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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:07:37 UTC

Update Date

2021-09-26 23:14:37 UTC

HMDB ID

HMDB0257969

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate

Description

[(4-{[hydroxy(phosphanyloxy)phosphoryl]oxy}-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl)oxy]phosphonic acid belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. Based on a literature review very few articles have been published on [(4-{[hydroxy(phosphanyloxy)phosphoryl]oxy}-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl)oxy]phosphonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(2s,3r,5s,6s)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112121072D          

 37 37  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  1 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END

HMDB0257969
     RDKit          3D
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen pho...
 56 56  0  0  0  0  0  0  0  0999 V2000
   -2.0878   -3.5968    0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362   -2.7695   -0.9695 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1456   -2.1036   -0.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181   -3.8069   -2.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976   -1.5530   -1.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -0.9668   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149    0.4874   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996    0.6141   -0.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048    1.3806   -1.3802 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6788    0.4807   -1.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3350    2.7727   -0.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518    1.7892   -2.6314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    1.2529    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    1.1138    1.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035    2.6052    2.4183 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.4962    2.5742    2.5712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    3.8063    1.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    3.0361    3.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    0.8808    0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023    1.2708   -0.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    2.4187   -0.0059 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.2152    3.3432    1.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    3.2440   -1.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048    1.5993    0.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612    1.5743   -0.8448 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568   -0.6265    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176   -1.0585    1.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129   -1.9306    2.6753 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.5451   -0.9739    3.7998 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281   -3.1063    2.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904   -2.7461    3.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -1.1228   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248   -2.3931   -0.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607   -2.3914   -2.1383 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6839   -1.0222   -2.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992   -3.5179   -3.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -2.6477   -1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6450   -2.8205    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468   -3.5871   -3.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482   -1.4325    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504    0.9496   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856    3.4779   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193    2.4824   -3.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388    2.3259    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987    4.1056    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619    2.8558    4.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    1.3905    1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548    2.5965   -2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334    0.5289   -1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    2.8884   -1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118   -0.9447    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082   -2.6589    2.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345   -2.7273    4.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781   -0.4092   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404   -4.1951   -2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675   -2.7373   -2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 19 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 26 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 32  6  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  7 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 23 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 36 55  1  0
 37 56  1  0
M  END


  Mrv1652309112121072D          

 37 37  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  1 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257969

> <DATABASE_NAME>
hmdb

> <SMILES>
OP(O)(=O)OC1C(OP(O)(O)=O)C(OP(O)(O)=O)C(OP(O)(=O)OP)C(OP(O)(O)=O)C1OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H19O24P7/c7-32(8,9)24-1-2(25-33(10,11)12)4(27-35(16,17)18)6(29-37(22,23)30-31)5(28-36(19,20)21)3(1)26-34(13,14)15/h1-6H,31H2,(H,22,23)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)

> <INCHI_KEY>
QQASWOALRVFBID-UHFFFAOYSA-N

> <FORMULA>
C6H19O24P7

> <MOLECULAR_WEIGHT>
692.01

> <EXACT_MASS>
691.842960478

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.8209706591695

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3-{[hydroxy(phosphanyloxy)phosphoryl]oxy}-2,4,5,6-tetrakis(phosphonooxy)cyclohexyl)oxy]phosphonic acid

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-5.5956

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-11

> <JCHEM_PKA>
0.5803538557085881

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.14322014128751626

> <JCHEM_POLAR_SURFACE_AREA>
389.56000000000006

> <JCHEM_REFRACTIVITY>
106.598

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-{[hydroxy(phosphanyloxy)phosphoryl]oxy}-2,4,5,6-tetrakis(phosphonooxy)cyclohexyl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257969
     RDKit          3D
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen pho...
 56 56  0  0  0  0  0  0  0  0999 V2000
   -2.0878   -3.5968    0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362   -2.7695   -0.9695 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1456   -2.1036   -0.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181   -3.8069   -2.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976   -1.5530   -1.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -0.9668   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149    0.4874   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996    0.6141   -0.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048    1.3806   -1.3802 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6788    0.4807   -1.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3350    2.7727   -0.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518    1.7892   -2.6314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    1.2529    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    1.1138    1.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035    2.6052    2.4183 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.4962    2.5742    2.5712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    3.8063    1.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    3.0361    3.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    0.8808    0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023    1.2708   -0.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    2.4187   -0.0059 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.2152    3.3432    1.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    3.2440   -1.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048    1.5993    0.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612    1.5743   -0.8448 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568   -0.6265    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176   -1.0585    1.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129   -1.9306    2.6753 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.5451   -0.9739    3.7998 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281   -3.1063    2.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904   -2.7461    3.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -1.1228   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248   -2.3931   -0.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607   -2.3914   -2.1383 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6839   -1.0222   -2.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992   -3.5179   -3.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -2.6477   -1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6450   -2.8205    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468   -3.5871   -3.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482   -1.4325    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504    0.9496   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856    3.4779   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193    2.4824   -3.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388    2.3259    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987    4.1056    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619    2.8558    4.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    1.3905    1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548    2.5965   -2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334    0.5289   -1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    2.8884   -1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118   -0.9447    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082   -2.6589    2.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345   -2.7273    4.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781   -0.4092   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404   -4.1951   -2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675   -2.7373   -2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 19 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 26 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 32  6  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  7 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 23 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 36 55  1  0
 37 56  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0      -1.334   3.850   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0       0.206   3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.874   3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0      -2.667   0.000   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0      -1.897   1.334   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -3.437  -1.334   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      -0.000  -3.080   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0       0.770  -4.414   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.770  -1.746   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      -1.334  -5.390   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0       4.001  -2.310   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0       2.461  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.541  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0       5.335   1.540   0.000  0.00  0.00           P+0
HETATM   30  O   UNK     0       4.565   0.206   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.105   2.874   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   34  P   UNK     0       2.667   4.620   0.000  0.00  0.00           P+0
HETATM   35  O   UNK     0       3.437   3.286   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.897   5.954   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
CONECT    1    2    6   33                                                  
CONECT    2    1    3   28                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    5   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    4   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21                                                            
CONECT   23    3   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28    2   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33    1   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   74    0
END

COMPND    HMDB0257969
HETATM    1  O1  UNL     1      -2.088  -3.597   0.135  1.00  0.00           O  
HETATM    2  P1  UNL     1      -2.736  -2.769  -0.970  1.00  0.00           P  
HETATM    3  O2  UNL     1      -4.146  -2.104  -0.314  1.00  0.00           O  
HETATM    4  O3  UNL     1      -3.118  -3.807  -2.238  1.00  0.00           O  
HETATM    5  O4  UNL     1      -1.698  -1.553  -1.507  1.00  0.00           O  
HETATM    6  C1  UNL     1      -1.103  -0.967  -0.418  1.00  0.00           C  
HETATM    7  C2  UNL     1      -1.415   0.487  -0.387  1.00  0.00           C  
HETATM    8  O5  UNL     1      -2.800   0.614  -0.130  1.00  0.00           O  
HETATM    9  P2  UNL     1      -3.605   1.381  -1.380  1.00  0.00           P  
HETATM   10  O6  UNL     1      -4.679   0.481  -1.950  1.00  0.00           O  
HETATM   11  O7  UNL     1      -4.335   2.773  -0.757  1.00  0.00           O  
HETATM   12  O8  UNL     1      -2.552   1.789  -2.631  1.00  0.00           O  
HETATM   13  C3  UNL     1      -0.710   1.253   0.693  1.00  0.00           C  
HETATM   14  O9  UNL     1      -1.407   1.114   1.890  1.00  0.00           O  
HETATM   15  P3  UNL     1      -2.003   2.605   2.418  1.00  0.00           P  
HETATM   16  O10 UNL     1      -3.496   2.574   2.571  1.00  0.00           O  
HETATM   17  O11 UNL     1      -1.640   3.806   1.262  1.00  0.00           O  
HETATM   18  O12 UNL     1      -1.214   3.036   3.838  1.00  0.00           O  
HETATM   19  C4  UNL     1       0.743   0.881   0.841  1.00  0.00           C  
HETATM   20  O13 UNL     1       1.402   1.271  -0.315  1.00  0.00           O  
HETATM   21  P4  UNL     1       2.601   2.419  -0.006  1.00  0.00           P  
HETATM   22  O14 UNL     1       2.215   3.343   1.118  1.00  0.00           O  
HETATM   23  O15 UNL     1       2.930   3.244  -1.439  1.00  0.00           O  
HETATM   24  O16 UNL     1       4.005   1.599   0.452  1.00  0.00           O  
HETATM   25  P5  UNL     1       5.161   1.574  -0.845  1.00  0.00           P  
HETATM   26  C5  UNL     1       0.857  -0.626   0.939  1.00  0.00           C  
HETATM   27  O17 UNL     1       2.118  -1.058   1.252  1.00  0.00           O  
HETATM   28  P6  UNL     1       2.213  -1.931   2.675  1.00  0.00           P  
HETATM   29  O18 UNL     1       2.545  -0.974   3.800  1.00  0.00           O  
HETATM   30  O19 UNL     1       3.428  -3.106   2.483  1.00  0.00           O  
HETATM   31  O20 UNL     1       0.790  -2.746   3.052  1.00  0.00           O  
HETATM   32  C6  UNL     1       0.409  -1.123  -0.444  1.00  0.00           C  
HETATM   33  O21 UNL     1       0.825  -2.393  -0.707  1.00  0.00           O  
HETATM   34  P7  UNL     1       1.761  -2.391  -2.138  1.00  0.00           P  
HETATM   35  O22 UNL     1       1.684  -1.022  -2.804  1.00  0.00           O  
HETATM   36  O23 UNL     1       1.199  -3.518  -3.245  1.00  0.00           O  
HETATM   37  O24 UNL     1       3.399  -2.648  -1.761  1.00  0.00           O  
HETATM   38  H1  UNL     1      -4.645  -2.821   0.158  1.00  0.00           H  
HETATM   39  H2  UNL     1      -2.647  -3.587  -3.076  1.00  0.00           H  
HETATM   40  H3  UNL     1      -1.448  -1.433   0.539  1.00  0.00           H  
HETATM   41  H4  UNL     1      -1.250   0.950  -1.381  1.00  0.00           H  
HETATM   42  H5  UNL     1      -3.686   3.478  -0.554  1.00  0.00           H  
HETATM   43  H6  UNL     1      -2.919   2.482  -3.218  1.00  0.00           H  
HETATM   44  H7  UNL     1      -0.739   2.326   0.409  1.00  0.00           H  
HETATM   45  H8  UNL     1      -0.699   4.106   1.405  1.00  0.00           H  
HETATM   46  H9  UNL     1      -1.762   2.856   4.625  1.00  0.00           H  
HETATM   47  H10 UNL     1       1.122   1.391   1.746  1.00  0.00           H  
HETATM   48  H11 UNL     1       2.855   2.596  -2.181  1.00  0.00           H  
HETATM   49  H12 UNL     1       4.833   0.529  -1.813  1.00  0.00           H  
HETATM   50  H13 UNL     1       5.103   2.888  -1.497  1.00  0.00           H  
HETATM   51  H14 UNL     1       0.112  -0.945   1.710  1.00  0.00           H  
HETATM   52  H15 UNL     1       4.308  -2.659   2.681  1.00  0.00           H  
HETATM   53  H16 UNL     1       0.635  -2.727   4.046  1.00  0.00           H  
HETATM   54  H17 UNL     1       0.778  -0.409  -1.219  1.00  0.00           H  
HETATM   55  H18 UNL     1       0.640  -4.195  -2.797  1.00  0.00           H  
HETATM   56  H19 UNL     1       3.868  -2.737  -2.619  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   38
CONECT    4   39
CONECT    5    6
CONECT    6    7   32   40
CONECT    7    8   13   41
CONECT    8    9
CONECT    9   10   10   11   12
CONECT   11   42
CONECT   12   43
CONECT   13   14   19   44
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   17   45
CONECT   18   46
CONECT   19   20   26   47
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   23   48
CONECT   24   25
CONECT   25   49   50
CONECT   26   27   32   51
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   52
CONECT   31   53
CONECT   32   33   54
CONECT   33   34
CONECT   34   35   35   36   37
CONECT   36   55
CONECT   37   56
END

HMDB0257969
     RDKit          3D
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen pho...
 56 56  0  0  0  0  0  0  0  0999 V2000
   -2.0878   -3.5968    0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362   -2.7695   -0.9695 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1456   -2.1036   -0.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181   -3.8069   -2.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976   -1.5530   -1.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -0.9668   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149    0.4874   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996    0.6141   -0.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048    1.3806   -1.3802 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6788    0.4807   -1.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3350    2.7727   -0.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518    1.7892   -2.6314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    1.2529    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    1.1138    1.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035    2.6052    2.4183 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.4962    2.5742    2.5712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    3.8063    1.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    3.0361    3.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    0.8808    0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023    1.2708   -0.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    2.4187   -0.0059 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.2152    3.3432    1.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    3.2440   -1.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048    1.5993    0.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612    1.5743   -0.8448 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568   -0.6265    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176   -1.0585    1.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129   -1.9306    2.6753 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.5451   -0.9739    3.7998 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281   -3.1063    2.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904   -2.7461    3.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -1.1228   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248   -2.3931   -0.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607   -2.3914   -2.1383 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6839   -1.0222   -2.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992   -3.5179   -3.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -2.6477   -1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6450   -2.8205    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468   -3.5871   -3.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482   -1.4325    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504    0.9496   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856    3.4779   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193    2.4824   -3.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388    2.3259    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987    4.1056    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619    2.8558    4.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    1.3905    1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548    2.5965   -2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334    0.5289   -1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    2.8884   -1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118   -0.9447    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082   -2.6589    2.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345   -2.7273    4.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781   -0.4092   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404   -4.1951   -2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675   -2.7373   -2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 19 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 26 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 32  6  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  7 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 23 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 36 55  1  0
 37 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(4-{[hydroxy(phosphanyloxy)phosphoryl]oxy}-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl)oxy]phosphonate	Generator
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphoric acid	Generator

Chemical Formula

C₆H₁₉O₂₄P₇

Average Molecular Weight

692.01

Monoisotopic Molecular Weight

691.842960478

IUPAC Name

[(3-{[hydroxy(phosphanyloxy)phosphoryl]oxy}-2,4,5,6-tetrakis(phosphonooxy)cyclohexyl)oxy]phosphonic acid

Traditional Name

(3-{[hydroxy(phosphanyloxy)phosphoryl]oxy}-2,4,5,6-tetrakis(phosphonooxy)cyclohexyl)oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

OP(O)(=O)OC1C(OP(O)(O)=O)C(OP(O)(O)=O)C(OP(O)(=O)OP)C(OP(O)(O)=O)C1OP(O)(O)=O

InChI Identifier

InChI=1S/C6H19O24P7/c7-32(8,9)24-1-2(25-33(10,11)12)4(27-35(16,17)18)6(29-37(22,23)30-31)5(28-36(19,20)21)3(1)26-34(13,14)15/h1-6H,31H2,(H,22,23)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)

InChI Key

QQASWOALRVFBID-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Inositol phosphates

Alternative Parents

Substituents

Inositol phosphate
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	0.17	ALOGPS
logP	-5.6	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	0.14	ChemAxon
Physiological Charge	-11	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	389.56 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	106.6 m³·mol⁻¹	ChemAxon
Polarizability	44.82 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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
DeepCCS	[M+H]+	188.402	30932474
DeepCCS	[M-H]-	186.007	30932474
DeepCCS	[M-2H]-	218.999	30932474
DeepCCS	[M+Na]+	195.36	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate	OP(O)(=O)OC1C(OP(O)(O)=O)C(OP(O)(O)=O)C(OP(O)(=O)OP)C(OP(O)(O)=O)C1OP(O)(O)=O	4631.8	Standard polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate	OP(O)(=O)OC1C(OP(O)(O)=O)C(OP(O)(O)=O)C(OP(O)(=O)OP)C(OP(O)(O)=O)C1OP(O)(O)=O	3265.2	Standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate	OP(O)(=O)OC1C(OP(O)(O)=O)C(OP(O)(O)=O)C(OP(O)(=O)OP)C(OP(O)(O)=O)C1OP(O)(O)=O	5630.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP)C(OP(=O)(O)O)C1OP(=O)(O)O	4903.7	Semi standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP)C(OP(=O)(O)O)C1OP(=O)(O)O	4640.1	Standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP)C(OP(=O)(O)O)C1OP(=O)(O)O	7310.0	Standard polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP)C1OP(=O)(O)O	4903.5	Semi standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP)C1OP(=O)(O)O	4640.0	Standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP)C1OP(=O)(O)O	7310.0	Standard polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TMS,isomer #3	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)OP	4903.3	Semi standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TMS,isomer #3	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)OP	4640.6	Standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TMS,isomer #3	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)OP	7310.0	Standard polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TMS,isomer #4	C[Si](C)(C)OP(=O)(OP)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O	4881.7	Semi standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TMS,isomer #4	C[Si](C)(C)OP(=O)(OP)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O	4618.1	Standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TMS,isomer #4	C[Si](C)(C)OP(=O)(OP)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O	7189.3	Standard polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #1	C[Si](C)(C)OP(=O)(OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP)C(OP(=O)(O)O)C1OP(=O)(O)O)O[Si](C)(C)C	4706.6	Semi standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #1	C[Si](C)(C)OP(=O)(OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP)C(OP(=O)(O)O)C1OP(=O)(O)O)O[Si](C)(C)C	4714.8	Standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #1	C[Si](C)(C)OP(=O)(OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP)C(OP(=O)(O)O)C1OP(=O)(O)O)O[Si](C)(C)C	6806.2	Standard polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #10	C[Si](C)(C)OP(=O)(OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)OP)O[Si](C)(C)C	4705.8	Semi standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #10	C[Si](C)(C)OP(=O)(OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)OP)O[Si](C)(C)C	4713.9	Standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #10	C[Si](C)(C)OP(=O)(OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)OP)O[Si](C)(C)C	6806.2	Standard polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #11	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)OP	4758.7	Semi standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #11	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)OP	4747.8	Standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #11	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)OP	6830.7	Standard polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #12	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(OP)O[Si](C)(C)C	4742.5	Semi standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #12	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(OP)O[Si](C)(C)C	4724.4	Standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #12	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(OP)O[Si](C)(C)C	6718.0	Standard polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP)C(OP(=O)(O)O)C1OP(=O)(O)O[Si](C)(C)C	4759.0	Semi standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP)C(OP(=O)(O)O)C1OP(=O)(O)O[Si](C)(C)C	4748.3	Standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP)C(OP(=O)(O)O)C1OP(=O)(O)O[Si](C)(C)C	6830.7	Standard polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #3	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)O	4758.9	Semi standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #3	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)O	4747.6	Standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #3	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)O	6830.7	Standard polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(OP)O[Si](C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O)O	4742.7	Semi standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(OP)O[Si](C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O)O	4723.5	Standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(OP)O[Si](C)(C)C)C(OP(=O)(O)O)C1OP(=O)(O)O	6717.9	Standard polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #5	C[Si](C)(C)OP(=O)(OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP)C1OP(=O)(O)O)O[Si](C)(C)C	4706.8	Semi standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #5	C[Si](C)(C)OP(=O)(OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP)C1OP(=O)(O)O)O[Si](C)(C)C	4714.6	Standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #5	C[Si](C)(C)OP(=O)(OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP)C1OP(=O)(O)O)O[Si](C)(C)C	6806.2	Standard polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)OP)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)O	4759.4	Semi standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)OP)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)O	4747.2	Standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)OP)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C1OP(=O)(O)O	6830.7	Standard polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #7	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)OP)C1OP(=O)(O)O	4758.9	Semi standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #7	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)OP)C1OP(=O)(O)O	4747.5	Standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #7	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O[Si](C)(C)C)C(OP(=O)(O)OP)C1OP(=O)(O)O	6830.7	Standard polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #8	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(OP)O[Si](C)(C)C)C1OP(=O)(O)O	4742.7	Semi standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #8	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(OP)O[Si](C)(C)C)C1OP(=O)(O)O	4723.4	Standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #8	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(OP)O[Si](C)(C)C)C1OP(=O)(O)O	6717.9	Standard polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #9	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP)C1OP(=O)(O)O[Si](C)(C)C	4758.8	Semi standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #9	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP)C1OP(=O)(O)O[Si](C)(C)C	4748.6	Standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #9	C[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP)C1OP(=O)(O)O[Si](C)(C)C	6830.7	Standard polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP)C(OP(=O)(O)O)C1OP(=O)(O)O	5135.2	Semi standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP)C(OP(=O)(O)O)C1OP(=O)(O)O	4785.6	Standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP)C(OP(=O)(O)O)C1OP(=O)(O)O	7306.9	Standard polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP)C1OP(=O)(O)O	5134.9	Semi standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP)C1OP(=O)(O)O	4785.5	Standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP)C1OP(=O)(O)O	7306.9	Standard polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)OP	5135.5	Semi standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)OP	4786.3	Standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)OP	7306.9	Standard polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(OP)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O	5122.9	Semi standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(OP)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O	4760.6	Standard non polar	33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(OP)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O	7187.4	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10627849

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for [(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate (HMDB0257969)

MOL for HMDB0257969 ([(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate)

3D MOL for HMDB0257969 ([(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate)

3D SDF for HMDB0257969 ([(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate)

3D-SDF for HMDB0257969 ([(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate)

PDB for HMDB0257969 ([(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate)

3D PDB for HMDB0257969 ([(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate)

SMILES for HMDB0257969 ([(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate)

INCHI for HMDB0257969 ([(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate)

Structure for HMDB0257969 ([(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate)

3D Structure for HMDB0257969 ([(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized