O.O.O.O.[OH-].[Mg].[Mg].[Al].[Al].[SiH4].[SiH4].[SiH4].[SiH4]

> <INCHI_IDENTIFIER>
InChI=1S/2Al.2Mg.15H2O.4H4Si/h;;;;15*1H2;4*1H4/p-1

> <INCHI_KEY>
NZGMGOQZZYLMJW-UHFFFAOYSA-M

> <FORMULA>
Al2H45Mg2O15Si4

> <MOLECULAR_WEIGHT>
500.259

> <EXACT_MASS>
499.1172609

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dialumane tetradecahydrate dimagnesium tetrasilane hydroxide

> <JCHEM_LOGP>
1.4499999999999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
0.0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
dialumane tetradecahydrate dimagnesium tetrasilane hydroxide

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0303557
     RDKit          3D
Palygorskite
 68 45  0  0  0  0  0  0  0  0999 V2000
   -0.0013    0.3729   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    0.3926   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030    0.3806   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017    0.3984   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063    0.3590   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044    0.3913   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080    0.3659   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063    0.3788   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.3608   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019    0.3715   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    0.3683   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    0.3723   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063    0.3622   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    0.3711   -0.0000 O   0  0  0  0  0  0  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 Al  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Mg  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Mg  0  0  0  0  0 15  0  0  0  0  0  0
    0.4939    0.0000    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0054   -0.0009   -0.0139 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -0.0052    0.0012   -0.0034 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -0.0005   -0.0112   -0.0165 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -0.0019    0.0006   -0.0084 Si  0  0  0  0  0  4  0  0  0  0  0  0
    0.8271   -0.1860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258   -0.1869   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043   -0.1953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -0.1973   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -0.1914   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137   -0.1892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976   -0.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   -0.1998   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315   -0.1775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252   -0.1815   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7989   -0.1941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7945   -0.1972   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277   -0.1803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -0.1856   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063   -0.1916   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126   -0.1872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -0.1807   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234   -0.1801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -0.1864   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151   -0.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128   -0.1845   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -0.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -0.1858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148   -0.1866   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305   -0.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241   -0.1832   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222   -0.1854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219   -0.1856   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071   -0.2855    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915    1.2733   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580    0.1192   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648   -1.1061   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    0.5548    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318   -0.5719   -0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003   -1.0351    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    1.0510   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206   -0.6208    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154    0.5586   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206    1.0657    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149   -0.9923   -0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2199    1.2051   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -1.1626   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -0.2789    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129    0.2358    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
M  CHG  1  19  -1
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1 Al   UNK     0       0.000   0.000   0.000  0.00  0.00          Al+0
HETATM    2 Al   UNK     0       3.520   0.000   0.000  0.00  0.00          Al+0
HETATM    3 Mg   UNK     0       7.040   0.000   0.000  0.00  0.00          Mg+0
HETATM    4 Mg   UNK     0      10.560   0.000   0.000  0.00  0.00          Mg+0
HETATM    5  O   UNK     0      14.960   0.000   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.400  -3.080   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       8.800  -3.080   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      13.200  -3.080   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      17.600  -3.080   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000  -6.160   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.400  -6.160   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.800  -6.160   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      13.200  -6.160   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      17.600  -6.160   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.400  -9.240   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.800  -9.240   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      13.200  -9.240   0.000  0.00  0.00           O+0
HETATM   20 Si   UNK     0      17.820  -9.240   0.000  0.00  0.00          Si+0
HETATM   21 Si   UNK     0       0.000 -12.320   0.000  0.00  0.00          Si+0
HETATM   22 Si   UNK     0       4.620 -12.320   0.000  0.00  0.00          Si+0
HETATM   23 Si   UNK     0       9.240 -12.320   0.000  0.00  0.00          Si+0
MASTER        0    0    0    0    0    0    0    0   23    0    0    0
END

COMPND    HMDB0303557
HETATM    1  O1  UNL     1      -0.001   0.373  -0.000  1.00  0.00           O  
HETATM    2  O2  UNL     1      -0.003   0.393  -0.000  1.00  0.00           O  
HETATM    3  O3  UNL     1      -0.003   0.381  -0.000  1.00  0.00           O  
HETATM    4  O4  UNL     1      -0.002   0.398  -0.000  1.00  0.00           O  
HETATM    5  O5  UNL     1      -0.006   0.359  -0.000  1.00  0.00           O  
HETATM    6  O6  UNL     1      -0.004   0.391  -0.000  1.00  0.00           O  
HETATM    7  O7  UNL     1      -0.008   0.366  -0.000  1.00  0.00           O  
HETATM    8  O8  UNL     1      -0.006   0.379  -0.000  1.00  0.00           O  
HETATM    9  O9  UNL     1      -0.001   0.361  -0.000  1.00  0.00           O  
HETATM   10  O10 UNL     1      -0.002   0.371  -0.000  1.00  0.00           O  
HETATM   11  O11 UNL     1      -0.001   0.368  -0.000  1.00  0.00           O  
HETATM   12  O12 UNL     1      -0.001   0.372  -0.000  1.00  0.00           O  
HETATM   13  O13 UNL     1      -0.006   0.362  -0.000  1.00  0.00           O  
HETATM   14  O14 UNL     1      -0.000   0.371  -0.000  1.00  0.00           O  
HETATM   15 AL1  UNL     1       0.000   0.000   0.000  1.00  0.00          AL  
HETATM   16 AL2  UNL     1       0.000   0.000   0.000  1.00  0.00          AL  
HETATM   17 MG1  UNL     1       0.000   0.000   0.000  1.00  0.00          MG  
HETATM   18 MG2  UNL     1       0.000   0.000   0.000  1.00  0.00          MG  
HETATM   19  O15 UNL     1       0.494   0.000   0.000  1.00  0.00           O1-
HETATM   20 SI1  UNL     1       0.005  -0.001  -0.014  1.00  0.00          SI  
HETATM   21 SI2  UNL     1      -0.005   0.001  -0.003  1.00  0.00          SI  
HETATM   22 SI3  UNL     1      -0.000  -0.011  -0.016  1.00  0.00          SI  
HETATM   23 SI4  UNL     1      -0.002   0.001  -0.008  1.00  0.00          SI  
HETATM   24  H1  UNL     1       0.827  -0.186   0.000  1.00  0.00           H  
HETATM   25  H2  UNL     1      -0.826  -0.187  -0.000  1.00  0.00           H  
HETATM   26  H3  UNL     1       0.804  -0.195   0.000  1.00  0.00           H  
HETATM   27  H4  UNL     1      -0.802  -0.197  -0.000  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.811  -0.191  -0.000  1.00  0.00           H  
HETATM   29  H6  UNL     1       0.814  -0.189   0.000  1.00  0.00           H  
HETATM   30  H7  UNL     1       0.798  -0.199   0.000  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.796  -0.200  -0.000  1.00  0.00           H  
HETATM   32  H9  UNL     1       0.831  -0.177   0.000  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.825  -0.182  -0.000  1.00  0.00           H  
HETATM   34  H11 UNL     1       0.799  -0.194   0.000  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.795  -0.197  -0.000  1.00  0.00           H  
HETATM   36  H13 UNL     1       0.828  -0.180   0.000  1.00  0.00           H  
HETATM   37  H14 UNL     1      -0.820  -0.186  -0.000  1.00  0.00           H  
HETATM   38  H15 UNL     1      -0.806  -0.192  -0.000  1.00  0.00           H  
HETATM   39  H16 UNL     1       0.813  -0.187   0.000  1.00  0.00           H  
HETATM   40  H17 UNL     1      -0.823  -0.181  -0.000  1.00  0.00           H  
HETATM   41  H18 UNL     1       0.823  -0.180   0.000  1.00  0.00           H  
HETATM   42  H19 UNL     1      -0.813  -0.186  -0.000  1.00  0.00           H  
HETATM   43  H20 UNL     1       0.815  -0.185   0.000  1.00  0.00           H  
HETATM   44  H21 UNL     1      -0.813  -0.185  -0.000  1.00  0.00           H  
HETATM   45  H22 UNL     1       0.814  -0.184   0.000  1.00  0.00           H  
HETATM   46  H23 UNL     1       0.816  -0.186   0.000  1.00  0.00           H  
HETATM   47  H24 UNL     1      -0.815  -0.187  -0.000  1.00  0.00           H  
HETATM   48  H25 UNL     1       0.830  -0.179   0.000  1.00  0.00           H  
HETATM   49  H26 UNL     1      -0.824  -0.183  -0.000  1.00  0.00           H  
HETATM   50  H27 UNL     1       0.822  -0.185   0.000  1.00  0.00           H  
HETATM   51  H28 UNL     1      -0.822  -0.186  -0.000  1.00  0.00           H  
HETATM   52  H29 UNL     1      -0.494   0.000   0.000  1.00  0.00           H  
HETATM   53  H30 UNL     1      -0.407  -0.285   1.375  1.00  0.00           H  
HETATM   54  H31 UNL     1      -0.592   1.273  -0.403  1.00  0.00           H  
HETATM   55  H32 UNL     1       1.458   0.119  -0.099  1.00  0.00           H  
HETATM   56  H33 UNL     1      -0.465  -1.106  -0.860  1.00  0.00           H  
HETATM   57  H34 UNL     1       0.805   0.555   1.092  1.00  0.00           H  
HETATM   58  H35 UNL     1       0.932  -0.572  -0.980  1.00  0.00           H  
HETATM   59  H36 UNL     1      -0.900  -1.035   0.509  1.00  0.00           H  
HETATM   60  H37 UNL     1      -0.832   1.051  -0.617  1.00  0.00           H  
HETATM   61  H38 UNL     1       0.821  -0.621   1.043  1.00  0.00           H  
HETATM   62  H39 UNL     1       0.915   0.559  -1.002  1.00  0.00           H  
HETATM   63  H40 UNL     1      -0.821   1.066   0.565  1.00  0.00           H  
HETATM   64  H41 UNL     1      -0.915  -0.992  -0.590  1.00  0.00           H  
HETATM   65  H42 UNL     1      -0.220   1.205  -0.821  1.00  0.00           H  
HETATM   66  H43 UNL     1      -0.688  -1.163  -0.568  1.00  0.00           H  
HETATM   67  H44 UNL     1       1.423  -0.279   0.064  1.00  0.00           H  
HETATM   68  H45 UNL     1      -0.513   0.236   1.334  1.00  0.00           H  
CONECT    1   24   25
CONECT    2   26   27
CONECT    3   28   29
CONECT    4   30   31
CONECT    5   32   33
CONECT    6   34   35
CONECT    7   36   37
CONECT    8   38   39
CONECT    9   40   41
CONECT   10   42   43
CONECT   11   44   45
CONECT   12   46   47
CONECT   13   48   49
CONECT   14   50   51
CONECT   19   52
CONECT   20   53   54   55   56
CONECT   21   57   58   59   60
CONECT   22   61   62   63   64
CONECT   23   65   66   67   68
END

HMDB0303557
     RDKit          3D
Palygorskite
 68 45  0  0  0  0  0  0  0  0999 V2000
   -0.0013    0.3729   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    0.3926   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030    0.3806   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017    0.3984   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063    0.3590   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044    0.3913   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080    0.3659   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063    0.3788   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.3608   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019    0.3715   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    0.3683   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    0.3723   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063    0.3622   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    0.3711   -0.0000 O   0  0  0  0  0  0  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 Al  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Mg  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Mg  0  0  0  0  0 15  0  0  0  0  0  0
    0.4939    0.0000    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0054   -0.0009   -0.0139 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -0.0052    0.0012   -0.0034 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -0.0005   -0.0112   -0.0165 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -0.0019    0.0006   -0.0084 Si  0  0  0  0  0  4  0  0  0  0  0  0
    0.8271   -0.1860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258   -0.1869   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043   -0.1953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -0.1973   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -0.1914   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137   -0.1892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976   -0.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   -0.1998   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315   -0.1775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252   -0.1815   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7989   -0.1941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7945   -0.1972   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277   -0.1803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -0.1856   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063   -0.1916   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126   -0.1872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -0.1807   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234   -0.1801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -0.1864   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151   -0.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128   -0.1845   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -0.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -0.1858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148   -0.1866   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305   -0.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241   -0.1832   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222   -0.1854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219   -0.1856   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071   -0.2855    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915    1.2733   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580    0.1192   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648   -1.1061   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    0.5548    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318   -0.5719   -0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003   -1.0351    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    1.0510   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206   -0.6208    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154    0.5586   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206    1.0657    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149   -0.9923   -0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2199    1.2051   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -1.1626   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -0.2789    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129    0.2358    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
M  CHG  1  19  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dialumane tetradecahydric acid dimagnesium tetrasilane hydroxide	Generator

Chemical Formula

Al₂H₄₅Mg₂O₁₅Si₄

Average Molecular Weight

500.259

Monoisotopic Molecular Weight

499.1172609

IUPAC Name

dialumane tetradecahydrate dimagnesium tetrasilane hydroxide

Traditional Name

dialumane tetradecahydrate dimagnesium tetrasilane hydroxide

CAS Registry Number

Not Available

SMILES

O.O.O.O.O.O.O.O.O.O.O.O.O.O.[OH-].[Mg].[Mg].[Al].[Al].[SiH4].[SiH4].[SiH4].[SiH4]

InChI Identifier

InChI=1S/2Al.2Mg.15H2O.4H4Si/h;;;;15*1H2;4*1H4/p-1

InChI Key

NZGMGOQZZYLMJW-UHFFFAOYSA-M

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.

Kingdom

Inorganic compounds

Super Class

Mixed metal/non-metal compounds

Class

Post-transition metal oxoanionic compounds

Sub Class

Post-transition metal hydroxides

Direct Parent

Post-transition metal hydroxides

Alternative Parents

Substituents

Post-transition metal hydroxide
Inorganic hydride
Inorganic oxide
Inorganic salt
Inorganic metalloid salt

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	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	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	194.638	32859911
AllCCS	[M+H-H2O]+	192.414	32859911
AllCCS	[M+Na]+	197.277	32859911
AllCCS	[M+NH4]+	196.689	32859911
AllCCS	[M-H]-	616.318	32859911
AllCCS	[M+Na-2H]-	628.354	32859911
AllCCS	[M+HCOO]-	641.369	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palygorskite 10V, Positive-QTOF	splash10-014i-0000090000-982cc96aef4a3a0f1a73	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palygorskite 20V, Positive-QTOF	splash10-014i-0000090000-982cc96aef4a3a0f1a73	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palygorskite 40V, Positive-QTOF	splash10-014i-0000090000-982cc96aef4a3a0f1a73	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palygorskite 10V, Negative-QTOF	splash10-03di-0000090000-94871a4e5ba45d2d5ea5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palygorskite 20V, Negative-QTOF	splash10-03di-0000090000-94871a4e5ba45d2d5ea5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palygorskite 40V, Negative-QTOF	splash10-03di-0000090000-94871a4e5ba45d2d5ea5	2016-08-03	Wishart Lab	View Spectrum

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

FDB015446

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Palygorskite (HMDB0303557)

MOL for HMDB0303557 (Palygorskite)

3D MOL for HMDB0303557 (Palygorskite)

3D SDF for HMDB0303557 (Palygorskite)

3D-SDF for HMDB0303557 (Palygorskite)

PDB for HMDB0303557 (Palygorskite)

3D PDB for HMDB0303557 (Palygorskite)

SMILES for HMDB0303557 (Palygorskite)

INCHI for HMDB0303557 (Palygorskite)

Structure for HMDB0303557 (Palygorskite)

3D Structure for HMDB0303557 (Palygorskite)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra