Hmdb loader

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

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 19:07:37 UTC
Update Date2021-09-26 23:14:37 UTC
HMDB IDHMDB0257969
Secondary Accession NumbersNone
Metabolite Identification
Common Name[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate
Description[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate 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 [(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate. 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

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


  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
Download

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

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
Download

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


  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

$$$$
Download

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

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
Download

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

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
Download

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

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
Download

SMILES for HMDB0257969 ([(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
Download

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

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)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphoric acidGenerator
[(4-{[hydroxy(phosphanyloxy)phosphoryl]oxy}-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl)oxy]phosphonateHMDB
Chemical FormulaC6H19O24P7
Average Molecular Weight692.01
Monoisotopic Molecular Weight691.842960478
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 NumberNot 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 KeyQQASWOALRVFBID-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentInositol 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 FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.17ALOGPS
logP-5.6ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)0.14ChemAxon
Physiological Charge-11ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area389.56 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity106.6 m³·mol⁻¹ChemAxon
Polarizability44.82 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+188.40230932474
DeepCCS[M-H]-186.00730932474
DeepCCS[M-2H]-218.99930932474
DeepCCS[M+Na]+195.3630932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 1.98 minutes32390414
Predicted by Siyang on May 30, 202211.7943 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20229.29 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid438.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid358.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid5.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid228.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid110.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid403.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid307.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1514.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid656.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid64.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid651.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid204.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid556.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate1616.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA962.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water1038.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphateOP(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)=O4631.8Standard polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphateOP(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)=O3265.2Standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphateOP(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)=O5630.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TMS,isomer #1C[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)O4903.7Semi standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TMS,isomer #1C[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)O4640.1Standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TMS,isomer #1C[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)O7310.0Standard polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TMS,isomer #2C[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)O4903.5Semi standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TMS,isomer #2C[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)O4640.0Standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TMS,isomer #2C[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)O7310.0Standard polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TMS,isomer #3C[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)OP4903.3Semi standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TMS,isomer #3C[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)OP4640.6Standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TMS,isomer #3C[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)OP7310.0Standard polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TMS,isomer #4C[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)O4881.7Semi standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TMS,isomer #4C[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)O4618.1Standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TMS,isomer #4C[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)O7189.3Standard polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #1C[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)C4706.6Semi standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #1C[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)C4714.8Standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #1C[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)C6806.2Standard polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #10C[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)C4705.8Semi standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #10C[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)C4713.9Standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #10C[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)C6806.2Standard polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #11C[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)OP4758.7Semi standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #11C[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)OP4747.8Standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #11C[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)OP6830.7Standard polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #12C[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)C4742.5Semi standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #12C[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)C4724.4Standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #12C[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)C6718.0Standard polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #2C[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)C4759.0Semi standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #2C[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)C4748.3Standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #2C[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)C6830.7Standard polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #3C[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)O4758.9Semi standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #3C[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)O4747.6Standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #3C[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)O6830.7Standard polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #4C[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)O4742.7Semi standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #4C[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)O4723.5Standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #4C[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)O6717.9Standard polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #5C[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)C4706.8Semi standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #5C[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)C4714.6Standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #5C[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)C6806.2Standard polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #6C[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)O4759.4Semi standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #6C[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)O4747.2Standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #6C[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)O6830.7Standard polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #7C[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)O4758.9Semi standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #7C[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)O4747.5Standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #7C[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)O6830.7Standard polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #8C[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)O4742.7Semi standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #8C[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)O4723.4Standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #8C[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)O6717.9Standard polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #9C[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)C4758.8Semi standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #9C[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)C4748.6Standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,2TMS,isomer #9C[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)C6830.7Standard polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TBDMS,isomer #1CC(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)O5135.2Semi standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TBDMS,isomer #1CC(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)O4785.6Standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TBDMS,isomer #1CC(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)O7306.9Standard polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TBDMS,isomer #2CC(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)O5134.9Semi standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TBDMS,isomer #2CC(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)O4785.5Standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TBDMS,isomer #2CC(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)O7306.9Standard polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TBDMS,isomer #3CC(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)OP5135.5Semi standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TBDMS,isomer #3CC(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)OP4786.3Standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TBDMS,isomer #3CC(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)OP7306.9Standard polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TBDMS,isomer #4CC(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)O5122.9Semi standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TBDMS,isomer #4CC(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)O4760.6Standard non polar33892256
[(2S,3R,5S,6S)-2,3,4,5,6-Pentaphosphonooxycyclohexyl] phosphanyl hydrogen phosphate,1TBDMS,isomer #4CC(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)O7187.4Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10627849
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21881159
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]